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Sample records for reference compound larh3b2

  1. Superconductivity in the ternary rare-earth (Y, La, and Lu) compounds RPd2Si2 and RRh2Si2

    NARCIS (Netherlands)

    Palstra, T.T.M.; Lu, G.; Menovsky, A.A.; Nieuwenhuys, G.J.; Kes, P.H.; Mydosh, J.A.

    1986-01-01

    We have investigated the superconducting and metallurgical properties of the ternary compounds RPd2Si2 and RRh2Si2 with R = Y, La, and Lu. All RPd2Si2 compounds and LaRh2Si2 were found to be type-I superconductors below 1 K. A detailed metallurgical analysis shows that segregation of second phases

  2. Magnetic properties and magnetocaloric effect of HoCo3B2 compound

    Science.gov (United States)

    Zheng, X. Q.; Xu, J. W.; Zhang, H.; Zhang, J. Y.; Wang, S. G.; Zhang, Y.; Xu, Z. Y.; Wang, L. C.; Shen, B. G.

    2018-05-01

    A sample of HoCo3B2 compound was synthesized, and the magnetic and MCE properties were investigated. Compound shows a change corresponding to R-R (R = rare earth) sublattice magnetic order transition and the transition temperature is determined to be 11.8 K (TC). The characteristic of Arrott plots with positive slope around TC was observed, indicating a second-order phase transition. Based on isothermal magnetization data, together with Maxwell's relationship, the magnetic entropy change (-ΔSM) was calculated. The maximum -ΔSM reaches 7.8, 12.7 and 14.4 J/kg K for field range of 0-2 T, 0-5 T and 0-7 T, respectively. Accordingly, the value of RC (refrigerant capacity) is 99, 289 and 432 J/kg for above field ranges. The large MCE of HoCo3B2 compound indicates its potential application for magnetic refrigeration in low temperature range.

  3. Magnetic properties and magnetocaloric effect of HoCo3B2 compound

    Directory of Open Access Journals (Sweden)

    X. Q. Zheng

    2018-05-01

    Full Text Available A sample of HoCo3B2 compound was synthesized, and the magnetic and MCE properties were investigated. Compound shows a change corresponding to R-R (R = rare earth sublattice magnetic order transition and the transition temperature is determined to be 11.8 K (TC. The characteristic of Arrott plots with positive slope around TC was observed, indicating a second-order phase transition. Based on isothermal magnetization data, together with Maxwell’s relationship, the magnetic entropy change (-ΔSM was calculated. The maximum -ΔSM reaches 7.8, 12.7 and 14.4 J/kg K for field range of 0-2 T, 0-5 T and 0-7 T, respectively. Accordingly, the value of RC (refrigerant capacity is 99, 289 and 432 J/kg for above field ranges. The large MCE of HoCo3B2 compound indicates its potential application for magnetic refrigeration in low temperature range.

  4. Comprehensive and Facile Synthesis of Some Functionalized Bis-Heterocyclic Compounds Containing a Thieno[2,3-b]thiophene Motif

    Science.gov (United States)

    Mabkhot, Yahia N.; Barakat, Assem; Al-Majid, Abdullah M.; Alshahrani, Saeed A.

    2012-01-01

    A comprehensive and facile method for the synthesis of new functionalized bis-heterocyclic compounds containing a thieno[2,3-b]thiophene motif is described. The hitherto unknown bis-pyrazolothieno[2,3-b]thiophene derivatives 2a–c, bis-pyridazin othieno[2,3-b]thiophene derivatives 4, bis-pyridinothieno[2,3-b]thiophene derivatives 6a,b, and to an analogous bis-pyridinothieno[2,3-b]thiophene nitrile derivatives 7 are obtained. Additionally, the novel bis-pyradazinonothieno[2,3-b]thiophene derivatives 9, and nicotinic acid derivatives 10, 11 are obtained via bis-dienamide 8. The structures of all newly synthesized compounds have been elucidated by 1H, 13C NMR, GCMS, and IR spectrometry. These compounds represent a new class of sulfur and Nitrogen containing heterocycles that should also be of interest as new materials. PMID:22408452

  5. Magnetic and Moessbauer studies on GdCo3B2 and DyCo3B2

    International Nuclear Information System (INIS)

    Malik, S.K.; Umarji, A.M.; Shenoy, G.K.

    1984-10-01

    Magnetization and Moessbauer studies have been carried out on GdCo 3 B 2 and DyCo 3 B 2 . These compounds are magnetically ordered with Curie temperatures of 56 0 and 21 0 K respectively. The Co atoms are either nonmagnetic or carry a small moment in these compounds. The saturation moment of DyCo 3 B 2 at 5 0 K is smaller than the Dy 3+ free-ion value. From 161 Dy Moessbauer studies, the measured hyperfine magnetic field at the Dy site is also observed to be smaller than the free-ion value. 155 Gd Moessbauer measurements in GdCo 3 B 2 reveal the presence of large crystalline electric fields at the rare earth site. This causes the moment and the hyperfine field at the Dy site in DyCo 3 B 2 to be reduced from its free-ion value

  6. Preparation, characterization, and thermal stability of B2O3-ZrO2

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    Theresia Debora Simbolon

    2017-04-01

    Full Text Available Synthesis of the borate-based compound with ZrOCl2 to form B2O3-ZrO2 has been conducted. The compound was characterized by FT-IR spectrophotometer, X-ray diffraction, acidity and thermal stability test. The results showed that the FT-IR main vibration spectrum of B2O3-ZrO2 compound has appeared at wave number 401.2 cm-1 for Zr-O bonding vibration, 617.2 cm-1 for B-O-B bonding vibration and 910.4 cm-1 for B-O bonding vibration. The XRD diffraction pattern shows B2O3-ZrO2 compound has an amorphous structure. The FT-IR spectrum after saturated with ammonia and potentiometric titration indicates that the compound of B2O3-ZrO2 has acidic properties with a strong level of acidity. Thermal stability test shows that the B2O3-ZrO2 compounds have high stability on temperature with increasing crystallinity after the compound was heated at 700 °C. Keywords: B2O3-ZrO2, impregnation, thermal stability.

  7. Anti-Pseudomonas aeruginosa compound, 1,2,3,4-tetrahydro-1,3,5-triazine derivative, exerts its action by primarily targeting MreB.

    Science.gov (United States)

    Yamachika, Shinichiro; Sugihara, Chika; Tsuji, Hayato; Muramatsu, Yasunori; Kamai, Yasuki; Yamashita, Makoto

    2012-01-01

    In order to find new anti-Pseudomonas agents, we carried out whole-cell based P. aeruginosa growth assay, and identified 1,2,3,4-tetrahydro-1,3,5-triazine (Compound A). This compound showed anti-Pseudomonas activity against wild as well as pumpless strain equally at a same concentration. Also, this compound was structurally very similar to A22, which is known to inhibit the bacterial actin-like protein MreB. By the analysis of resistant strains, the primary target of this compound in P. aeruginosa was definitely confirmed to be MreB. In addition, these compounds showed a bacteriostatic effect, and induced the morphology changes in P. aeruginosa from rod shape to sphere shape, which leads to be clinically favorable in terms of susceptibility to phagocytosis and release of endotoxin. These results display that Compound A is a very attractive compound which shows anti-P. aeruginosa activity based on inhibition of MreB without being affected by efflux pumps, and could provide a new step toward development of new promising anti-Pseudomonas agents, MreB inhibitors.

  8. Circular Cationic Compounds B3Rgn+ of Triangular Ion B3 Trapping Rare Gases

    Institute of Scientific and Technical Information of China (English)

    ZHANG Ruiwen; LI Anyong; LI Zhuozhe

    2017-01-01

    The circular cationic compounds B3Rgn+(n=1-3,Rg=He-Rn) formed by the electron-deficient aromatic ion B3+ trapping rare gases were studied theoretically.The formed B-Rg bond has large bonding energy in the range of 60--209 kJ/mol,its length is close to the stun of covalent radii of B and Rg,for Ar-Rn.The analyses based on the natural bond orbitals and electron density topology show that the B-Rg bonds for Ar-Rn have strong covalent character.The geometric structures,binding energy,bond nature and thermodynamic stability of the boron-rare gas compounds show that these species for Ar-Rn may be experimentally available.Several different theoretical studies have demonstrated that these triangular cations are aromatic.

  9. Synthesis and spectroscopic and structural characterization of the monomeric diborylphosphine and diphosphinoborane compounds PhP(BMes2)2 and MesB(PPh2)2 (Mes = 2,4,6-Me3C6H2)

    International Nuclear Information System (INIS)

    Bartlett, R.A.; Dias, H.V.R.; Power, P.P.

    1988-01-01

    The synthesis and spectroscopic and first x-ray structural characterization of a diborylphosphine, PhP(BMes 2 ) 2 (1), and a diphosphinoborane, MesB(PPh 2 ) 2 (2), are described. The structure of 1 has a planar core that involves the phosphorus and two boron atoms and also the five substituent carbons. In addition, the B-P bond lengths are shortened, which suggests a close structural analogy between 1 and the allyl cation. In the case of 2, although the boron remains planar, both phosphorus centers are pyramidal with slightly longer B-P bonds than in 1. Both 1 and 2 are the first examples of their respective classes of compound to be well characterized. Crystal data with Mo Kα radiation (λ = 0.71069 /angstrom/) at 130 K are as follows. 1: a = 14.302 (4) /angstrom/, b = 15.701 (3) /angstrom/, c = 16.601 (6) /angstrom/, β = 109.61 (2)/degrees/; monoclinic, space group C2/c, Z = 4, R = 0.059. 2: a = 7.815 (2) /angstrom/, b = 8.723 (2) /angstrom/, c = 40.147 (10) /angstrom/, β = 94.90 (2)/degrees/; monoclinic, space group P2 1 /n, Z = 4, R = 0.041. A listing of available 11 B and 31 P NMR data on compounds involving triply connected boron and phosphorus centers is also provided and discussed in the context of the data for 1 and 2. 25 references, 2 figures, 4 tables

  10. Enrichment of W2B5 from WO3 and B2O3 by Double SHS Method

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    Bora DERIN

    2018-02-01

    Full Text Available A second self-propagating high-temperature synthesis (SHS was carried out to enrich the W2B5 content in the SHS product containing a mixture of various tungsten boride compounds. In the experiment, the process called Double-SHS (D-SHS was conducted in two steps. In the first SHS reaction, an initial molar composition ratio of WO3:B2O3:Mg mixture was selected as 1:3:8. The product was then hot-leached with hydrochloric acid to eliminate MgO and Mg3B2O6 phases. The leached product, consisting of 72.6 wt.% W2B5, 16.1 wt.% WB, 8.4 wt.% W2B, and 2.9 wt.% W, was again reacted with the Mg and B2O3 mixture by second SHS. After another acid leaching step, W2B5 content in the D-SHS product was found to be 98.2 wt.%. The study showed that D-SHS is an effective method for boron enrichment in the tungsten compounds.DOI: http://dx.doi.org/10.5755/j01.ms.24.1.17834

  11. Study of the CdX-B2X3-X (X=S, Se), CdTe-B-Te systems

    International Nuclear Information System (INIS)

    Odin, I.N.; Grin'ko, V.V.; Safronov, E.V.; Kozlovskij, V.F.

    2001-01-01

    Liquidus surfaces of the CdX-B 2 X 3 -X (X=S, Se), CdTe-B-Te systems are plotted for the first time. It is shown that in equilibrium solid solutions on the basis of ternary Cd 2 B 2 X 5 compounds and binary B 2 X 3 , CdX, BS 2 compounds take part with liquid phases. p gen -T and T-x projects of p-T-x phase diagram of B-S (59-100 at. % S), B-Se (59-100 at. % Se), B-Te systems are plotted . B 2 X 3 , BS 2 compounds are formed in that regions of compositions of B-X systems . In the B-Te system compounds are not formed. Ternary compounds are not formed in the CdTe-B-Te system [ru

  12. Structure and bonding of transition metal-boryl compounds. Theoretical study of [(PH3)2(CO)ClOs-BR2] and [(PH3)2(CO)2ClOs-BR2] (BR2 = BH2, BF2, B(OH)2, B(OCH=CHO), Bcat).

    Science.gov (United States)

    Giju, K T; Bickelhaupt, F M; Frenking, G

    2000-10-16

    Quantum chemical DFT calculations using the B3LYP functionals have been carried out for the electronically unsaturated 16 VE five-coordinate osmium boryl-complexes [(PH3)2(CO)ClOs-BR2] and the 18 VE six-coordinate complexes [(PH3)2(CO)2ClOs-BR2] with BR2 = BH2, BF2, B(OH)2, B(OHC=CHO), and Bcat (cat = catecholate O2C6H4). The bonding situation of the Os-BR2 bond was analyzed with the help of the NBO partitioning scheme. The Os-B bond dissociation energies of the 16 VE complexes are very high, and they do not change very much for the different boryl ligands. The 18 VE complexes have only slightly lower bond energies than the 16 VE species. The Os-B bond in both classes of compounds is provided by a covalent sigma-bond which is polarized toward osmium and by strong charge attraction. Os-->B pi-donation is not important for the Os-B binding interactions, except for the Os-BH2 complexes. The stability of the boryl complexes [Os]-BR2 comes mainly from BB pi-donation. The intraligand charge distribution of the BR2 group changes little when the Os-B bond is formed, except for BH2. The CO ligand in [(PH3)2(CO)2ClOs-BR2] which is trans to BR2 has a relatively weak bond to the osmium atom.

  13. Antiferromagnetic ordering of Er2NiSi3 compound

    International Nuclear Information System (INIS)

    Pakhira, Santanu; Mazumdar, Chandan; Ranganathan, R.

    2014-01-01

    Ternary intermetallics of the stoichiometric composition R 2 TX 3 , where, R = rare earth element, T = d-electron transition metal and X= p-electron element, crystallizes in hexagonal A1B 2 type crystal structure with space group P6/mmm. We report here the synthesis and basic magnetic properties of the compound Er 2 NiSi 3 . Paramagnetic to antiferromagnetic phase change occurs below 5.4 K for this compound. (author)

  14. Ce2Co3Ge5: a new U2Co3Si5 - type valance fluctuating compound

    International Nuclear Information System (INIS)

    Layek, Samar; Hossain, Zakir

    2010-01-01

    Poly crystalline sample of Ce 2 Co 3 Ge 5 have been prepared by arc melting and consequently annealing at 1100 deg C. Rietveld refinement of XRD shows that it crystallize in the orthorhombic U 2 Co 3 Si 5 structure (space group Ibam) with crystal parameters a= 9.802A, b= 11.777A and c= 5.941A and unit cell volume V= 684.8 A 3 The unit cell volume of Ce 2 Co 3 Ge 5 is seen clearly to deviate from that expected on the basis of lanthanide contraction. From susceptibility measurement, effective magnetic moment of this compound μ eff = 0.95 μ B which is lower than magnetic moment free for Ce 3+ ions (2.54 μB) but higher than that of non-magnetic Ce 4+ state (0 μ B ). All these results clearly indicated Ce 2 Co 3 Ge 5 to be a mixed valance compound. (author)

  15. Synthesis and antiproliferative activity of novel polynuclear heterocyclic compounds derived from 2,3-diaminophenazine.

    Science.gov (United States)

    Mahran, Asma M; Ragab, Sherif Sh; Hashem, Ahmed I; Ali, Mamdouh M; Nada, Afaf A

    2015-01-27

    2,3-Diaminophenazine 1 was used as a precursor for the preparation of some novel phenazine derivatives such as imidazo[4,5-b]phenazine-2-thione 2, its methylthio 3, ethyl 1-aryl-3H-[1,2,4]triazolo[2,3-a]imidazo[4,5-b]phenazines 8a-c, ethyl (2Z)-[3-aminophenazin-2-yl)amino](phenylhydrazono)ethanoate 9, pyrazino[2,3-b]phenazine derivatives 10, 12, 15-17, [1,4]diazepino[2,3-b]phenazine derivatives 13, 14, 2,3-dibenzoylaminophenazine 18, 1H-Imidazo[4,5-b]phenazine derivatives 20, 23a-c, 24, 25 and 4-[(E)-(3-amino phenazin-2-yl)diazenyl] derivatives 27-29. All compounds were tested as inhibitors of the proliferation of human lung carcinoma and colorectal cancer cell lines through inhibition of Tyrosine Kinases. Most of compounds exert good activity against the two cancer cell lines. Five compounds (1, 2, 3, 25 and 28) were found to possess the same activity as the standard drug Cisplatin. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  16. Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure

    International Nuclear Information System (INIS)

    Deligoz, E.; Colakoglu, K.; Ciftci, Y. O.

    2012-01-01

    Structural and lattice dynamical properties of ReB 2 , RuB 2 , and OsB 2 in the ReB 2 structure are studied in the framework of density functional theory within the generalized gradient approximation. The present results show that these compounds are dynamically stable for the considered structure. The temperature-dependent behaviors of thermodynamical properties such as internal energy, free energy, entropy, and heat capacity are also presented. The obtained results are in good agreement with the available experimental and theoretical data

  17. Docking, synthesis and bioassay studies of imine derivatives as potential inhibitors for dengue NS2B/ NS3 serine protease

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    Neni Frimayanti

    2017-11-01

    Full Text Available Objective: To search imine derivatives as new active agents against dengue type 2 NS2B/NS3 using molecular docking, since there is no effective vaccine against flaviviral infections. Methods: In this research, molecular docking was performed for a series of imine derivatives and the information obtained from the docking studies was used to explore the binding modes of these imine derivatives with dengue type 2 NS2B/NS3 serine protease. A set of imine were synthesized and bioassay study of the inhibitory activities of these compounds was then performed. Results: The results indicated that MY8 and MY4 have the ability to inhibit DEN2 NS2B/NS3 proteolytic activity. Conclusions: These two compounds were chosen as the reference for the next stage in drug design as new inhibitor agents against NS2B/NS3.

  18. Design of New Competitive Dengue Ns2b/Ns3 Protease Inhibitors—A Computational Approach

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    Noorsaadah Abd. Rahman

    2011-02-01

    Full Text Available Dengue is a serious disease which has become a global health burden in the last decade. Currently, there are no approved vaccines or antiviral therapies to combat the disease. The increasing spread and severity of the dengue virus infection emphasizes the importance of drug discovery strategies that could efficiently and cost-effectively identify antiviral drug leads for development into potent drugs. To this effect, several computational approaches were applied in this work. Initially molecular docking studies of reference ligands to the DEN2 NS2B/NS3 serine protease were carried out. These reference ligands consist of reported competitive inhibitors extracted from Boesenbergia rotunda (i.e., 4-hydroxypanduratin A and panduratin A and three other synthesized panduratin A derivative compounds (i.e., 246DA, 2446DA and 20H46DA. The design of new lead inhibitors was carried out in two stages. In the first stage, the enzyme complexed to the reference ligands was minimized and their complexation energies (i.e., sum of interaction energy and binding energy were computed. New compounds as potential dengue inhibitors were then designed by putting various substituents successively on the benzyl ring A of the reference molecule. These substituted benzyl compounds were then computed for their enzyme-ligand complexation energies. New enzyme-ligand complexes, exhibiting the lowest complexation energies and closest to the computed energy for the reference compounds, were then chosen for the next stage manipulation and design, which involved substituting positions 4 and 5 of the benzyl ring A (positions 3 and 4 for 2446DA with various substituents.

  19. Investigation of phase relationships in subsolidus region of Ln2O3-MoO3-B2O3 systems

    International Nuclear Information System (INIS)

    Lysanova, C.V.; Dzhurinskij, B.F.; Komova, M.G.; Tananaev, I.V.

    1983-01-01

    Phase formation in subsolidus region of Ln 2 O 3 -MoO 3 B 2 O 3 systems (Ln-La, Nd) is studied. Three compounds with mixed oxyanions-boratomolybdates of LnMoBO 6 composition (Ln-La, Ce, Pr, Nd), Ln 2 MoB 2 O 9 (Ln-La, Ce, Pr, Nd, Sm, EU, Gde Tb) Ln 6 Mo 3 B 4 0 24 (Ln-Pr, Nd) are revealed and described

  20. NMR study of Y2(Co1-xFex)14B compounds

    International Nuclear Information System (INIS)

    Maruyama, F.; Ichinose, K.; Nagai, H.; Adachi, K.; Misawa, M.; Tsujimura, A.

    1992-01-01

    59 Co and 89 Y NMR of Y 2 (Co 1-x Fe x ) 14 B compounds has been measured at 4.2 K. The line positions shift rapidly to higher frequency for x≤0.3 and are almost constant for 0.3 1 and 8j 2 sites give a large contribution to the anisotropy of the 3d sublattice. (orig.)

  1. Synthesis of Novel Heterocyclic Compounds Incorporate 4,5,6,7-Tetrahydrobenzo[b]thiophene Together with Their Cytotoxic Evaluations.

    Science.gov (United States)

    Abdallah, Amira Elsayed Mahmoud; Mohareb, Rafat Milad; Khalil, Eid Metwally; Elshamy, Menna Alla Mohamed Abd Elaleem

    2017-01-01

    The 2-amino-3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophene was the key starting compound used to synthesize new thiazole, pyrimidine, pyran, pyridine and thiazine derivatives. The cytotoxicity of the synthesized compounds was studied towards the three cancer cell lines namely MCF-7 (breast adenocarcinoma), NCI-H460 (non-small cell lung cancer) and SF-268 (central nervous system (CNS) cancer) in addition to the normal cell line (WI-38) using doxorubicin as the reference drug. The study showed that compounds 5, 9a, 15b, 17c, 18 and 21b were the most potent compounds.

  2. Densification, characterization and oxidation studies of novel TiB{sub 2}+EuB{sub 6} compounds

    Energy Technology Data Exchange (ETDEWEB)

    Murthy, T.S.R.Ch., E-mail: murthi@barc.gov.in [Materials Group, Bhabha Atomic Research Centre, Mumbai (India); Sonber, J.K.; Vishwanadh, B. [Materials Group, Bhabha Atomic Research Centre, Mumbai (India); Nagaraj, A. [Laser and Plasma Technology Division, Bhabha Atomic Research Centre, Mumbai (India); Sairam, K.; Bedse, R.D.; Chakravartty, J.K. [Materials Group, Bhabha Atomic Research Centre, Mumbai (India)

    2016-06-15

    TiB{sub 2}+EuB{sub 6} ceramic samples with different EuB{sub 6} contents were fabricated using hot -pressing technique. The introduction of EuB{sub 6} promoted the sinterability, fracture toughness and oxidation resistance of TiB{sub 2}. 98.7% TD achieved by adding 2.5% EuB{sub 6} to TiB{sub 2} by hot pressing at a relatively low temperature of 1750 °C, 35 MPa, 1h. Formation of complete solid solution of TiB{sub 2}+EuB{sub 6} observed for all the samples by XRD, EDS and EBSD. Hardness of all samples is measured in the range of 24–27 GPa ∼50% higher fracture toughness value of 5.2 MPa m{sup 1/2} was obtained in the 2.5% EuB{sub 6} contained sample compared to monolithic TiB{sub 2}. Enhancement of oxidation resistance of TiB{sub 2} was observed by EuB{sub 6} addition due to the formation of EuBO{sub 3} and Eu{sub 2}O{sub 3}. Oxidized cross section of TiB{sub 2}+EuB{sub 6} sample was measured as 340 μm, which is ∼35% less than that of monolithic TiB{sub 2} (520 μm), after oxidation at 1400 °C for 8h. - Highlights: • 98.7% TD achieved by adding 2.5% EuB{sub 6} to TiB{sub 2}. • Formation of complete solid solution of TiB{sub 2}+EuB{sub 6} observed. • Fracture toughness value of 5.2 MPa m{sup 1/2} was obtained in the TiB{sub 2}+2.5% EuB{sub 6}. • EuBO{sub 3} and Eu{sub 2}O{sub 3} are enhanced the oxidation resistance of TiB{sub 2} + EuB{sub 6} compound. • Oxide layer thicknesses of TiB{sub 2} and TiB{sub 2}+EuB{sub 6} are 520 μm and 340 μm respectively.

  3. Electronic structure, Fermi surface and optical properties of metallic compound Be8(B48)B2

    International Nuclear Information System (INIS)

    Reshak, A.H.; Azam, Sikander; Alahmed, Z.A.; Chyský, Jan

    2014-01-01

    The band structure, density of states, electronic charge density, Fermi surface and optical properties for B 8 (Be 48 )B 2 compound has been investigated in the support of density functional theory (DFT). The atomic positions of B 8 (Be 48 )B 2 compound were optimized by minimization of the forces acting on the atoms using the full potential linear augmented plane wave (FPLAPW) method. We have employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engal-Vosko GGA (EVGGA) to indulgence the exchange correlation potential by solving Kohn–Sham equations. The result shows that the compound is metallic with sturdy hybridization near the Fermi energy level (E F ). The density of states at Fermi energy, N(E F ), is determined by the overlaping between B-p, B-s and Be-s states. This overlaping is strong enough indicating metallic origin with different values of N(E F ). These values are 16.4, 16.27 and 14.89 states/eV, and the corresponding bare linear low-temperature electronic specific heat coefficient (γ) is found to be 2.84, 2.82 and 2.58 mJ/mol K 2 for EVGGA, GGA and LDA respectively. There exists a strong hybridization between B-s and B-p states, also between B-s and Be-p states around the Fermi level. The Fermi surface is composed of three sheets. These sheets consist of set of holes and electrons. The bonding features of the compounds are analyzed using the electronic charge density in the (101 and −101) crystallographic planes and also the analyzing of charge density shows covalent bonding between B and B. The linear optical properties are also deliberated and discussed in particulars. - Highlights: • The compound is metallic. • The density of states at the Fermi energy is calculated. • The bare linear low-temperature electronic specific heat coefficient is obtained. • Fermi surface is composed of three sheets. • The bonding features are analyzed using the electronic charge density

  4. The effect of Li2CO3 substitution on synthesis of LiBOB compounds as salt of electrolyte battery lithium ion

    Science.gov (United States)

    Lestariningsih, Titik; Wigayati, Etty Marty; Sabrina, Qolby; Prihandoko, Bambang; Priyono, Slamet

    2018-04-01

    Development of the synthesis of LiB(C2O4)2 compounds continues to evolve along with the need for electrolyte salts to support the research of the manufacture of lithium ion batteries. A study had been conducted on the effect of Li2CO3 substitution on the synthesis of LiB(C2O4)2 or LiBOB compounds. LiBOB was a major candidate to replace LiPF6 as a highly toxic lithium battery electrolyte and harmful to human health. Synthesis of Lithium bis(oxalato) borate used powder metallurgy method. The raw materials used are H2C2O4.2H2O, Li2CO3 or LiOH and H2BO3 from Merck Germany products. The materials are mixed with 2: 1: 1 mol ratio until homogeneous. The synthesis of LiBOB refers to previous research, where the heating process was done gradually. The first stage heating is carried out at 120°C for 4 hours, then the next stage heating is carried out at 240°C for 7 hours. The sample variation in this study was to distinguish the lithium source from Li2CO3 and LiOH. Characterization was done by XRD to know the phase formed, FTIR to confirm that functional group of LiB(C2O4)2 compound, SEM to know the morphological structure, and TG/DTA to know the thermal properties. The results of the analysis shows that LiBOB synthesis using Lithium source from Li2CO3 has succeeded to form LiBOB compound with more LiBOB phase composition is 59.1% and 40.9% LiBOB hydrate phase, SEM morphology shows powder consist of elongated round particle porous and similar to LiBOB commercial and show higher thermal stability.

  5. Crystal structures of 2-methoxyisoindoline-1,3-dione, 1,3-dioxoisoindolin-2-yl methyl carbonate and 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl methyl carbonate: three anticonvulsant compounds

    Directory of Open Access Journals (Sweden)

    Fortune Ezemobi

    2014-12-01

    Full Text Available The title compounds, C9H7NO3, (1, C10H7NO5, (2, and C14H9NO5, (3, are three potentially anticonvulsant compounds. Compounds (1 and (2 are isoindoline derivatives and (3 is an isoquinoline derivative. Compounds (2 and (3 crystallize with two independent molecules (A and B in their asymmetric units. In all three cases, the isoindoline and benzoisoquinoline moieties are planar [r.m.s. deviations are 0.021 Å for (1, 0.04 and 0.018 Å for (2, and 0.033 and 0.041 Å for (3]. The substituents attached to the N atom are almost perpendicular to the mean planes of the heterocycles, with dihedral angles of 89.7 (3° for the N—O—Cmethyl group in (1, 71.01 (4 and 80.00 (4° for the N—O—C(=OO—Cmethyl groups in (2, and 75.62 (14 and 74.13 (4° for the same groups in (3. In the crystal of (1, there are unusual intermolecular C=O...C contacts of 2.794 (1 and 2.873 (1 Å present in molecules A and B, respectively. There are also C—H...O hydrogen bonds and π–π interactions [inter-centroid distance = 3.407 (3 Å] present, forming slabs lying parallel to (001. In the crystal of (2, the A and B molecules are linked by C—H...O hydrogen bonds, forming slabs parallel to (10-1, which are in turn linked via a number of π–π interactions [the most significant centroid–centroid distances are 3.4202 (7 and 3.5445 (7 Å], forming a three-dimensional structure. In the crystal of (3, the A and B molecules are linked via C—H...O hydrogen bonds, forming a three-dimensional structure, which is consolidated by π–π interactions [the most significant inter-centroid distances are 3.575 (3 and 3.578 (3 Å].

  6. Noninvasive k3 estimation method for slow dissociation PET ligands: application to [11C]Pittsburgh compound B.

    Science.gov (United States)

    Sato, Koichi; Fukushi, Kiyoshi; Shinotoh, Hitoshi; Shimada, Hitoshi; Hirano, Shigeki; Tanaka, Noriko; Suhara, Tetsuya; Irie, Toshiaki; Ito, Hiroshi

    2013-11-16

    Recently, we reported an information density theory and an analysis of three-parameter plus shorter scan than conventional method (3P+) for the amyloid-binding ligand [11C]Pittsburgh compound B (PIB) as an example of a non-highly reversible positron emission tomography (PET) ligand. This article describes an extension of 3P + analysis to noninvasive '3P++' analysis (3P + plus use of a reference tissue for input function). In 3P++ analysis for [11C]PIB, the cerebellum was used as a reference tissue (negligible specific binding). Fifteen healthy subjects (NC) and fifteen Alzheimer's disease (AD) patients participated. The k3 (index of receptor density) values were estimated with 40-min PET data and three-parameter reference tissue model and were compared with that in 40-min 3P + analysis as well as standard 90-min four-parameter (4P) analysis with arterial input function. Simulation studies were performed to explain k3 biases observed in 3P++ analysis. Good model fits of 40-min PET data were observed in both reference and target regions-of-interest (ROIs). High linear intra-subject (inter-15 ROI) correlations of k3 between 3P++ (Y-axis) and 3P + (X-axis) analyses were shown in one NC (r2 = 0.972 and slope = 0.845) and in one AD (r2 = 0.982, slope = 0.655), whereas inter-subject k3 correlations in a target region (left lateral temporal cortex) from 30 subjects (15 NC + 15 AD) were somewhat lower (r2 = 0.739 and slope = 0.461). Similar results were shown between 3P++ and 4P analyses: r2 = 0.953 for intra-subject k3 in NC, r2 = 0.907 for that in AD and r2 = 0.711 for inter-30 subject k3. Simulation studies showed that such lower inter-subject k3 correlations and significant negative k3 biases were not due to unstableness of 3P++ analysis but rather to inter-subject variation of both k2 (index of brain-to-blood transport) and k3 (not completely negligible) in the reference region. In [11C]PIB, the applicability of 3

  7. The Vaporization of B2O3(l) to B2O3(g) and B2O2(g)

    Science.gov (United States)

    Jacobson, Nathan S.; Myers, Dwight L.

    2011-01-01

    The vaporization of B2O3 in a reducing environment leads to formation of both B2O3(g) and B2O2(g). While formation of B2O3(g) is well understood, many questions about the formation of B2O2(g) remain. Previous studies using B(s) + B2O3(l) have led to inconsistent thermodynamic data. In this study, it was found that after heating, B(s) and B2O3(l) appear to separate and variations in contact area likely led to the inconsistent vapor pressures of B2O2(g). To circumvent this problem, an activity of boron is fixed with a two-phase mixture of FeB and Fe2B. Both second and third law enthalpies of formation were measured for B2O2(g) and B2O3(g). From these the enthalpies of formation at 298.15 K are calculated to be -479.9 +/- 41.5 kJ/mol for B2O2(g) and -833.4 +/- 13.1 kJ/mol for B2O3(g). Ab initio calculations to determine the enthalpies of formation of B2O2(g) and B2O3(g) were conducted using the W1BD composite method and show good agreement with the experimental values.

  8. Alloy Design Data Generated for B2-Ordered Compounds

    Science.gov (United States)

    Noebe, Ronald D.; Bozzolo, Guillermo; Abel, Phillip B.

    2003-01-01

    Developing alloys based on ordered compounds is significantly more complicated than developing designs based on disordered materials. In ordered compounds, the major constituent elements reside on particular sublattices. Therefore, the addition of a ternary element to a binary-ordered compound is complicated by the manner in which the ternary addition is made (at the expense of which binary component). When ternary additions are substituted for the wrong constituent, the physical and mechanical properties usually degrade. In some cases the resulting degradation in properties can be quite severe. For example, adding alloying additions to NiAl in the wrong combination (i.e., alloying additions that prefer the Al sublattice but are added at the expense of Ni) will severely embrittle the alloy to the point that it can literally fall apart during processing on cooling from the molten state. Consequently, alloying additions that strongly prefer one sublattice over another should always be added at the expense of that component during alloy development. Elements that have a very weak preference for a sublattice can usually be safely added at the expense of either element and will accommodate any deviation from stoichiometry by filling in for the deficient component. Unfortunately, this type of information is not known beforehand for most ordered systems. Therefore, a computational survey study, using a recently developed quantum approximate method, was undertaken at the NASA Glenn Research Center to determine the preferred site occupancy of ternary alloying additions to 12 different B2-ordered compounds including NiAl, FeAl, CoAl, CoFe, CoHf, CoTi, FeTi, RuAl, RuSi, RuHf, RuTi, and RuZr. Some of these compounds are potential high temperature structural alloys; others are used in thin-film magnetic and other electronic applications. The results are summarized. The italicized elements represent the previous sum total alloying information known and verify the computational

  9. Ordered perovskites with cationic vacancies. 4. Compounds of type Ba/sub 6/B/sub 2/sup(III)vacantTe/sub 3/sup(VI)O/sub 18/

    Energy Technology Data Exchange (ETDEWEB)

    Schittenhelm, H J; Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

    1979-07-01

    Compounds of the composition Ba/sub 6/B(III)/sub 2/vacantTe(VI)/sub 3/O/sub 18/ equivalent to Ba/sub 2/Ba(III)sub(2/3)vacantsub(1/3)Te(VI)O/sub 6/, with B(III) = Pr, Nd, Sm-Lu, Y crystallize with a cubic perovskite lattice. The cell parameters diminish as the size of B(III) falls (B(III) = Pr: a = 8.52 A; Lu: a = 8.33 A). In contrast to the corresponding perovskites with U(VI) and W(VI) no polymorphism is observed.

  10. Crystal structure of (2R*,3aR*-2-phenylsulfonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b]isoxazole

    Directory of Open Access Journals (Sweden)

    Yaiza Hernández

    2017-01-01

    Full Text Available The title compound, C12H15NO3S, was prepared by 1,3-dipolar cycloaddition of 3,4-dihydro-2H-pyrrole 1-oxide and phenyl vinyl sulfone. In the molecule, both fused five-membered rings display a twisted conformation. In the crystal, C—H...O hydrogen bonds link neighbouring molecules, forming chains running parallel to the b axis.

  11. Mixed valence and metamagnetism in a metal flux grown compound Eu2Pt3Si5

    International Nuclear Information System (INIS)

    Sarkar, Sumanta; Subbarao, Udumula; Joseph, Boby; Peter, Sebastian C.

    2015-01-01

    A new compound Eu 2 Pt 3 Si 5 with plate shaped morphology has been grown from excess In flux. The compound crystallizes in the orthorhombic U 2 Co 3 Si 5 structure type, Ibam space group and the lattice parameters are a=10.007(2) Å, b=11.666(2) Å and c=6.0011(12) Å. The crystal structure of this compound can be conceived as inter-twinned chains of [Pt 2 Si 2 ] and [PtSi 3 ] tetrahedra connected along [100] direction to give rise to a complex three dimensional [Pt 3 Si 5 ] network. Temperature dependent magnetic susceptibility data suggests that Eu 2 Pt 3 Si 5 undergoes a strong antiferromagnetic ordering (T N =19 K) followed by a weak ferromagnetic transition (T C =5.5 K). The effective magnetic moment/Eu obtained from susceptibility data is 6.78 μ B accounts mixed valent Eu with almost 85% divalent Eu, which is supported by X-ray absorption near edge spectroscopy. The compound undergoes a metamagnetic transition under applied magnetic field through a probable spin flop mechanism. - Graphical abstract: Eu 2 Pt 3 Si 5 , a new member in the U 2 Co 3 Si 5 (Ibam) family undergoes metamagnetic transition at high magnetic field and Eu is in mixed valence state. - Highlights: • A new compound Eu 2 Pt 3 Si 5 has been synthesized using indium as an inactive metal flux. • The compound undergoes metamagnetic transition at higher field. • Eu in this compound resides in a mixed valence state

  12. Neutron diffraction studies of Ho1-xYxNi2B2C compounds

    DEFF Research Database (Denmark)

    Chang, L.J.; Tomy, C.V.; Paul, D.M.K.

    1996-01-01

    Neutron diffraction measurements have been carried out to investigate the nature of magnetic ordering in Ho(1-x)Y(x)Ni(2)B(2)C (x = 0, 0.1 and 0.2) compounds. HoNi(2)B(2)C shows a complex type of magnetic ordering below the superconducting transition, with a commensurate antiferromagnetic ordering...

  13. Hydrothermal synthesis and structural analysis of new mixed oxyanion borates: Ba11B26O44(PO4)2(OH)6, Li9BaB15O27(CO3) and Ba3Si2B6O16

    Science.gov (United States)

    Heyward, Carla; McMillen, Colin D.; Kolis, Joseph

    2013-07-01

    Several new borate compounds, Ba11B26O44(PO4)2(OH)6 (1), Li9BaB15O27(CO3) (2), and Ba3Si2B6O16 (3) were synthesized containing other hetero-oxyanion building blocks in addition to the borate frameworks. They were all prepared under hydrothermal conditions and characterized by single crystal and powder X-ray diffraction, and IR spectroscopy. Crystal data: For 1; space group P21/c, a=6.8909 (14) Å, b=13.629 (3) Å, c=25.851 (5) Å, β=90.04 (3)°; For 2; space group P-31c, a=8.8599 (13) Å, c=15.148 (3) Å; For 3; space group P-1, a=5.0414 (10) Å, b=7.5602 (15) Å, c=8.5374 (17) Å, α=77.15 (3)°, β=77.84 (3)°, γ=87.41 (3)° for 3. Compounds 1 and 2 contain isolated oxyanions [PO4]3- and [CO3]2- respectively, sitting in channels created by the borate framework, while structure 3 has the [SiO4]4- groups directly bonded to the borate groups creating a B-O-Si framework.

  14. Synthesis, crystal structure and biological activity of a novel 1,2,3-thidiazole compound

    International Nuclear Information System (INIS)

    Ke, W.

    2013-01-01

    A new 1,2,3-thiadiazole compound was synthesized and characterized by 1H NMR, MS and HRMS. The crystal structure of the title compound (C/sub 12/H/sub 11/ClN/sub 2/O/sub 4/S/sub 2/, Mr = 346.80) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P-1 with a = 8.4425(17) A, b = 8.9801(18) A, c = 9.859(2) A, alpha = 84.36(3) degree, beta = 86.71(3)degree, lambda = 83.25(3) degree, V = 737.9(3)A3, Z 2, F(000) = 356, Dc = 1.561 g/cm/sup 3/, mu = 0.557 mm-1, the final R1 0.0380 and wR2 = 0.0982 for 2160 observed reflections with I > 2sigma(I). A total of 12585 reflections were collected, of which 2601 were independent (Rint 0.0364). The herbicidal activity of title compound was determined, the results showed the title compound displayed excellent herbicidal activity against Brassica campestris. (author)

  15. Magnetic structure of the magnetocaloric compound AlFe{sub 2}B{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Cedervall, Johan, E-mail: johan.cedervall@kemi.uu.se [Department of Chemistry – Ångström Laboratory, Uppsala University, Box 538, 751 21 Uppsala (Sweden); Andersson, Mikael Svante; Sarkar, Tapati [Department of Engineering Sciences, Uppsala University, Box 534, 751 21 Uppsala (Sweden); Delczeg-Czirjak, Erna K. [Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala (Sweden); Bergqvist, Lars [Department of Materials and Nano Physics and Swedish e-Science Research Centre (SeRC), Royal Institute of Technology (KTH), Electrum 229, SE-164 40 Kista (Sweden); Hansen, Thomas C. [Institut Laue-Langevin, B.P. 156, Grenoble Cedex 9, 38042 France (France); Beran, Premysl [Nuclear Physics Institute, Academy of Sciences of the Czech Republic, Rez, 25068 Czech Republic (Czech Republic); Nordblad, Per [Department of Engineering Sciences, Uppsala University, Box 534, 751 21 Uppsala (Sweden); Sahlberg, Martin [Department of Chemistry – Ångström Laboratory, Uppsala University, Box 538, 751 21 Uppsala (Sweden)

    2016-04-15

    The crystal and magnetic structures of AlFe{sub 2}B{sub 2} have been studied with a combination of X-ray and neutron diffraction and electronic structure calculations. The magnetic and magnetocaloric properties have been investigated by magnetisation measurements. The samples have been produced using high temperature synthesis and subsequent heat treatments. The compound crystallises in the orthorhombic crystal system Cmmm and it orders ferromagnetically at 285 K through a second order phase transition. At temperatures below the magnetic transition the magnetic moments align along the crystallographic a-axis. The magnetic entropy change from 0 to 800 kA/m was found to be −1.3 J/K kg at the magnetic transition temperature. - Graphical abstract: The magnetic structure of AlFe{sub 2}B{sub 2} has been investigated using neutron diffraction and the magnetic spins have been found to align ferromagnetically along the crystallographic a-axis. - Highlights: • The crystal and magnetic structures of AlFe{sub 2}B{sub 2} have been studied. • Orders ferromagnetically at 285 K via a second order phase transition. • The magnetic moments are found to be aligned along the crystallographic a-axis. • The magnetic entropy change from 0 to 800 kA/m was found to be −1.3 J/K kg.

  16. Synthesis and Biological Activity of 3-(2-Furanyl-6-Aryl-1,2,4-Triazolo[3,4-b]-1,3,4 –Thiadiazoles

    Directory of Open Access Journals (Sweden)

    Zi-Yi Zhang

    2002-08-01

    Full Text Available 3-(2-Furanyl-4-amino-5-mercapto-1,2,4-triazole (1 was prepared from 2-furoic acid through a multi-step reaction sequence. Compound 1 reacted with aromatic acids in the presence of phosphorus oxychloride to give 3-(2-furanyl-6-aryl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazoles (2. The structures of all the newly synthesized compounds have been confirmed by elemental analysis, IR, 1H-NMR, 13C-NMR and mass spectra. The bioassay indicated most of the title compounds possess significant growth promoting effects on mung bean radicles.

  17. Calculations of the magnetic properties of R2M14B intermetallic compounds (R=rare earth, M=Fe, Co)

    International Nuclear Information System (INIS)

    Ito, Masaaki; Yano, Masao; Dempsey, Nora M.; Givord, Dominique

    2016-01-01

    The hard magnetic properties of “R–M–B” (R=rare earth, M=mainly Fe) magnets derive from the specific intrinsic magnetic properties encountered in Fe-rich R 2 M 14 B compounds. Exchange interactions are dominated by the 3d elements, Fe and Co, and may be modeled at the macroscopic scale with good accuracy. Based on classical formulae that relate the anisotropy coefficients to the crystalline electric field parameters and exchange interactions, a simple numerical approach is used to derive the temperature dependence of anisotropy in various R 2 Fe 14 B compounds (R=Pr, Nd, Dy). Remarkably, a unique set of crystal field parameters give fair agreement with the experimentally measured properties of all compounds. This implies reciprocally that the properties of compounds that incorporate a mixture of different rare-earth elements may be predicted accurately. This is of special interest for material optimization that often involves the partial replacement of Nd with another R element and also the substitution of Co for Fe. - Highlights: • Anisotropy constants derived from CEF parameters of R 2 M 14 B compounds (M=Fe, Co). • Anisotropy constants of all R 2 Fe 14 B compounds using unique set of CEF parameters. • Moment non-collinearity in magnetization processes under B app along hard axis.

  18. Magnetic behaviour of a new compound, Eu{sub 2}CuSi{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Majumdar, Subham; Mallik, R; Sampathkumaran, E V [Tata Institute of Fundamental Research, Mumbai (India)

    1999-07-01

    As a part of our program to synthesize new ternary Eu compounds, we report here the formation of Eu{sub 2}CuSi{sub 3} for the first time and its magnetic behaviour by magnetic susceptibility, electrical-resistivity and heat-capacity measurements. This compound is found to crystallize in an AlB{sub 2}-derived hexagonal structure. The results establish that Eu ions are divalent, undergoing long-range ferromagnetic-ordering below 38 K. (author)

  19. Synthesis, characterization and anti cancer activity of some fluorinated 3,6-diaryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoles

    Directory of Open Access Journals (Sweden)

    Deepak Chowrasia

    2017-05-01

    Full Text Available A series of fluorinated 3,6-diaryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoles (2a–2i was synthesized by condensation of various substituted 4-amino-5-phenyl-4H-1,2,4-triazole-3-thiols (1a–1i with penta fluoro benzoic acid in good yields (60–80%. The synthesized compounds were screened for anticancer activity against three cancerous cell lines MCF7 (human breast cancer, SaOS-2 (human osteosarcoma and K562 (human myeloid leukemia. The compounds showed moderate to good antiproliferative potency against the studied cell lines. Among these, compound 2b showed higher antiproliferative activity (IC50 22.1, 19 and 15 μM against MCF7, SaOS-2 and K562, respectively while 2a exhibited least antiproliferative activity (IC50 30.2, 39 and 29.4 μM against MCF7, SaOS-2 and K562 cells, respectively. Therefore, the present study demonstrates that fluorine substituted 3,6-diaryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoles would be a better prospective in the development of anticancer drugs.

  20. (E-3-Propoxymethylidene-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one monohydrate

    Directory of Open Access Journals (Sweden)

    Burkhon Zh Elmuradov

    2010-05-01

    Full Text Available The title compound, C15H16N2O2·H2O, was synthesized via the alkylation of 3-hydroxymethylidene-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one with n-propyl iodide in the presence of sodium hydroxide. The organic molecule and the water molecule both lie on a crystallographic mirror plane. In the crystal structure, intermolecular O—H...O and O—H...N hydrogen bonds link the components into extended chains along [100].

  1. Superconductivity in Ti3P-type compounds

    International Nuclear Information System (INIS)

    Wills, J.O.; Hein, R.A.; Waterstrat, R.M.

    1978-01-01

    A study of 12 intermetallic A 3 B compounds which crsytallize in the tetragonal Ti 3 P-type structure has revealed five new superconductors with transition temperatures below 1 K: Zr 3 Si, Zr 3 Ge, Zr 3 P, V 3 P, and Nb 3 Ge (extrapolated from the alloy series Nb-Ge-As). In addition, two compounds, Zr 3 Sb and Ta 3 Ge, having the Ni 3 P structure type are found to be superconducting below 1 K. Within the Ti 3 P-type compounds, those with the lighter ''B'' elements in a given column of the Periodic Table have the higher transition temperatures. Critical-magnetic-field and electrical-resistivity data are reported for the superconducting Ti 2 P-type compound Nb 3 P, which permit one to estimate the Ginzburg-Landau kappa parameter and the electronic-specific-heat coefficient γ. The kappa value of 8.4 indicates that this material is type II, and the γ value of 1.3 mJ/mole K 2 for Nb 3 P is probably related to its low transition temperature relative to many A15 compounds

  2. Antiproliferative activity of amino substituted benzo[b]thieno[2,3-b]pyrido[1,2-a]benzimidazoles explored by 2D and 3D cell culture system.

    Science.gov (United States)

    Perin, Nataša; Bobanović, Kristina; Zlatar, Ivo; Jelić, Dubravko; Kelava, Vanja; Koštrun, Sanja; Marković, Vesna Gabelica; Brajša, Karmen; Hranjec, Marijana

    2017-01-05

    Benzimidazo[1,2-a]quinolines and benzo[b]thieno[2,3-b]pyrido[1,2-a]benzimidazoles with amino chains on the different positions have been evaluated by 2D and 3D assays on the human breast cancer cells. Pentacyclic derivatives were synthesized by microwave assisted amination to study the influence of the thiophene substructure on antitumor activity in comparison to tetracyclic analogues. The results obtained from 2D assay reveals that the antitumor activity is strongly dependent on the nature and position of amino chains. Tetracyclic derivatives displayed selective activity on SK-BR-3 with the 2-amino substituted derivatives as the most active ones while pentacyclic derivatives 6-16 and 21-25 showed more pronounced activity on T-47D. The evaluation of antitumor activity in the 3D assay pointed out that some of the tetracyclic and pentacyclic amino substituted derivatives showed selective activity on the MDA-MB-231 cell line. Influence of physico-chemical properties of the compounds on antiproliferative activity have been investigated by multivariate statistical methods. As a measure of lipophilicity, experimental Chrom LogD values have been determined and number of structural parameters have been calculated for investigated compounds. Main factors contributing to the antiproliferative effect for both 2D and 3D cell cultures are found to be basicity, lipophilicity, molecular weight and number of H-bond donors. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  3. Structure determination of two structural analogs, named 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16F2N4S) and 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-chlorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16ClFN4S) by synchrotron X-ray powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Gündoğdu, Gülsüm; Aytaç, Sevim Peri; Müller, Melanie; Tozkoparan, Birsen; Kaynak, Filiz Betül

    2017-12-01

    Two novel compounds, 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16F2N4S) (1) and 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-chlorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16ClFN4S) (2), have been designed and synthesized as cytotoxic agents. The compounds were characterized by infrared, proton nuclear magnetic resonance, mass spectral data, elemental analysis and X-ray powder diffraction. The present study comprises spectral data and crystal structures of these novel compounds determined from synchrotron X-ray powder diffraction data. The structure solutions were obtained by simulated annealing. The final structures were achieved by Rietveld refinement using soft restraints for all bond lengths, bond angles, and planar groups. Both compounds crystallize in space group$P\\bar 1$,Z= 2, with the unit-cell parametersa= 6.37433(9),b= 11.3641(2),c= 14.09115(19) Å,α= 80.1740(8)°,β= 85.1164(8)°,γ= 80.9831(10)°,V= 991.55(3) Å3of compound (1) anda= 6.53736(6),b= 11.55725(15),c= 14.01373(13) Å,α= 80.3323(7)°,β= 84.8939(6)°,γ= 79.3954(8)°,V= 1024.08(2) Å3of compound (2). Structural analyses reveal that the title compounds are isostructural.

  4. Synthesis, SAR and biological evaluation of a novel series of 1-(2-chloroethyl)-1-nitroso-3-(2-(3-oxobenzoelenazol-2(3H)-yl)ethyl) urea: Organoselenium compounds for cancer therapy.

    Science.gov (United States)

    Ye, S; Zheng, X; Hu, T; Zeng, H

    2016-06-30

    Thioredoxin reductase 1 (TrxR1) is an important potential anticancer drug target and closely related to both carcinogenesis and cancer progression. Ethaselen (BBSKE), a novel organoselenium compound inhibiting TrxR1 with selective antitumor effect, while its symmetrical structure results in poor solubility. Carmustine (BCNU), a DNA cross-link agent and also a deactivator of TrxR, is with high toxicity and low selectivity which limit its clinical application to some extents. Herein, a novel compound, 1-(2-chloroethyl)-1-nitroso-3-(2-(3-oxobenzoelenazol-2(3H)-yl)ethyl)urea(4a-1), which was designed through the combination of Ethaselen and Carmustine, showed good solubility, good tagetability, low toxicity and excellent antitumor activity by synergism. Using the structure of 4a-1 as a key active scaffold, a series of novel 1-(2-chloroethyl)-1-nitroso-3-(2-(3-oxobenzoelenazol-2(3H)-yl)ethyl)urea was designed, synthesized and evaluated to explore the structure-activity relationships (SARs) of these inhibitors and to improve their antitumor activities. Notably, 1-(2-chloroethyl)-3-(2-(6-fluoro-3-oxobenzoselenazol-2(3H)-yl)ethyl)-1-nitrosourea(4b-1) was found to exhibit more potent antitumor activities comparable to 4a-1 against all the four cancer cell lines, including Mia PaCa-2, PANC-1, RKO, LoVo. These results have highlighted compound 4b-1 as a new potential lead candidate for future development of novel potent broad-spectrum antitumor agents. In addition, a SAR model was established to conduct further structural modification.

  5. In Vitro Evaluation of Novel Inhibitors against the NS2B-NS3 Protease of Dengue Fever Virus Type 4

    Directory of Open Access Journals (Sweden)

    Thi Thanh Hanh Nguyen

    2013-12-01

    Full Text Available The discovery of potent therapeutic compounds against dengue virus is urgently needed. The NS2B-NS3 protease (NS2B-NS3pro of dengue fever virus carries out all enzymatic activities needed for polyprotein processing and is considered to be amenable to antiviral inhibition by analogy. Virtual screening of 300,000 compounds using Autodock 3 on the GVSS platform was conducted to identify novel inhibitors against the NS2B-NS3pro. Thirty-six compounds were selected for in vitro assay against NS2B-NS3pro expressed in Pichia pastoris. Seven novel compounds were identified as inhibitors with IC50 values of 3.9 ± 0.6–86.7 ± 3.6 μM. Three strong NS2B-NS3pro inhibitors were further confirmed as competitive inhibitors with Ki values of 4.0 ± 0.4, 4.9 ± 0.3, and 3.4 ± 0.1 μM, respectively. Hydrophobic and hydrogen bond interactions between amino acid residues in the NS3pro active site with inhibition compounds were also identified.

  6. Synthesis and Characterization of New Thieno[3,2-b]thiophene Derivatives

    Directory of Open Access Journals (Sweden)

    Wojciech Pisula

    2012-10-01

    Full Text Available Three derivatives of thieno[3,2-b]thiophene end-capped with phenyl units have been synthesized and characterized by MALDI TOF mass spectroscopy, elemental analysis, UV-vis absorption spectroscopy and thermogravimetric analysis (TGA. All compounds were prepared using Pd-catalyzed Stille or Suzuki coupling reactions. Optical measurements and thermal analysis revealed that these compounds are promising candidates for p-type organic semiconductor applications.

  7. Synthesis and antimicrobial activity of some novel fused heterocyclic 1,2,4-triazolo [3,4-b][1,3,4] thiadiazine derivatives

    Science.gov (United States)

    Sahu, Jagdish K.; Ganguly, Swastika; Kaushik, Atul

    2014-01-01

    In the present investigation, the synthesis and antimicrobial evaluation of 1,2,4-triazolo [3,4-b][1,3,4] thiadiazine including different pharmacophores are aimed at. In this study, a series of 6-aryl-3- (3,4 -dialkoxyphenyl)-7H -[1,2,4]triazolo [3,4-b][1,3,4] thiadiazine (7a-7k) was synthesized by condensing 4-amino-5-(3,4-dialkoxyphenyl)-4H-[1,2,4]- triazole-3-thiol (6) with various aromatic carboxylic acids in the presence of phenacyl bromides through one-pot reaction. Eleven fused heterocyclic derivatives were successfully synthesized. The structures of these newly synthesized compounds were characterized by IR, 1H NMR and mass spectroscopic studies. All the synthesized compounds were screened for their antimicrobial evaluation. Some of the compounds exhibited promising antimicrobial activity. From the present study it may be concluded that synthesized compounds are fruitful in terms of their structural novelty and marked biological activities. These compounds could be further modified to develop potential and safer antifungal agents. PMID:24959418

  8. Valence behavior of Eu-ions in intermetallic compound Ce{sub 0.5}Eu{sub 0.5}Pd{sub 3}B{sub 0.5}

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Abhishek, E-mail: apandey@ameslab.gov [Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India); S.N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Mazumdar, Chandan, E-mail: chandan.mazumdar@saha.ac.in [S.N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Ranganathan, R. [S.N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Raghavendra Reddy, V.; Gupta, Ajay [UGC-DAE Consortium for Scientific Research, University Campus, Khandawa Road, Indore (India)

    2011-12-15

    We have studied the valence behavior of rare-earth ions, in particular Eu-ions, in a cubic intermetallic compound Ce{sub 0.5}Eu{sub 0.5}Pd{sub 3}B{sub 0.5} which is a homogeneous solid solution of two mixed-valent compounds CePd{sub 3} and EuPd{sub 3}B. Results of {sup 151}Eu Moessbauer spectroscopic measurements show that two different valence states, i.e., divalent- and trivalent-like states of Eu-ions exist in the compound. The possible reason for the observed heterogeneous valency vis-a-vis the variation in the chemical environment and the number of nearest-neighbor B atoms surrounding the Eu-ions has been discussed. Our results demonstrate that B incorporation in such Eu-based cubic intermetallic compounds leads to a situation where heterogeneous-valence state of Eu-ions is an energetically favorable ground state. - Highlights: > Intermetallic compound Ce{sub 0.5}Eu{sub 0.5}Pd{sub 3}B{sub 0.5} crystallizes in a single phase. > Eu-ions in Ce{sub 0.5}Eu{sub 0.5}Pd{sub 3}B{sub 0.5} are charge-ordered compared to +2.3 valency in Ce{sub 0.5}Eu{sub 0.5}Pd{sub 3}. > B incorporation makes charge-ordered state of Eu-ions energetically more favorable. > Nearest-neighbor chemical environment affects the Eu valency.

  9. Gold-catalyzed Alkyne Hydroxylation: Synthesis of 2-Substituted Benzo[b]furan Compounds

    Institute of Scientific and Technical Information of China (English)

    ZHANG Yuan; XIN Zhi-Jun; XUE Ji-Jun; LI Ying

    2008-01-01

    A strategy concerning the synthesis of 2-substituted benzo[b]furan compounds from o-alkynyl phenols via a gold-catalyzed alkyne hydroxylation is described, which allows the rapid synthesis of various 2-substituted benzo[b]furan derivatives in excellent yields under mild conditions. The o-alkynyl phenol precursors were readily prepared with a Sonogashira coupling reaction.

  10. Solid-solution stability and preferential site-occupancy in (R-R')2Fe14B compounds

    Science.gov (United States)

    Colin, C. V.; Ito, M.; Yano, M.; Dempsey, N. M.; Suard, E.; Givord, D.

    2016-06-01

    The rare-earth (R) uniaxial anisotropy of R2Fe14B compounds with magnetic R atoms (e.g., Nd or Pr) is at the origin of the exceptional hard magnetic properties achieved in magnets based on these compounds. The uniaxial anisotropy found in Ce2Fe14B is attributed mainly to the magnetism of Fe. Ce is the most abundant R element and there has been much recent effort to fabricate magnets in which Ce is partially substituted for Nd. In the present neutron study of (R1-xCex)2Fe14B (R = La or Nd), Ce is found to enter the R2Fe14B phase over the entire composition range. The crystallographic parameters decrease with increasing Ce content and the Ce atoms preferentially occupy the smaller 4f sites. It is concluded that Ce in these (RR')2Fe14B compounds essentially maintains the intermediate valence character found in Ce2Fe14B. It is proposed that, in this intermediate valence state, Ce weakly contributes to uniaxial anisotropy, thus making a link with the fact that significant coercivity is preserved in Ce-substituted NdFeB magnets.

  11. Solid-solution stability and preferential site-occupancy in (R-R′)2Fe14B compounds

    International Nuclear Information System (INIS)

    Colin, C. V.; Dempsey, N. M.; Ito, M.; Yano, M.; Suard, E.; Givord, D.

    2016-01-01

    The rare-earth (R) uniaxial anisotropy of R 2 Fe 14 B compounds with magnetic R atoms (e.g., Nd or Pr) is at the origin of the exceptional hard magnetic properties achieved in magnets based on these compounds. The uniaxial anisotropy found in Ce 2 Fe 14 B is attributed mainly to the magnetism of Fe. Ce is the most abundant R element and there has been much recent effort to fabricate magnets in which Ce is partially substituted for Nd. In the present neutron study of (R 1−x Ce x ) 2 Fe 14 B (R = La or Nd), Ce is found to enter the R 2 Fe 14 B phase over the entire composition range. The crystallographic parameters decrease with increasing Ce content and the Ce atoms preferentially occupy the smaller 4f sites. It is concluded that Ce in these (RR′) 2 Fe 14 B compounds essentially maintains the intermediate valence character found in Ce 2 Fe 14 B. It is proposed that, in this intermediate valence state, Ce weakly contributes to uniaxial anisotropy, thus making a link with the fact that significant coercivity is preserved in Ce-substituted NdFeB magnets.

  12. Straightforward Synthesis of N-Methyl-4-(pinB-2(3H-benzothiazol-2-one: A Promising Cross-Coupling Reagent

    Directory of Open Access Journals (Sweden)

    Shotaro Izawa

    2018-01-01

    Full Text Available Cyclo-condensation of N-methyl-2-bromoaniline with chlorocarbonylsulfenyl chloride (CCSC promoted by PhNMe2 and AlCl3, afforded N-methyl-2-bromo-2(3H-benzothiazol-2-one in good yield. Miyaura–Ishiyama cross-coupling of this brominated 2(3H-benzothiazol-2-one with bis(pinacolatodiborone [(pin2B2] produced a novel N-methyl-4-(pinB-2(3H-benzothiazol-2-one (3 using (pin2B2 in the presence of the PdCl2(PPh32 catalyst. The obtained 4-(pinB compound is regarded as a new entry for the library of Suzuki–Miyaura cross-coupling reactions.

  13. Hexagonal perovskites with cationic vacancies. 33. Compounds of type Ba/sub 6-x/Sr/sub x/B/sub 2-y//sup 3 +/SE/sub y//sup 3 +/W/sub 3/vacantO/sub 18/

    Energy Technology Data Exchange (ETDEWEB)

    Lindner, I; Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

    1982-12-01

    In the series Ba/sub 6-x/Sr/sub x/Lu/sub 2-y/SE/sub y//sup 3 +/W/sub 3/vacantO/sub 18/ a substitution of Sr/sup 2 +/ for Ba/sup 2 +/ is possible. According to intensity calculations on powder data of BaSr/sub 5/Lu/sub 1.6/Ho/sub 0.4/W/sub 3/vacantO/sub 18/ the compounds crystallize in a rhombohedral 18 L type with the sequence (hhccc)/sub 3/; space group R-3m. The refined, intensity related R' value is 11.5%. The differences in properties (diffuse reflectance spectra, photoluminescence) between the hexagonal modifications Ba/sub 6/B/sub 2-y//sup 3 +/SE/sub y//sup 3 +/W/sub 3/vacantO/sub 18/ (B/sup 3 +/ = Gd, Y, Lu; SE/sup 3 +/ = Sm, Eu, Tb, Dy, Ho, Er, Tm) and the corresponding cubic HT modifications are discussed.

  14. Deduction of the chemical state and the electronic structure of Nd{sub 2}Fe{sub 14}B compound from X-ray photoelectron spectroscopy core-level and valence-band spectra

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jing; Liang, Le [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Zhang, Lanting, E-mail: lantingzh@sjtu.edu.cn, E-mail: lmsun@sjtu.edu.cn [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Hirano Institute for Materials Innovation, Shanghai Jiao Tong University, Shanghai 200240 (China); Sun, Limin, E-mail: lantingzh@sjtu.edu.cn, E-mail: lmsun@sjtu.edu.cn [Instrumental Analysis Center, Shanghai Jiao Tong University, Shanghai 200240 (China); Hirano, Shinichi [Hirano Institute for Materials Innovation, Shanghai Jiao Tong University, Shanghai 200240 (China)

    2014-10-28

    Characterization of chemical state and electronic structure of the technologically important Nd{sub 2}Fe{sub 14}B compound is attractive for understanding the physical nature of its excellent magnetic properties. X-ray photoelectron spectroscopy (XPS) study of such rare-earth compound is important and also challenging due to the easy oxidation of surface and small photoelectron cross-sections of rare-earth 4f electrons and B 2p electrons, etc. Here, we reported an investigation based on XPS spectra of Nd{sub 2}Fe{sub 14}B compound as a function of Ar ion sputtering time. The chemical state of Fe and that of B in Nd{sub 2}Fe{sub 14}B compound can be clearly determined to be 0 and −3, respectively. The Nd in Nd{sub 2}Fe{sub 14}B compound is found to have the chemical state of close to +3 instead of +3 as compared with the Nd in Nd{sub 2}O{sub 3}. In addition, by comparing the valence-band spectrum of Nd{sub 2}Fe{sub 14}B compound to that of the pure Fe, the contributions from Nd, Fe, and B to the valence-band structure of Nd{sub 2}Fe{sub 14}B compound is made more clear. The B 2p states and B 2s states are identified to be at ∼11.2 eV and ∼24.6 eV, respectively, which is reported for the first time. The contribution from Nd 4f states can be identified both in XPS core-level spectrum and XPS valence-band spectrum. Although Nd 4f states partially hybridize with Fe 3d states, Nd 4f states are mainly localized in Nd{sub 2}Fe{sub 14}B compound.

  15. Vacuum energy referred Ti3+/4+ donor/acceptor states in insulating and semiconducting inorganic compounds

    International Nuclear Information System (INIS)

    Rogers, E.G.; Dorenbos, P.

    2014-01-01

    Optical spectroscopy data has been collected on the energy needed for electron transfer from the valence band to Ti 4+ in about 40 different insulating and II–VI and III–V semiconducting compounds. It provides a measure for the location of the Ti 3+ 3d 1 ground state level above the valence band. This is combined with the vacuum referred binding energy (VRBE) of valence band electrons as obtained with the chemical shift model based on lanthanide impurity spectroscopy. It provides the VRBE of an electron in the Ti 3+ ground state level. This work will first show that the energy of electron transfer to Ti 4+ is about the same as that to Eu 3+ irrespective of the type of compound. Next it will be shown that the VRBE of the Ti 3+ 3d 1 ground state is always near −4 eV. An approximately ±1 eV spread around that value is attributed to the crystal field splitting of the Ti 3+ 3d-levels. - Highlights: • Data on the energy of charge transfer (CT) to Ti 4+ in 38 compounds was collected. • A correlation between the Ti 4+ and Eu 3+ CT energies has been established. • The chemical shift model has been applied to Ti impurity states. • The Ti 3+ ground state binding energy is always around −4±1 eV

  16. Synthesis and Cytotoxic Evaluation of 1H-1,2,3-Triazol-1-ylmethyl-2,3-dihydronaphtho[1,2-b]furan-4,5-diones

    Directory of Open Access Journals (Sweden)

    INGRID C. CHIPOLINE

    2018-02-01

    Full Text Available ABSTRACT The 1,2-naphthoquinone compound was previously considered active against solid tumors. Moreover, glycosidase inhibitors such as 1,2,3-1H triazoles has been pointed out as efficient compounds in anticancer activity studies. Thus, a series of eleven 1,2-naphthoquinones tethered in C2 to 1,2,3-1H-triazoles 9a-k were designed, synthesized and their cytotoxic activity evaluated using HCT-116 (colon adenocarcinoma, MCF-7 (breast adenocarcinoma and RPE (human nontumor cell line from retinal epithelium. The chemical synthesis was performed from C-3 allylation of lawsone followed by iodocyclization with subsequent nucleophilic displacement with sodium azide and, finally, the 1,3-dipolar cycloaddition catalyzed by Cu(I with terminal alkynes led to the formation of 1H-1,2,3-Triazol-1-ylmethyl-2,3-dihydronaphtho[1,2-b]furan-4,5-diones in good yields. Compounds containing aromatic group linked to 1,2,3-triazole ring (9c, 9d, 9e, 9i presented superior cytotoxic activity against cancer cell lines with IC50 in the range of 0.74 to 4.4 µM indicating that the presence of aromatic rings substituents in the 1,2,3-1H-triazole moiety is probably responsible for the improved cytotoxic activity.

  17. Self-consistent electronic structure of the refractory metal ZrB2, a pseudographite intercalation compound

    International Nuclear Information System (INIS)

    Johnson, D.L.; Harmon, B.N.; Liu, S.H.

    1980-01-01

    The self-consistent band structure of ZrB 2 has been evaluated using the KKR method. It is noted that a large charge transfer is not necessary to explain many of the experimental results which can be understood in terms of the band structure and the bonding nature of the wave functions. X-ray photoemission spectra and optical reflectance measurements are compared with the calculated density of states and joint density of states, respectively. The calculations are also discussed with reference to nuclear quadrupole experiments, Hall effect measurements, and the electronic specific heat. The similarities to intercalated graphite and related compounds are discussed and the strong bonding as reflected in the hardness and high melting point is considered

  18. 2-Isobutyl-6-(4-methoxyphenylimidazo[2,1-b][1,3,4]thiadiazole

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2011-02-01

    Full Text Available In the title compound, C15H17N3OS, the dihedral angle between the statistically planar imidazo[2,1-b][1,3,4]thiadiazole fused-ring system (r.m.s. deviation = 0.002 Å and the methyoxbenzene ring is 4.52 (6°. In the crystal, molecules are arranged into columns and stacked down the a axis. The crystal structure is stabilized by weak C—H...π and π–π interactions [centroid–centroid separations = 3.6053 (8 and 3.7088 (7 Å].

  19. Calculations of the magnetic properties of R{sub 2}M{sub 14}B intermetallic compounds (R=rare earth, M=Fe, Co)

    Energy Technology Data Exchange (ETDEWEB)

    Ito, Masaaki, E-mail: masaaki.ito@neel.cnrs.fr [CNRS, Institut Néel, 25 rue des Martyrs, BP166, 38042 Grenoble (France); University Grenoble Alpes, Institut Néel, 38042 Grenoble (France); Advanced Material Engineering Division, Toyota Motor Corporation, Susono 410-1193 (Japan); Yano, Masao [Advanced Material Engineering Division, Toyota Motor Corporation, Susono 410-1193 (Japan); Dempsey, Nora M. [CNRS, Institut Néel, 25 rue des Martyrs, BP166, 38042 Grenoble (France); University Grenoble Alpes, Institut Néel, 38042 Grenoble (France); Givord, Dominique [CNRS, Institut Néel, 25 rue des Martyrs, BP166, 38042 Grenoble (France); University Grenoble Alpes, Institut Néel, 38042 Grenoble (France); Instituto de Fisica, Universidade Federal do Rio de Janeiro, Rio de Janeiro (Brazil)

    2016-02-15

    The hard magnetic properties of “R–M–B” (R=rare earth, M=mainly Fe) magnets derive from the specific intrinsic magnetic properties encountered in Fe-rich R{sub 2}M{sub 14}B compounds. Exchange interactions are dominated by the 3d elements, Fe and Co, and may be modeled at the macroscopic scale with good accuracy. Based on classical formulae that relate the anisotropy coefficients to the crystalline electric field parameters and exchange interactions, a simple numerical approach is used to derive the temperature dependence of anisotropy in various R{sub 2}Fe{sub 14}B compounds (R=Pr, Nd, Dy). Remarkably, a unique set of crystal field parameters give fair agreement with the experimentally measured properties of all compounds. This implies reciprocally that the properties of compounds that incorporate a mixture of different rare-earth elements may be predicted accurately. This is of special interest for material optimization that often involves the partial replacement of Nd with another R element and also the substitution of Co for Fe. - Highlights: • Anisotropy constants derived from CEF parameters of R{sub 2}M{sub 14}B compounds (M=Fe, Co). • Anisotropy constants of all R{sub 2}Fe{sub 14}B compounds using unique set of CEF parameters. • Moment non-collinearity in magnetization processes under B{sub app} along hard axis.

  20. Potassium carbonate mediated one-pot synthesis and antimicrobial activities of 2-alkoxy-4-(aryl-5H-indeno[1,2-b]pyridine-3-carbonitriles

    Directory of Open Access Journals (Sweden)

    Şahin Öztürk

    2016-12-01

    Full Text Available 2-Alkoxy-4-(aryl-5H-indeno[1,2-b]pyridine-3-carbonitriles (3a-e and 4a-e were synthesized via multicomponent reaction from 2-aryl-methylidineindan-1-ones (1a-e, malononitrile and K 2CO 3 in ethanol and/or methanol. The structures of obtained compounds (3a-e and 4a-e were characterized using the spectroscopic methods (NMR, IR and elemental analysis. Addition, the in vitro antimicrobial activities of compounds (3a-e were tested against the five human pathogenic bacteria. Penicillin G and Ceftriaxone antibiotics were used as positive control. The results were given as MIC values (minimum inhibition concentration, and compounds 3b-d showed very high activity against Escherichia coli 111.

  1. Crystallographic study of the intermediate compounds SbZn, Sb3Zn4 and Sb2Zn3

    International Nuclear Information System (INIS)

    Adjadj, Fouzia; Belbacha, El-djemai; Bouharkat, Malek; Kerboub, Abdellah

    2006-01-01

    The processes of development of semiconductor ceramics made up of bismuth, antimony and zinc often require during their preparation to know the nature of the involved phases. For that, it is always essential to refer to the diagrams of balance between phases of the binary systems or ternary. We presented in this work the study by X-rays diffraction relating to the intermediate compounds SbZn, Sb 3 Zn 4 and Sb 2 Zn 3 . The analysis by X-rays is often useful to give supplement the results of the other experimental methods

  2. Straightforward Entry toward Highly Substituted 2,3-Dihydrobenz[ b]oxepines by Ring Expansion of Benzopyryliums with Donor-Acceptor Diazo Compounds.

    Science.gov (United States)

    Courant, Thibaut; Pasco, Morgane; Lecourt, Thomas

    2018-05-04

    Ylide-type reactivity of diazo compounds is exploited in a new way to prepare benzo[ b]oxepines thanks to the formation of three chemical bonds and two contiguous and highly substituted stereocenters in a single pot. This cationic reaction cascade first involves addition of a donor-acceptor-substituted diazo compound to a benzopyrylium. Selective 1,2 migration of the endocyclic C-C bond then results in a ring-expansion and generates a second oxocarbenium that is trapped by a nucleophile added sequentially.

  3. Solid-State Synthesis and Structure of the Enigmatic Ammonium Octaborate: (NH4)2[B7O9(OH)5]·3/4B(OH)3·5/4H2O.

    Science.gov (United States)

    Neiner, Doinita; Sevryugina, Yulia V; Schubert, David M

    2016-09-06

    The compound known since the 19th century as ammonium octaborate was structurally characterized revealing the ammonium salt of the ribbon isomer of the heptaborate anion, [B7O9(OH)5](2-), with boric acid and water molecules. Of composition (NH4)2B7.75O12.63·4.88H2O, it approximates the classical ammonium octaborate composition (NH4)2B8O13·6H2O and has the structural formula {(NH4)2[B7O9(OH)5]}4·3B(OH)3·5H2O. It spontaneously forms at room temperature in solid-state mixtures of ammonium tetraborate and ammonium pentaborate. It crystallizes in the monoclinic space group P21/c with a = 11.4137(2) Å, b = 11.8877(2) Å, c = 23.4459(3) Å, β = 90.092(1)°, V = 3181.19(8) Å(3), and Z = 2 and contains well-ordered ammonium cations and [B7O9(OH)5](2-) anions and disordered B(OH)3 and H2O molecules linked by extensive H bonding. Expeditious solid-state formation of the heptaborate anion under ambient conditions has important implications for development of practical syntheses of industrially useful borates.

  4. Isoprenylated phenolic compounds with PTP1B inhibition from Morus alba.

    Science.gov (United States)

    Huang, Qing-Hua; Lei, Chun; Wang, Pei-Pei; Li, Jing-Ya; Li, Jia; Hou, Ai-Jun

    2017-10-01

    Two new Diels-Alder adducts, albasins A and B (1 and 2), one new isoprenylated 2-arylbenzofuran, albasin C (3), one new isoprenylated flavone, albasin D (4), together with sixteen known phenolic compounds, were isolated from the root bark of Morus alba. Their structures were elucidated by extensive spectroscopic analysis, including NMR, MS, and ECD data. All the new compounds and most of the known ones showed significant inhibitory effects on PTP1B in vitro with IC 50 values ranging from 0.57 to 7.49μM. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. 2,3-Dehydrosilybin A/B as a pro-longevity and anti-aggregation compound

    Czech Academy of Sciences Publication Activity Database

    Filippopoulou, K.; Papaevgeniou, N.; Lefakia, M.; Paraskevopoulou, A.; Biedermann, David; Křen, Vladimír; Chondrogianni, N.

    2017-01-01

    Roč. 103, FEB 2017 (2017), s. 256-267 ISSN 0891-5849 R&D Projects: GA MŠk(CZ) LD15081 Institutional support: RVO:61388971 Keywords : 2,3-dehydrosilybin A/B * Anti-aging * Anti-aggregation Subject RIV: CE - Biochemistry OBOR OECD: Biochemistry and molecular biology Impact factor: 5.606, year: 2016

  6. Phase stability, crystal structure and magnetism in (U1-xNbx)2 Ni21B6 and (UyNb1-y)3Ni20B6

    Science.gov (United States)

    Provino, Alessia; Bhattacharya, Amitava; Dhar, Sudesh K.; Pani, Marcella; Gatti, Flavio; Paudyal, Durga; Manfrinetti, Pietro

    Ternary phases with composition T2M21X6 and T3M20X6 (T = transition metal; M = 3 d metal; X = B, C, P) are reported to crystallize with the W2Cr21C6-type and Mg3Ni20B6-type, respectively (ternary ordered derivatives of the cubic Cr23C6-type, cF116). They attract interest due to their refractory, mechanical, and peculiar magnetic properties. Literature data on these compounds only concern apparently stoichiometric 2:21:6 and 3:20:6 phases. Often only nominal composition has been reported, with few structural refinements and no measurements of physical properties. Lack of detailed stoichiometry and crystallographic data does not allow sufficient understanding of the crystal chemistry and properties of these compounds. We studied stability, crystal structure and magnetism of (U1-xNbx)2 Ni21B6 and (UyNb1-y)3Ni20B6; stable phases are U2Ni21B6 and Nb3Ni20B6, as also confirmed by theoretical calculations. The two pristine compounds solubilize Nb and U, respectively, up to a given extent. The substitution of U by Nb leads to a structural change from the W2Cr21C6- to the Mg3Ni20B6-type. While U2Ni21B6 is a Pauli paramagnet (itinerant non-magnetic state of U-5 f electrons), in agreement with literature, magnetization data for (UyNb1-y)3 Ni20B6 show itinerant ferromagnetism with TC >300 K.

  7. Update of WIMS-D libraries using JENDL-3.2, ENDF/B-VI.5 and JEF-2.2

    International Nuclear Information System (INIS)

    Gil, Choong Sup; Kim, Jung Do; Chang, Jong Wha

    2001-01-01

    The WIMS-D5 Libraries based on JENDL-3.2, ENDF/B-VI.5, and JEF-2.2 have been prepared and are being tested against the benchmark problems. Several sensitivity calculations for stabililty confirmation of the libraries were carried out such as the fission spectrum dependency, the self shielding effects of the elastic scattering cross sections, the self shielding effects of Pu -240 and Pu -242 capture cross sections below 4.0 eV, etc. The results of benchmark calculations with the libraries based on JENDL-3.2, ENDF/B-VI.5, JEF-2.2, and the '1986 library were intercompared. The predictions of criticalities and isotopic compositions with the updated libraries show good agreements with the measurements or the reference results. The multiplication factors with the library based on JENDL-3.2 are slightly higher than those of ENDF/B-VI.5 and JEF-2.2

  8. Synthesis and structure of a 1,6-hexyldiamine heptaborate, [H3N(CH2)6NH3][B7O10(OH)3

    International Nuclear Information System (INIS)

    Yang Sihai; Li Guobao; Tian Shujian; Liao Fuhui; Xiong Ming; Lin Jianhua

    2007-01-01

    A new 1,6-hexyldiamine heptaborate, [H 3 N(CH 2 ) 6 NH 3 ][B 7 O 10 (OH) 3 ] (1), has been solvothermally synthesized and characterized by single-crystal X-ray diffraction, FTIR, elemental analysis, and thermogravimetric analysis. Compound 1 crystallizes in monoclinic system, space group P2 1 /n with a=8.042(2) A, b=20.004(4) A, c=10.103(2) A, and β=90.42(3) deg. The anionic [B 7 O 10 (OH) 3 ] n 2n- layers are interlinked via hydrogen bonding to form a 3D supramolecular network containing large channels, in which the templated [H 3 N(CH 2 ) 6 NH 3 ] 2+ cations are located. - Graphical abstract: A layered 1,6-hexyldiamine heptaborate, [H 3 N(CH 2 ) 6 NH 3 ][B 7 O 10 (OH) 3 ], was solvothermally synthesized at 150 deg. C. It is a layer borate and crystallized in monoclinic space group P2 1 /n with a=8.042(2) A, b=20.004(4) A, c=10.103(2) A, β=90.42(3) deg

  9. Magnetic properties of Sm2Co17-xCrx (0 ≤ x ≤ 3.0) compounds

    International Nuclear Information System (INIS)

    Fuquan, B.; Wang, J.L.; Tegus, O.; Dagula, W.; Tang, N.; Wang, W.Q.; Yang, F.M.; Brueck, E.; Boer, F.R. de; Buschow, K.H.J.

    2004-01-01

    The structural and magnetic properties of Sm 2 Co 17-x Cr x (0≤x≤3.0) compounds have been investigated by means of X-ray diffraction and magnetization measurements. The powder X-ray diffraction patterns show that all samples crystallize as a single phase with the rhombohedral Th 2 Zn 17 -type structure. The lattice parameters a and V increase monotonically with increasing Cr content, but the lattice parameter c increases very slowly with increasing Cr content. The X-ray diffraction patterns of the aligned powder of the samples have confirmed that all the compounds investigated have uniaxial anisotropy. The Curie temperature of the compounds decreases rapidly the spontaneous magnetization M 0 , the anisotropy field B a , and the anisotropy constant K 1 of Sm 2 Co 17-x Cr x (0≤x≤3.0) compounds decrease strongly with increasing Cr content

  10. Crystal structures of (Z-5-[2-(benzo[b]thiophen-2-yl-1-(3,5-dimethoxyphenylethenyl]-1H-tetrazole and (Z-5-[2-(benzo[b]thiophen-3-yl-1-(3,4,5-trimethoxyphenylethenyl]-1H-tetrazole

    Directory of Open Access Journals (Sweden)

    Narsimha Reddy Penthala

    2016-05-01

    Full Text Available (Z-5-[2-(Benzo[b]thiophen-2-yl-1-(3,5-dimethoxyphenylethenyl]-1H-tetrazole methanol monosolvate, C19H16N4O2S·CH3OH, (I, was prepared by the reaction of (Z-3-(benzo[b]thiophen-2-yl-2-(3,5-dimethoxyphenylacrylonitrile with tributyltin azide via a [3 + 2]cycloaddition azide condensation reaction. The structurally related compound (Z-5-[2-(benzo[b]thiophen-3-yl-1-(3,4,5-trimethoxyphenylethenyl]-1H-tetrazole, C20H18N4O3S, (II, was prepared by the reaction of (Z-3-(benzo[b]thiophen-3-yl-2-(3,4,5-trimethoxyphenylacrylonitrile with tributyltin azide. Crystals of (I have two molecules in the asymmetric unit (Z′ = 2, whereas crystals of (II have Z′ = 1. The benzothiophene rings in (I and (II are almost planar, with r.m.s deviations from the mean plane of 0.0084 and 0.0037 Å in (I and 0.0084 Å in (II. The tetrazole rings of (I and (II make dihedral angles with the mean planes of the benzothiophene rings of 88.81 (13 and 88.92 (13° in (I, and 60.94 (6° in (II. The dimethoxyphenyl and trimethoxyphenyl rings make dihedral angles with the benzothiophene rings of 23.91 (8 and 24.99 (8° in (I and 84.47 (3° in (II. In both structures, molecules are linked into hydrogen-bonded chains. In (I, these chains involve both tetrazole and methanol, and are parallel to the b axis. In (II, molecules are linked into chains parallel to the a axis by N—H...N hydrogen bonds between adjacent tetrazole rings.

  11. Synthesis and properties of compounds (Ln(NO/sub 3/)/sub 2/(OP(N(CH/sub 3/)/sub 2/)/sub 3/)/sub 4/)B(C/sub 6/H/sub 5/)/sub 4/ (Ln=Y,La, Ce-Lu)

    Energy Technology Data Exchange (ETDEWEB)

    Skopenko, V V; Zub, Yu L; Matishinets, I M [Kievskij Gosudarstvennyj Univ. (Ukrainian SSR)

    1984-01-01

    From acetone solutions with the yield 75-80% compounds of the composition (Ln(NO/sub 3/)/sub 2/(OP(Nx(CN/sub 3/)/sub 2/)/sub 3/))B(C/sub 6/H/sub 5/)/sub 4/ (Ln=Y, La, Ce-Lu) have been separated. Comparing diffractograms the existence of two isostructural series with morphotropic transition at the Nd/Sm boundary has been established. Using the data of conductometry and IR spectroscopy it has been shown that the cation coordination number of the central atom is eight: four O atoms from two bidentate-cyclic nitrate groups and four O atoms from four monodentate phosphineoxide ligands. Measurement of electric conductivity of the substances separated in nitromethane has shown that the value lambdasub(M) varies inconsiderably from the value 48 Ohm/sup -1/xcm/sup 2/xmol/sup -1/.

  12. New potential antitumoral fluorescent tetracyclic thieno[3,2-b]pyridine derivatives: interaction with DNA and nanosized liposomes

    Directory of Open Access Journals (Sweden)

    Calhelha Ricardo

    2011-01-01

    Full Text Available Abstract Fluorescence properties of two new potential antitumoral tetracyclic thieno[3,2-b]pyridine derivatives were studied in solution and in liposomes of DPPC (dipalmitoyl phosphatidylcholine, egg lecithin (phosphatidylcholine from egg yolk; Egg-PC and DODAB (dioctadecyldimethylammonium bromide. Compound 1, pyrido[2',3':3,2]thieno[4,5-d]pyrido[1,2-a]pyrimidin-6-one, exhibits reasonably high fluorescence quantum yields in all solvents studied (0.20 ≤ ΦF ≤ 0.30, while for compound 2, 3-[(p-methoxyphenylethynyl]pyrido[2',3':3,2]thieno[4,5-d]pyrido[1,2-a]pyrimidin-6-one, the values are much lower (0.01 ≤ ΦF ≤ 0.05. The interaction of these compounds with salmon sperm DNA was studied using spectroscopic methods, allowing the determination of intrinsic binding constants, K i = (8.7 ± 0.9 × 103 M-1 for compound 1 and K i = (5.9 ± 0.6 × 103 M-1 for 2, and binding site sizes of n = 11 ± 3 and n = 7 ± 2 base pairs, respectively. Compound 2 is the most intercalative compound in salmon sperm DNA (35%, while for compound 1 only 11% of the molecules are intercalated. Studies of incorporation of both compounds in liposomes of DPPC, Egg-PC and DODAB revealed that compound 2 is mainly located in the hydrophobic region of the lipid bilayer, while compound 1 prefers a hydrated and fluid environment.

  13. Solid-solution stability and preferential site-occupancy in (R-R′){sub 2}Fe{sub 14}B compounds

    Energy Technology Data Exchange (ETDEWEB)

    Colin, C. V.; Dempsey, N. M. [CNRS, Inst NEEL, F-38000 Grenoble (France); Univ. Grenoble Alpes, Inst NEEL, F-38000 Grenoble (France); Ito, M. [CNRS, Inst NEEL, F-38000 Grenoble (France); Univ. Grenoble Alpes, Inst NEEL, F-38000 Grenoble (France); Advanced Material Engineering Div., Toyota Motor Corporation, Susono 410-1193 (Japan); Yano, M. [Advanced Material Engineering Div., Toyota Motor Corporation, Susono 410-1193 (Japan); Suard, E. [Institut Laue-Langevin, CS 20156-38042 Grenoble cedex 9 (France); Givord, D. [CNRS, Inst NEEL, F-38000 Grenoble (France); Univ. Grenoble Alpes, Inst NEEL, F-38000 Grenoble (France); Instituto de Fisica, Universidade Federal do Rio de Janeiro, 21941-972 Rio de Janeiro (Brazil)

    2016-06-13

    The rare-earth (R) uniaxial anisotropy of R{sub 2}Fe{sub 14}B compounds with magnetic R atoms (e.g., Nd or Pr) is at the origin of the exceptional hard magnetic properties achieved in magnets based on these compounds. The uniaxial anisotropy found in Ce{sub 2}Fe{sub 14}B is attributed mainly to the magnetism of Fe. Ce is the most abundant R element and there has been much recent effort to fabricate magnets in which Ce is partially substituted for Nd. In the present neutron study of (R{sub 1−x}Ce{sub x}){sub 2}Fe{sub 14}B (R = La or Nd), Ce is found to enter the R{sub 2}Fe{sub 14}B phase over the entire composition range. The crystallographic parameters decrease with increasing Ce content and the Ce atoms preferentially occupy the smaller 4f sites. It is concluded that Ce in these (RR′){sub 2}Fe{sub 14}B compounds essentially maintains the intermediate valence character found in Ce{sub 2}Fe{sub 14}B. It is proposed that, in this intermediate valence state, Ce weakly contributes to uniaxial anisotropy, thus making a link with the fact that significant coercivity is preserved in Ce-substituted NdFeB magnets.

  14. The calculated magnetic, electronic and thermodynamic properties of Ce{sub 3}Co{sub 29}Si{sub 4}B{sub 10} compound

    Energy Technology Data Exchange (ETDEWEB)

    Huo, Jin-Rong [Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083 (China); Wang, Xiao-Xu [Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083 (China); Cloud Computing Department, Beijing Computing Center, Beijing 100084 (China); Hu, Yao-Wen [Department of Physics, Tsinghua University, Beijing 100084 (China); Zhang, Guo-Hua; Cheng, Hai-Xia; Li, Lu [Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083 (China); Qian, Ping, E-mail: qianping@ustb.edu.cn [Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083 (China)

    2016-05-15

    The magnetic moment, lattice parameter and atom fraction coordinates for Ce{sub 3}Co{sub 29}Si{sub 4}B{sub 10} are calculated by the first-principles GGA+U method, and the results indicate that the calculated and experimental values are basically accordant when U=2.6 eV. We study the interaction effect and orbital hybridization between Co and Ce atoms. The projected density of states at U=2.6 eV which provided by Co-2c, Ce-2b and Ce-4d sites are contrasted with else U values. Meanwhile the electron density of states for different sites and the distance between various atoms are exhibited. In addition, the thermodynamic properties of Ce{sub 3}Co{sub 29}Si{sub 4}B{sub 10} are evaluated by using a series of interatomic pair potentials. - Graphical abstract: Change of the total magnetic moment for Ce{sub 3}Co{sub 29}Si{sub 4}B{sub 10} along with the value of U. There is a sharply decline of the curve at U=2.6 eV and, at the moment, the total magnetic moment of the compound have a good agreement with the experimental data. - Highlights: • We research of quaternary rare earth and transition metal compounds. • We perform the calculation of magnetic moment and electronic structure by GGA+U method. • The orbital hybridization between Co and Ce atoms is displayed and analyzed. • Show the plot of projected density of states for different sites more clearly. • Calculate the thermodynamic property of rare-earth transition metal compound.

  15. Ce3+ 5d-centroid shift and vacuum referred 4f-electron binding energies of all lanthanide impurities in 150 different compounds

    International Nuclear Information System (INIS)

    Dorenbos, Pieter

    2013-01-01

    A review on the wavelengths of all five 4f–5d transitions for Ce 3+ in about 150 different inorganic compounds (fluorides, chlorides, bromides, iodides, oxides, sulfides, selenides, nitrides) is presented. It provides data on the centroid shift and the crystal field splitting of the 5d-configuration which are then used to estimate the Eu 2+ inter 4f-electron Coulomb repulsion energy U(6,A) in compound A. The four semi-empirical models (the redshift model, the centroid shift model, the charge transfer model, and the chemical shift model) on lanthanide levels that were developed past 12 years are briefly reviewed. It will be demonstrated how those models together with the collected data of this work and elsewhere can be united to construct schemes that contain the binding energy of electrons in the 4f and 5d states for each divalent and each trivalent lanthanide ion relative to the vacuum energy. As example the vacuum referred binding energy schemes for LaF 3 and La 2 O 3 will be constructed. - Highlights: ► An compilation on all five Ce 3+ 4f–5d energies in 150 inorganic compounds is presented. ► The relationship between the 5d centroid shift and host cation electronegativity id demonstrated. ► The electronic structure scheme of the lanthanides in La 2 O 3 and LaF 3 is presented.

  16. Design, synthesis, molecular docking and anticonvulsant evaluation of novel 6-iodo-2-phenyl-3-substituted-quinazolin-4(3H-ones

    Directory of Open Access Journals (Sweden)

    Mohamed-Kamal Ibrahim

    2015-12-01

    Full Text Available A new series of 6-iodo-2-phenyl-3-substituted-quinazolin-4(3H-one (5–12a–b derivatives were synthesized, evaluated for their anticonvulsant activity against pentylenetetrazole (PTZ-induced seizures and maximal electroshock test and compared with the reference drugs phenobarbital sodium and methaqualone. The neurotoxicity was assessed using rotarod test. The molecular docking was performed for all the synthesized compounds to assess their binding affinities to GABA-A receptor in order to rationalize their anticonvulsant activities in a qualitative way. The data obtained from the molecular modeling were correlated with those obtained from the biological screening. Compounds 9a, 9b, 12a and 7a showed the highest anticonvulsant activities of this series with relatively low neurotoxicity and low toxicity in the median lethal dose test when compared with the reference drugs. The obtained results proved that the most active compounds could be a useful model for future design, adaptation and investigation to construct more active analogs.

  17. Development of potential selective and reversible pyrazoline based MAO-B inhibitors as MAO-B PET tracer precursors and reference substances for the early detection of Alzheimer's disease.

    Science.gov (United States)

    Neudorfer, Catharina; Shanab, Karem; Jurik, Andreas; Schreiber, Veronika; Neudorfer, Carolina; Vraka, Chrysoula; Schirmer, Eva; Holzer, Wolfgang; Ecker, Gerhard; Mitterhauser, Markus; Wadsak, Wolfgang; Spreitzer, Helmut

    2014-09-15

    Since high MAO-B levels are present in early stages of AD, the MAO-B system can be designated as an appropriate and prospective tracer target of molecular imaging biomarkers for the detection of early AD. According to the preceding investigations of Mishra et al. the aim of this work was the development of a compound library of selective and reversible MAO-B inhibitors by performing bioisosteric modifications of the core structure of 3-(anthracen-9-yl)-5-phenyl-4,5-dihydro-1H-pyrazoles. In conclusion, 13 new pyrazoline based derivatives have been prepared, which will serve as precursor substances for future radiolabeling as well as reference compounds for the investigation of increased MAO-B levels in AD. Copyright © 2014 Elsevier Ltd. All rights reserved.

  18. Synthesis, urease inhibition, antioxidant and antibacterial studies of some 4-amino-5-aryl-3H-1,2,4-triazole-3-thiones and their 3,6-disubstituted 1,2,4-triazolo[3,4-b]1,3,4-thiadiazole derivatives

    International Nuclear Information System (INIS)

    Hanif, Muhammad; Saleem, Muhammad; Rama, Nasim Hasan; Hussain, Muhammad Tahir; Zaib, Sumera; Aslam, Muhammad Adil M.; Iqbal, Jamshed; Jones, Peter G.

    2012-01-01

    A new series of 4-amino-5-aryl-3H-1,2,4-triazole-3-thiones, bearing various methoxybenzyl- and methoxyphenethyl groups, was synthesized by refluxing potassium hydrazinecarbodithioate salts in dilute aqueous solution of hydrazine hydrate. These salts were formed by the reaction of acid hydrazides and carbon disulfide in methanolic potassium hydroxide solution at 0-5 deg C. 4-Amino- 5-aryl-3H-1,2,4-triazole-3-thiones were condensed with different substituted aromatic acids to yield 3,6-disubstituted-1,2,4-triazolo[3,4-b]1,3,4-thiadiazoles. The structures of the synthesized compounds were characterized by infrared (IR), 1 H and 13 C nuclear magnetic resonance (NMR), elemental analysis and mass spectrometric (MS) studies. All the synthesized compounds were screened for their urease inhibition, antioxidant and antibacterial activities. Some compounds showed excellent urease inhibition activity, more than the standard drug. Others exhibited potent antioxidant activity. All the compounds showed significant antibacterial activities as compared to the standard drug. (author)

  19. Synthesis of a new compound - Sr2CuO2CO3

    International Nuclear Information System (INIS)

    Fomichev, D.V.; Khardanov, A.L.; Antipov, E.V.; Kovba, L.M.

    1990-01-01

    A new compound of Sr 2 CuO 2 CO 3 composition, being an intermediate product of solid phase synthesis in air in SrCo 3 -CuO system at T 2 CuO 2 CO 3 have low resistance at room temperature and semiconductor type conductivity

  20. The synthesis and physiological activity of 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indoles

    International Nuclear Information System (INIS)

    Ivashchenko, A V; Mitkin, O D; Kadieva, M G; Tkachenko, S E

    2010-01-01

    Data on the methods of 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indoles synthesis has been surveyed. The synthetic accessibility of various derivatives of these heterocycles has been demonstrated. It has been shown that such compounds exhibit a broad spectrum of pharmacological activity and hold interest for medicinal chemistry.

  1. Syntheses, structures, and characterizations of a new second-order nonlinear optical material: Pb2(SeO3)(NO3)2

    International Nuclear Information System (INIS)

    Meng, Chang-Yu; Geng, Lei; Chen, Wen-Ting; Wei, Ming-Fang; Dai, Kai; Lu, Hong-Yan; Cheng, Wen-Dan

    2015-01-01

    Highlights: • The new polar compound Pb 2 (SeO 3 )(NO 3 ) 2 was synthesized by the conventional hydrothermal method. • The compound was characterized structurally and optically, showing SHG efficiency about 2 times that of KDP. • The electronic band structures and density of states are investigated theoretically. - Abstract: A new polar compound Pb 2 (SeO 3 )(NO 3 ) 2 was synthesized by the conventional facile hydrothermal method at middle temperature 200 °C and characterized by X-ray single crystal diffraction, powder diffraction, UV–vis−NIR optical absorption spectrum and infrared spectrum. It crystallizes in the orthorhombic system, space group Pmn2 1 with a = 5.4669(3) Å, b = 10.3277(6) Å, c = 7.2610(4) Å, V = 409.96(4) Å 3 . The compound features a 2D [Pb 2 (SeO 3 )] 2 ∞ architectures composed of SeO 3 and PbO 2 /PbO 3 units. Two unequivalent N(1)O 3 and N(2)O 3 units is inserted between adjacent [Pb 2 (SeO 3 )] 2 ∞ layers to stabilize the whole crystal structure. Second-harmonic generation (SHG) efficiency has been evaluated for powder Pb 2 (SeO 3 )(NO 3 ) 2 samples, showing about 2 times that of KDP reference. Moreover, the compound can achieve I-type phase-matching according to measurements by the Kurtz–Perry method. Theoretical investigations based on the first-principle DFT method were also performed to gain further insights into the crystal structure and optical properties relationship. The calculated band gap value of 3.38 eV is consistent with the optical reflectance measurements value of 3.76 eV

  2. Thermal conductivity of REIn3 compounds

    International Nuclear Information System (INIS)

    Mucha, J

    2006-01-01

    The results of measurements of the thermal conductivity of REIn 3 (RE Pr, Nd, Dy, Ho, Tm) compounds as a function of the temperature in the interval 4-300 K in the absence and in the presence of an external magnetic field of 8 T are presented. Except for PRIn 3 all the compounds are antiferromagnetic. YIn 3 was also measured as a reference compound. The results were analysed in the paramagnetic phase, where an influence of the crystalline electric field on the thermal conductivity was found. Drastic changes in the thermal conductivity were observed and analysed in the vicinity of the Neel temperature and in the antiferromagnetic phases of the compounds. Below the Neel temperature an additional magnon contribution to the thermal conductivity was separated out

  3. Competing anisotropies on 3d sub-lattice of YNi{sub 4–x}Co{sub x}B compounds

    Energy Technology Data Exchange (ETDEWEB)

    Caraballo Vivas, R. J.; Rocco, D. L.; Reis, M. S. [Instituto de Física, Universidade Federal Fluminense, Av. Gal. Milton Tavares de Souza s/n, 24210-346 Niterói, RJ (Brazil); Costa Soares, T. [Instituto de Física, Universidade Federal Fluminense, Av. Gal. Milton Tavares de Souza s/n, 24210-346 Niterói, RJ (Brazil); IF Sudeste MG Campus de Juiz de Fora-Núcleo de Física, 36080-001 Juiz de Fora, MG (Brazil); Caldeira, L. [IF Sudeste MG Campus de Juiz de Fora-Núcleo de Física, 36080-001 Juiz de Fora, MG (Brazil); Coelho, A. A. [Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas-Unicamp, Caixa postal 6165, 13083-859 Campinas, SP (Brazil)

    2014-08-14

    The magnetic anisotropy of 3d sub-lattices has an important rule on the overall magnetic properties of hard magnets. Intermetallics alloys with boron (R-Co/Ni-B, for instance) belong to those hard magnets family and are useful objects to help to understand the magnetic behavior of 3d sub-lattice, specially when the rare earth ions R do not have magnetic nature, like YCo{sub 4}B ferromagnetic material. Interestingly, YNi{sub 4}B is a paramagnetic material and Ni ions do not contribute to the magnetic anisotropy. We focused therefore our attention to YNi{sub 4–x}Co{sub x}B series, with x = 0, 1, 2, 3, and 4. The magnetic anisotropy of these compounds is deeper described using statistical and preferential models of Co occupation among the possible Wyckoff positions into the CeCo{sub 4}B type hexagonal structure. We found that the preferential model is the most suitable to explain the magnetization experimental data.

  4. Nido-Carborane building-block reagents. 2. Bulky-substituent (alkyl)2C2B4H6 derivatives and (C6H5)2C2B4H6: synthesis and properties

    International Nuclear Information System (INIS)

    Boyter, H.A. Jr.; Grimes, R.N.

    1988-01-01

    The preparation and chemistry of nido-2,3-R 2 C 2 C 2 B 4 H 6 carboranes in which R is n-butyl, isopentyl, n-hexyl, and phenyl was investigated in order to further assess the steric and electronic influence of the R groups on the properties of the nido-C 2 B 4 cage, especially with respect to metal complexation at the C 2 B 3 face and metal-promoted oxidative fusion. The three dialkyl derivatives were prepared from the corresponding dialkylacetylenes via reaction with B 5 H 9 and triethylamine, but the diphenyl compound could not be prepared in this manner and was obtained instead in a thermal reaction of B 5 H 9 with diphenylacetylene in the absence of amine. All four carboranes are readily bridge-deprotonated by NaH in THF, and the anions of the dialkyl species, on treatment with FeCl 2 and air oxidation, generate the respective R 4 C 4 B 8 H 8 carborane fusion products were R = n-C 4 H 9 , i-C 5 H 11 or n-C 6 H 13 . The diphenylcarborane anion Ph 2 C 2 B 4 H 5 - did not form detectable metal complexes with Fe 2+ , Co 2+ , or Ni 2+ , and no evidence of a Ph 4 C 4 B 8 H 8 fusion product has been found. Treatment of Ph 2 C 2 B 4 H 6 with Cr(CO) 6 did not lead to metal coordination of the phenyl rings, unlike (PhCH 2 ) 2 C 2 B 4 H 6 , which had previously been shown to form mono- and bis(tricarbonylchromium) complexes. However, the reaction of Ph 2 C 2 B 4 H 5 - , CoCl 2 , and (PhPCH 2 ) 2 did give 1,1-(Ph 2 PCH 2 ) 2 -1-Cl-1,2,3-Co(Ph 2 C 2 B 4 H 4 ), the only case in which metal complexation of the diphenylcarborane was observed. 14 references, 3 figures, 3 tables

  5. Diphosphine- and CO-Induced Fragmentation of Chloride-bridged Dinuclear Complex and Cp*Ir(mu-Cl)(3)Re(CO)(3) and Attempted Synthesis of Cp*Ir(mu-Cl)(3)Mn(CO)(3): Spectroscopic Data and X-ray Diffraction Structures of the Pentamethylcyclopentadienyl Compounds [Cp*IrCl{(Z)-Ph2PCH = CHPPh2}][Cl]center dot 2CHCl(3) and Cp*Ir(CO)Cl-2

    Energy Technology Data Exchange (ETDEWEB)

    Hammons, Casey [University of North Texas; Wang, Xiaoping [ORNL; Nesterov, Vladimir [University of North Texas; Richmond, Michael G. [University of North Texas

    2010-01-01

    The confacial bioctahedral compound Cp*Ir(mu-Cl)(3)Re(CO)(3) (1) undergoes rapid fragmentation in the presence of the unsaturated diphosphine ligand (Z)-Ph2PCH = CHPPh2 to give the mononuclear compounds [Cp*IrCl {(Z)-Ph2PCH = CHPPh2}][Cl] (2) and fac-ClRe(CO)(3)[(Z)-Ph2PCH = CHPPh2] (3). 2 has been characterized by H-1 and P-31 NMR spectroscopy and X-ray diffraction analysis. 2 center dot 2CHCl(3) crystallizes in the monoclinic space group C2/c, a = 35.023 (8) angstrom, b = 10.189 (2) angstrom, c = 24.003 (6) angstrom, b = 103.340 (3), V = 8,335 (3) angstrom 3, Z = 8, and d(calc) = 1.647 Mg/m(3); R = 0.0383, R-w = 0.1135 for 8,178 reflections with I> 2 sigma(I). The Ir(III) center in 2 exhibits a six-coordinate geometry and displays a chelating diphosphine group. Compound 1 reacts with added CO with fragmentation to yield the known compounds Cp*Ir(CO)Cl-2 (4) and ClRe(CO)(5) (5) in near quantitative yield by IR spectroscopy. Using the protocol established by our groups for the synthesis of 1, we have explored the reaction of [Cp*IrCl2](2) with ClMn(CO)(5) as a potential route to Cp*Ir(mu-Cl)(3)Mn(CO)(3); unfortunately, 4 was the only product isolated from this reaction. The solid-state structure of 4 was determined by X-ray diffraction analysis. 4 crystallizes in the triclinic space group P-1, a = 7.4059 (4) angstrom, b = 7.8940 (4) angstrom, c = 11.8488 (7) angstrom, alpha = 80.020 (1), beta = 79.758 (1), gamma = 68.631 (1), V = 630.34 (6) angstrom(3), Z = 2, and d(calc) = 2.246 Mg/m(3); R = 0.0126, R-w = 0.0329 for 2,754 reflections with I> 2 sigma(I). The expected three-legged piano-stool geometry in 4 has been crystallographically confirmed.

  6. Experimental and quantum chemical studies of a new organic proton transfer compound, 1H-imidazole-3-ium-3-hydroxy-2,4,6-trinitrophenolate

    Science.gov (United States)

    Dhamodharan, P.; Sathya, K.; Dhandapani, M.

    2018-02-01

    A new proton transfer compound, 1H-imidazole-3-ium-3-hydroxy-2,4,6-trinitrophenolate (IMHTP), was crystallized by slow evaporation-solution growth technique. 1H and 13C NMR spectral studies confirm the molecular structure of the grown crystal. Single crystal X-ray diffraction study confirms that IMHTP crystallizes in monoclinic system with space group P21/c. Thermal curves (TG/DTA) show that the material is thermally stable up to 198 °C. The crystal emits fluorescence at 510 nm, proving its utility in making green light emitting materials in optical applications. The stable molecular structure was optimized by Gaussian 09 program with B3LYP/6-311++G(d,p) level of basis set. The frontier molecular orbital study shows that the charge transfer interaction occurs within the complex. The calculated first-order hyperpolarizability value of IMHTP is 44 times higher than that the reference material, urea. The electrostatic potential map was used to probe into electrophilic and nucleophilic reactive sites present in the molecule.

  7. Design and synthesis of new potent PTP1B inhibitors with the skeleton of 2-substituted imino-3-substituted-5-heteroarylidene-1,3-thiazolidine-4-one: Part I.

    Science.gov (United States)

    Meng, Ge; Zheng, Meilin; Wang, Mei; Tong, Jing; Ge, Weijuan; Zhang, Jiehe; Zheng, Aqun; Li, Jingya; Gao, Lixin; Li, Jia

    2016-10-21

    A new series of 2-substituted imino-3-substituted-5- heteroarylidene-1,3-thiazolidine-4-ones as the potent bidentate PTP1B inhibitors were designed and synthesized in this paper. All of the new compounds were characterized and identified by spectra analysis. The biological screening test against PTP1B showed that some of these compounds have the positive inhibitory activity against PTP1B. The activity of the compounds with 5-substituted pyrrole on 5-postion of 1,3-thiazolidine-4-one are more potent than that of those compounds with 5-substituted pyridine group. Compound 14b, 14h and 14i showed IC50 values of 8.66 μM, 6.83 μM and 6.09 μM against PTP1B, respectively. Docking analysis of these active compounds with PTP1B showed the possible interaction modes of these biheterocyclic compounds with the active sites of PTP1B. The inhibition tests against oncogenetic CDC25B were also conducted on this set of compounds to evaluate the selectivity and possible anti-neoplastic activity. Compound 14b also showed the lowest IC50 of 1.66 μM against CDC25B among all the possible inhibitors, including 14g, 14h, 14i and 15c. Some pharmacological parameters including VolSurf, steric and electric descriptors of all the compounds were calculated to give some hints about the relative relationship with the biological activity. The result of this study might give some light on designing the possible anti-cancer drugs targeting at phosphatases. The most active compound 14i might be used as the lead compound for further structure modification of the new low molecular weight PTP1B inhibitors with the N-containing heterocyclic skeleton. Copyright © 2016. Published by Elsevier Masson SAS.

  8. Nb2OsB2, with a new twofold superstructure of the U3Si2 type: Synthesis, crystal chemistry and chemical bonding

    International Nuclear Information System (INIS)

    Mbarki, Mohammed; Touzani, Rachid St.; Fokwa, Boniface P.T.

    2013-01-01

    The new ternary metal-rich boride, Nb 2 OsB 2 , was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U 3 Si 2 -structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B 2 dumbbells with B–B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculations (TB–LMTO–ASA), the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic Os–B, Nb–B and Nb–Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride. - Graphical abstract: Nb 2 OsB 2 is, to the best of our knowledge, the first fully characterized phase in the ternary Nb–Os–B system. It crystallizes (space group P4/mnc, 128) with a new twofold superstructure of the U 3 Si 2 structure type (space group P4/mbm, 127), and is therefore the first boride in this structure family crystallizing with a superstructure of the U 3 Si 2 structure type. We show that the distortions leading to this superstructure occurs mainly in the Nb-layer, which tries to accommodate the large osmium atoms. The consequence of this puckering is the building osmium dumbbells instead of chains along [001]. - Highlights: • First compound in the Nb–Os–B system. • New twofold superstructure of U 3 Si 2 structure type. • Puckering of Nb-layer responsible for superstructure occurrence. • Chemical bonding studied by density functional theory

  9. X-ray powder diffraction data on miscellaneous lanthanide compounds

    International Nuclear Information System (INIS)

    Ferguson, I.F.; Hughes, T.E.

    1978-08-01

    Recent work on neutron absorbing materials has produced various new X-ray diffraction powder patterns of compounds of the lanthanides. Various inconsistencies in previously published data have been noted, and accurate measurements have been made of the lattice parameters of the rare earth oxides Sm 2 0 3 , Eu 2 0 3 , Gd 2 0 3 which have the monoclinic rare earth type B- structure, as well as Eu0. These data are recorded for reference. The optimum conditions for obtaining X-ray powder diffraction data from europium compounds are also noted. (author)

  10. Impact of calcium ion on cytotoxic effect of the boroxine derivative, K2[B3O3F4OH].

    Science.gov (United States)

    Ivankovic, Sinisa; Stojkovic, Ranko; Maksimovic, Milka; Galic, Borivoj; Milos, Mladen

    2016-01-01

    The effect of Ca 2+ ions on the cytotoxic ability of boron heterocyclic compound dipotassium-trioxohydroxytetrafluorotriborate (K 2 [B 3 O 3 F 4 OH]), on in vitro tumor cells (mammary adenocarcinoma 4T1, melanoma B16F10 and squamous cell carcinoma SCCVII) and non-tumoral fibroblast cells (mouse dermal L929 and hamster lung V79) was examined. At small concentrations of Ca 2+ ions (0.42 mM), K 2 [B 3 O 3 F 4 OH] (3.85 mM) has a very strong cytotoxic effect on all cancer cells tested (89.1, 85.6 and 84.6%) and significantly less effect on normal cells (19.5 and 24.2%), respectively. Applying larger concentrations of Ca 2+ ions (9.42-72.42 mM), at the same concentration of K 2 [B 3 O 3 F 4 OH], no significant cytotoxic effect was detected on cancer cells and normal cells investigated. The selective ability of K 2 [B 3 O 3 F 4 OH], in the medium with a low concentration of Ca 2+ ions has a strong cytotoxic effect on cancer cells and very weak effect in normal cells, opens up the possibility of its application in antitumor therapy.

  11. SSR240612 [(2R)-2-[((3R)-3-(1,3-benzodioxol-5-yl)-3-[[(6-methoxy-2-naphthyl)sulfonyl]amino]propanoyl)amino]-3-(4-[[2R,6S)-2,6-dimethylpiperidinyl]methyl]phenyl)-N-isopropyl-N-methylpropanamide hydrochloride], a new nonpeptide antagonist of the bradykinin B1 receptor: biochemical and pharmacological characterization.

    Science.gov (United States)

    Gougat, Jean; Ferrari, Bernard; Sarran, Lionel; Planchenault, Claudine; Poncelet, Martine; Maruani, Jeanne; Alonso, Richard; Cudennec, Annie; Croci, Tiziano; Guagnini, Fabio; Urban-Szabo, Katalin; Martinolle, Jean-Pierre; Soubrié, Philippe; Finance, Olivier; Le Fur, Gérard

    2004-05-01

    The biochemical and pharmacological properties of a novel non-peptide antagonist of the bradykinin (BK) B(1) receptor, SSR240612 [(2R)-2-[((3R)-3-(1,3-benzodioxol-5-yl)-3-[[(6-methoxy-2-naphthyl)sulfonyl]amino]propanoyl)amino]-3-(4-[[2R,6S)-2,6-dimethylpiperidinyl]methyl]phenyl)-N-isopropyl-N-methylpropanamide hydrochloride] were evaluated. SSR240612 inhibited the binding of [(3)H]Lys(0)-des-Arg(9)-BK to the B(1) receptor in human fibroblast MRC5 and to recombinant human B(1) receptor expressed in human embryonic kidney cells with inhibition constants (K(i)) of 0.48 and 0.73 nM, respectively. The compound selectivity for B(1) versus B(2) receptors was in the range of 500- to 1000-fold. SSR240612 inhibited Lys(0)-desAr(9)-BK (10 nM)-induced inositol monophosphate formation in human fibroblast MRC5, with an IC(50) of 1.9 nM. It also antagonized des-Arg(9)-BK-induced contractions of isolated rabbit aorta and mesenteric plexus of rat ileum with a pA(2) of 8.9 and 9.4, respectively. Antagonistic properties of SSR240612 were also demonstrated in vivo. SSR240612 inhibited des-Arg(9)-BK-induced paw edema in mice (3 and 10 mg/kg p.o. and 0.3 and 1 mg/kg i.p.). Moreover, SSR240612 reduced capsaicin-induced ear edema in mice (0.3, 3 and 30 mg/kg p.o.) and tissue destruction and neutrophil accumulation in the rat intestine following splanchnic artery occlusion/reperfusion (0.3 mg/kg i.v.). The compound also inhibited thermal hyperalgesia induced by UV irradiation (1 and 3 mg/kg p.o.) and the late phase of nociceptive response to formalin in rats (10 and 30 mg/kg p.o.). Finally, SSR240612 (20 and 30 mg/kg p.o.) prevented neuropathic thermal pain induced by sciatic nerve constriction in the rat. In conclusion, SSR240612 is a new, potent, and orally active specific non-peptide bradykinin B(1) receptor antagonist.

  12. Novel synthesis and antitumor evaluation of polyfunctionally substituted heterocyclic compounds derived from 2-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-acetamide.

    Science.gov (United States)

    Shams, Hoda Z; Mohareb, Rafat M; Helal, Maher H; Mahmoud, Amira E

    2010-12-27

    The reaction of 2-amino-3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophene with ethyl cyanoacetate gave 2-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-acetamide. The latter was used to synthesize different heterocyclic derivatives comprising thiophene, thiazole, pyrazole, pyridine, pyrimidine, and coumarin rings. The mechanistic and synthetic pathways depended on regioselective attack and/or cyclization by the cyanoacetamido moiety in the key precursor on various chemical reagents. The competition of the reaction pathways including dipolar cyclization, dinucleophilic-bielectrophilic attack, β-attack, Gewald-type attack, and condensation reactions led to the diversity of the synthesized products. The antitumor activities of the synthesized products were studied and evaluated. Most of the compounds revealed high inhibitory effects when screened in vitro for their antiproliferative activity. Three human cancer cell lines, namely, breast adenocarcinoma (MCF-7), non-small cell lung cancer (NCI-H460) and CNS cancer (SF-268) were used in the screening tests. The simplicity of the synthetic procedures which mainly involved one-pot reactions under mild reaction conditions, the convenience of yield production and the diversity of the reactive sites in the produced systems play a valuable role for further heterocyclic transformations and further biological investigations.

  13. Synthesis, photochemical synthesis and antitumor evaluation of novel derivatives of thieno[3',2':4,5]thieno[2,3-c]quinolones.

    Science.gov (United States)

    DoganKoruznjak, Jasna; Slade, Neda; Zamola, Branimir; Pavelić, Kresimir; Karminski-Zamola, Grace

    2002-05-01

    The novel derivatives of thieno[3',2':4,5]thieno[2,3-c]quinolones 6a, 6b, 7, 10a and 10b were synthesized in multistep synthesis starting from thiophene-3-carboxaldehyde and malonic acid reacting in aldol condensation or from 3-bromothiophenes or methyl 4-bromothiophene-2-carboxylate reacting in Heck reaction. They resulted in corresponding substituted thienylacrylic acids 3a-c, which were cyclized into thieno[2,3-c]thiophene-2-carbonyl chlorides 4a-c and converted into thieno[2,3-c]thiophene-2-carboxamides 5a-d. Prepared carboxamides were photochemically dehydrohalogenated into corresponding substituted thieno[3',2':4,5]thieno[2,3-c]quinolones 6a-d. Compound 7 was prepared from 6d by alkylation with N-[3-(dimethylamino)propyl]chloride hydrochloride in the presence of NaH. Compounds 10a and 10b were prepared from 6c in the multistep synthesis over acid 8 and acid chloride 9. Compounds 6a, 6b, 7, 10a and 10b were found to exert cytostatic activities against malignant cell lines: pancreatic carcinoma (MiaPaCa2), breast carcinoma (MCF7), cervical carcinoma (HeLa), laryngeal carcinoma (Hep2), colon carcinoma (CaCo-2), melanoma (HBL), and human fibroblast cell lines (WI-38). The compound 6b, which bears the 3-dimethylaminopropyl substituent on quinolone nitrogen and methoxycarbonyl substituent on position 9, exhibited marked antitumor activity. On the contrary, compound 7, which also bears the 3-dimethylaminopropyl substituent on the quinolone nitrogen but anilido substituent on position 9, exhibited less antitumor activity than the others.

  14. Magnetism and transport studies in off-stoichiometric metallic perovskite compounds GdPd{sub 3}B{sub x} (x=0.25, 0.50 and 0.75)

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Abhishek, E-mail: abhishek.phy@gmail.co [S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India); Mazumdar, Chandan, E-mail: chandan.mazumdar@saha.ac.i [Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India); Ranganathan, R. [Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India)

    2010-12-15

    We report the magnetic and transport properties of the off-stoichiometric metallic perovskite like compounds GdPd{sub 3}B{sub x} (x=0.25, 0.50 and 0.75). Our results show that doping with boron in the lattice of parent binary-compound GdPd{sub 3} leads to lattice expansion. Which in turn manifests in contrasting magnetic and transport behaviors of the doped compounds in comparison with the undoped GdPd{sub 3}. An attempt has been made to compare and correlate the results of magnetic and transport measurements of GdPd{sub 3}B{sub x} with that of stoichiometric compositions GdPd{sub 3}B{sub x}C{sub 1-x}. The comparative study of GdPd{sub 3}B{sub x} and GdPd{sub 3}B{sub x}C{sub 1-x} confirms that there is a strong correlations between the structural, magnetic and transport properties of these compounds.

  15. Magnetic Properties of the S=2 Heisenberg Antiferromagnetic Chain Compound MnCl3(bpy)

    International Nuclear Information System (INIS)

    Hagiwara, M; Idutsu, Y; Honda, Z; Yamamoto, S

    2012-01-01

    We report the results of magnetic susceptibilities at temperatures between 2 and 300 K, and magnetization in magnetic fields of up to 52 T on polycrystalline samples of MnCl 3 (bpy) (bpy=2, 2'-bipyridine) and the comparison with numerical calculations. This compound is one of the rare examples of the spin 2 quasi-one-dimensional Heisenberg antiferromagnet, and the magnetic properties of tiny single crystal samples were reported previously. The temperature dependence of magnetic susceptibility and the magnetization curve after subtracting the contribution of magnetic impurity are well fitted to those calculated by a quantum Monte Carlo method with the intrachain exchange constant J/k B =31.2 K and the g-value g=2.02 which are comparable to reported values (J/k B =34.8±1.6 K and g=2.04±0.04).

  16. Sizewell 'B' PWR reference design

    International Nuclear Information System (INIS)

    1982-04-01

    The reference design for a PWR power station to be constructed as Sizewell 'B' is presented in 3 volumes containing 14 chapters and in a volume of drawings. The report describes the proposed design and provides the basis upon which the safety case and the Pre-Construction Safety Report have been prepared. The station is based on a 3425MWt Westinghouse PWR providing steam to two turbine generators each of 600 MW. The layout and many of the systems are based on the SNUPPS design for Callaway which has been chosen as the US reference plant for the project. (U.K.)

  17. Short syntheses of enantiopure calystegine B-2, B-3, and B-4

    DEFF Research Database (Denmark)

    Skaanderup, Philip Robert; Madsen, Robert

    2001-01-01

    Calystegine B-2 B-3, and B-4 have been prepared in 5 steps from the benzyl protected methyl 6-iodoglycopyranosides of glucose, galactose and mannose, respectively, by using a zinc-mediated domino reaction followed by ring-closing olefin metathesis as the key steps.......Calystegine B-2 B-3, and B-4 have been prepared in 5 steps from the benzyl protected methyl 6-iodoglycopyranosides of glucose, galactose and mannose, respectively, by using a zinc-mediated domino reaction followed by ring-closing olefin metathesis as the key steps....

  18. Syntheses, crystal structures, and properties of the isotypic pair [Cr(H{sub 2}O){sub 6}]{sub 2}[B{sub 12}H{sub 12}]{sub 3}.15H{sub 2}O and [In(H{sub 2}O){sub 6}]{sub 2}[B{sub 12}H{sub 12}]{sub 3}.15H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Van, Nguyen-Duc; Kleeberg, Fabian M.; Schleid, Thomas [Institut fuer Anorganische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany)

    2015-11-15

    Single crystals of [Cr(H{sub 2}O){sub 6}]{sub 2}[B{sub 12}H{sub 12}]{sub 3}.15H{sub 2}O and [In(H{sub 2}O){sub 6}]{sub 2}[B{sub 12}H{sub 12}]{sub 3}.15H{sub 2}O were obtained by reactions of aqueous solutions of the acid (H{sub 3}O){sub 2}[B{sub 12}H{sub 12}] with chromium(III) hydroxide and indium metal shot, respectively. The title compounds crystallize isotypically in the trigonal system with space group R anti 3c (a = 1157.62(3), c = 6730.48(9) pm for the chromium, a = 1171.71(3), c = 6740.04(9) pm for the indium compound, Z = 6). The arrangement of the quasi-icosahedral [B{sub 12}H{sub 12}]{sup 2-} dianions can be considered as stacking of two times nine layers with the sequence..ABCCABBCA.. and the metal trications arrange in a cubic closest packed..abc.. stacking sequence. The metal trications are octahedrally coordinated by six water molecules of hydration, while another fifteen H{sub 2}O molecules fill up the structures as zeolitic crystal water or second-sphere hydrating species. Between these free and the metal-bonded water molecules, bridging hydrogen bonds are found. Furthermore, there is also evidence of hydrogen bonding between the anionic [B{sub 12}H{sub 12}]{sup 2-} clusters and the free zeolitic water molecules according to B-H{sup δ-}..{sup δ+}H-O interactions. Vibrational spectroscopy studies prove the presence of these hydrogen bonds and also show slight distortions of the dodecahydro-closo-dodecaborate anions from their ideal icosahedral symmetry (I{sub h}). Thermal decomposition studies for the example of [Cr(H{sub 2}O){sub 6}]{sub 2}[B{sub 12}H{sub 12}]{sub 3}.15H{sub 2}O gave no hints for just a simple multi-stepwise dehydration process. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Synthesis of pyrano[2,3-c]carbazoles, pyrano[3,2-b]carbazoles and ...

    Indian Academy of Sciences (India)

    2,3-c]carbazoles, pyrano[3,2-b]carbazoles and furo[3,2-b]carbazole derivatives via iodocyclization. KRISHNA CHAITANYA TALLURI and RAJAGOPAL NAGARAJAN. ∗. School of Chemistry, University of Hyderabad, Hyderabad 500046, India.

  20. A Facile Synthesis of Pyrido[2′,3′:3,4]pyrazolo[1,5-a]pyrimidine and Pyrido[2′,3′:3,4]pyrazolo[5,1-c][1,2,4]triazine Bearing a Thiophene Moiety

    Directory of Open Access Journals (Sweden)

    Tilal Elsaman

    2013-01-01

    Full Text Available Pyridinone derivative 8 was synthesized and transformed into the respective chloropyridine 9, which was allowed to react with hydrazine hydrate to afford pyrazolo[3,4-b]pyridin-3-amine derivative 11. Compound 11 was used as a key intermediate for a facile synthesis of the title compounds 14, 15, 17, 21a,b, and 24a–c where the reaction of 11 with some 1,3-dielecrophiles resulted in the formation of pyrido[2′,3′:3,4]pyrazolo[1,5-a]pyrimidines 14, 15, and 17, whereas diazotization of compound 11 gave the respective diazonium salt 18 which was coupled with some active methylene-containing compounds to give the corresponding hydrazones 19a,b and 22a–c. Cyclization of the latter hydrazones yielded the pyrido[2′,3′:3,4]pyrazolo[5,1-c][1,2,4]triazines 21a,b and 24a–c, respectively.

  1. B2 intermetallic compounds of Zr. New class of the shape memory alloys

    International Nuclear Information System (INIS)

    Koval, Yu.N.; Delaey, L.; Jang, W.Y.

    1995-01-01

    It is known that the B2 equiatomic intermetallic compounds of Zr (ZrCo-based) undergo a martensitic transformation (MT) with wide temperature hysteresis. It was found that the MT is accompanied by the perfect shape memory effect (SME) for ZrCu and ZrRh. In this report we represent the results of structural analysis, electrical resistivity, calorimetric and SME measurements for ZrCu- and ZrCo-based compounds. Interrelation between structural, thermodynamical parameters of MT and SME in this alloys will be described. The shape memory aspects of this potential alloys for the application at high temperatures will be discussed. (orig.)

  2. Identification of novel small molecule inhibitors against NS2B/NS3 serine protease from Zika virus

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hyun; Ren, Jinhong; Nocadello, Salvatore; Rice, Amy J.; Ojeda, Isabel; Light, Samuel; Minasov, George; Vargas, Jason; Nagarathnam, Dhanapalan; Anderson, Wayne F.; Johnson, Michael E. (UIC); (NWU); (Novalex); (DNSK)

    2016-12-26

    Zika flavivirus infection during pregnancy appears to produce higher risk of microcephaly, and also causes multiple neurological problems such as Guillain–Barré syndrome. The Zika virus is now widespread in Central and South America, and is anticipated to become an increasing risk in the southern United States. With continuing global travel and the spread of the mosquito vector, the exposure is expected to accelerate, but there are no currently approved treatments against the Zika virus. The Zika NS2B/NS3 protease is an attractive drug target due to its essential role in viral replication. Our studies have identified several compounds with inhibitory activity (IC50) and binding affinity (KD) of ~5–10 μM against the Zika NS2B-NS3 protease from testing 71 HCV NS3/NS4A inhibitors that were initially discovered by high-throughput screening of 40,967 compounds. Competition surface plasmon resonance studies and mechanism of inhibition analyses by enzyme kinetics subsequently determined the best compound to be a competitive inhibitor with a Ki value of 9.5 μM. We also determined the X-ray structure of the Zika NS2B-NS3 protease in a “pre-open conformation”, a conformation never observed before for any flavivirus proteases. This provides the foundation for new structure-based inhibitor design.

  3. Crystal structure of methyl (S-2-{(R-4-[(tert-butoxycarbonylamino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B

    Directory of Open Access Journals (Sweden)

    Kasi Viswanatharaju Ruddraraju

    2015-07-01

    Full Text Available The asymmetric unit of the title compound, C14H24N2O5S, contains two independent molecules (A and B. In each molecule, the isothiazolidin-3-one ring adopts an envelope conformation with the methylene C atom as the flap. In the crystal, the A molecules are linked to one another by N—H...O hydrogen bonds, forming columns along [010]. The B molecules are also linked to one another by N—H...O hydrogen bonds, forming columns along the same direction, i.e. [010]. Within the individual columns, there are also C—H...S and C—H...O hydrogen bonds present. The columns of A and B molecules are linked by C—H...O hydrogen bonds, forming sheets parallel to (10-1. The absolute structure was determined by resonant scattering [Flack parameter = 0.00 (3].

  4. Singlet ground state in the spin-1/2 weakly coupled dimer compound NH4[ (V2O3)2(4,4'-b p y ) 2(H2PO4)(PO4)2] .0.5 H2O

    Science.gov (United States)

    Arjun, U.; Kumar, Vinod; Anjana, P. K.; Thirumurugan, A.; Sichelschmidt, J.; Mahajan, A. V.; Nath, R.

    2017-05-01

    We present the synthesis and a detailed investigation of structural and magnetic properties of polycrystalline NH4[(V2O3)2(4,4'-b p y ) 2(H2PO4) (PO4)2] .0.5 H2O by means of x-ray diffraction, magnetic susceptibility, electron spin resonance, and 31P nuclear magnetic resonance measurements. Temperature-dependent magnetic susceptibility could be described well using a weakly coupled spin-1/2 dimer model with an excitation gap Δ /kB≃26.1 K between the singlet ground state and triplet excited states and a weak interdimer exchange coupling J'/kB≃4.6 K. A gapped chain model also describes the data well with a gap of about 20 K. The electron spin resonance intensity as a function of temperature traces the bulk susceptibility nicely. The isotropic Landé g factor is estimated to be about g ≃1.97 , at room temperature. We are able to resolve the 31P NMR signal as coming from two inequivalent P sites in the crystal structure. The hyperfine coupling constant between 31P nucleus and V4 + spins is calculated to be Ahf(1 ) ≃2963 Oe/μB and Ahf(2 ) ≃1466 Oe/μB for the P(1) and P(2) sites, respectively. Our NMR shift and spin-lattice relaxation rate for both the 31P sites show an activated behavior at low temperatures, further confirming the singlet ground state. The estimated value of the spin gap from the NMR data measured in an applied field of H =9.394 T is consistent with the gap obtained from the magnetic susceptibility analysis using the dimer model. Because of a relatively small spin gap, NH4[(V2O3)2(4,4'-b p y ) 2(H2PO4) (PO4)2] .0.5 H2O is a promising compound for further experimental studies under high magnetic fields.

  5. 6-Bromo-1,3-di-2-propynyl-1H-imidazo[4,5-b]pyridin-2(3H-one

    Directory of Open Access Journals (Sweden)

    S. Dahmani

    2010-04-01

    Full Text Available The room-temperature reaction of propargyl bromide and 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one in dimethylformamide yields the title compound, C12H8BrN3O, which features nitrogen-bound propynyl substituents. The imidazopyridine fused ring is almost planar (r.m.s. deviation = 0.011 Å; the propynyl chains point in opposite directions relative to the fused ring. One acetylenic H atom is hydrogen bonded to the carbonyl O atom of an inversion-related molecule, forming a dimer; adjacent dimers are linked by a second acetylene–pyridine C—H...N interaction, forming a layer motif.

  6. Synthesis and magnetic properties of heteronuclear 3d-4f compound

    International Nuclear Information System (INIS)

    Cristovao, B.; Ferenc, W.

    2007-01-01

    A novel heteronuclear 3d-4f compound having formula NdCu 3 L 3 ·13H 2 O (where H 3 L = Schiff base derived from 5-bromosalicylaldehyde and glycylglycine and L 3 = C 11 H 8 N 2 O 4 Br) was obtained. It was characterized by elemental and thermal analyses and magnetic measurements. The Cu(II)-Nd(III) compound is stable up to 323 K. During dehydration process the water molecules are lost in two stages. The magnetic susceptibility data for this complex change with temperature according to the Curie-Weiss law with Θ = -35 K. The magnetic moment values decrease from 5.00μ B at 303 K to 4.38μB at 76 K. (author)

  7. Combination of 2D/3D ligand-based similarity search in rapid virtual screening from multimillion compound repositories. Selection and biological evaluation of potential PDE4 and PDE5 inhibitors.

    Science.gov (United States)

    Dobi, Krisztina; Hajdú, István; Flachner, Beáta; Fabó, Gabriella; Szaszkó, Mária; Bognár, Melinda; Magyar, Csaba; Simon, István; Szisz, Dániel; Lőrincz, Zsolt; Cseh, Sándor; Dormán, György

    2014-05-28

    Rapid in silico selection of target focused libraries from commercial repositories is an attractive and cost effective approach. If structures of active compounds are available rapid 2D similarity search can be performed on multimillion compound databases but the generated library requires further focusing by various 2D/3D chemoinformatics tools. We report here a combination of the 2D approach with a ligand-based 3D method (Screen3D) which applies flexible matching to align reference and target compounds in a dynamic manner and thus to assess their structural and conformational similarity. In the first case study we compared the 2D and 3D similarity scores on an existing dataset derived from the biological evaluation of a PDE5 focused library. Based on the obtained similarity metrices a fusion score was proposed. The fusion score was applied to refine the 2D similarity search in a second case study where we aimed at selecting and evaluating a PDE4B focused library. The application of this fused 2D/3D similarity measure led to an increase of the hit rate from 8.5% (1st round, 47% inhibition at 10 µM) to 28.5% (2nd round at 50% inhibition at 10 µM) and the best two hits had 53 nM inhibitory activities.

  8. Intratumor heterogeneous distribution of 10B-compounds suggested by the radiobiological findings from in vivo mouse studies

    International Nuclear Information System (INIS)

    Masunaga, S.; Ono, K.; Sakurai, Y.; Takagaki, M.; Kobayashi, T.; Kinashi, Y.; Akaboshi, M.; Akuta, K.

    2000-01-01

    After continuous labeling with or without 5-bromo-2'-deoxyuridine (BrdU), SCC VII tumor-bearing mice received one of the following treatments in vivo; 1) Tumor excision right after thermal neutron irradiation following sodium borocaptate- 10 B (BSH) or p-boronophenylalanine- 10 B (BPA) administration. 2) Tumor excision 5 min through 72 h after thermal neutron or γ-ray irradiation. 3) Determination of hypoxic fraction (HF) of implanted tumors by γ-ray test irradiation 5 min through 72 h after thermal neutron or γ-ray irradiation. 4) Determination of the tumor sensitivity to γ-rays 0-24 h after thermal neutron or γ-ray irradiation. The following results were obtained; 1) BSH and BPA sensitized quiescent (Q) and total (proliferating (P) + Q) tumor cells, respectively, and the use of 10 B-compound, especially BPA, widened the sensitivity difference between Q and total cells. 2) The use of 10 B-compound, especially BPA, increased the repair capacity from potentially lethal damage (PLDR) and induced PLDR pattern like post-γ-ray irradiation. 3) Reoxygenation after thermal neutron irradiation following 10 B-compound, especially BPA, administration occurred slowly, compared with after neutron irradiation only and looked like after γ-ray irradiation. 4) The use of 10 B-compound, especially BPA, promoted sublethal damage repair (SLDR) in total cells and the recruitment from Q to P state, compared with after thermal neutron irradiation alone. All these findings suggested the difficulty in distribution of 10 B-compound, especially BPA, in Q cells and the heterogeneity in intratumor distribution of 10 B-compound. (author)

  9. B11 NMR in the layered diborides OsB2 and RuB2

    Science.gov (United States)

    Suh, B. J.; Zong, X.; Singh, Y.; Niazi, A.; Johnston, D. C.

    2007-10-01

    B11 nuclear magnetic resonance (NMR) measurements have been performed on B11 enriched OsB2 and RuB2 polycrystalline powder samples in an external field of 4.7T and in the temperature range, 4.2KOsB2 and RuB2 , respectively. The experimental results indicate that a p character dominates the conduction electron wave function at the B site with a negligibly small s character in both compounds.

  10. Bi2O3–CuO–P2O5 system: Two novel compounds built from the intergrowths oxocentered polycationic 1D-ribbons

    International Nuclear Information System (INIS)

    Colmont, Marie; Endara, Diana; Aliev, Almaz; Terryn, Christine; Huvé, Marielle; Mentré, Olivier

    2013-01-01

    Single crystals of two novel bismuth copper oxyphosphates were grown from a unique melt. They have been structurally characterized by means of single crystal X-Ray Diffraction (XRD). Bi 29.4 Cu 9.29 O 32 (PO 4 ) 16 Cu 2.63 (1) is orthorhombic, space group Pca2 1 , a=33.0549(2)A, b=11.6991(4)A and c=5.2902(2)A, R 1 =0.059 and wR 2 =0.061. Bi 37.2 Cu 18.8 O 44 (PO 4 ) 24 Cu 5 (2) is orthorhombic, space group Pna2 1 , a=11.6010(3)A, b=47.4384(5)A and c=5.267(2)A, R 1 =0.0940 and wR 2 =0.0981. Both compounds are formed of similar 1D building units (BUs) organized into two different 3D regular intergrowths mediated by phosphate groups. Here, the so-called 1D-BUs are infinite ribbons formed by edge-sharing O(Bi,M) 4 tetrahedra with n=4 and n=3 tetrahedra-wide units. Both compounds were analyzed from the viewpoint of their relationship with the parent δ-Bi 2 O 3 fluorite-like structure, where phosphorus atoms substitutes for some Bi sites. A non-exhaustive review of the related structural types is given. We have checked by second harmonic generacy (SHG) microscopy that the two non-centrosymmetric structures (despite polar subunits) lead to SHG before the samples are irreversibly damaged. - Graphical abstract: This paper reports the crystal structure of two new bismuth oxophosphate compounds. Both are built on the association of n=3 and 4 building unit ribbons surrounded by isolated PO4 tetrahedra and tunnels hosting Cu 2+ cations. They come in addition to the numerous Bi-based compounds already pointed out. Once more, this is the proof of the richness of this crystal system. - Highlights: • Two new bismuth oxophosphates were synthesized. • Crystal structure were solved thanks to single crystal X-Ray diffraction. • They show two different associations of n=3 and 4 ribbons built on [O,(Bi,M) 4 ] tetrahedral sharing edges and surrounded by isolated PO4 groups. • SHG microscopy confirm the NCS character of both compounds. • The family of bismuth oxophosphate

  11. Synthesis and antibacterial activity of novel Pyrazolo [3, 4-B] quinoline based heterocyclic azo compounds and their dyeing performance

    International Nuclear Information System (INIS)

    Thaokar, Sanjay F.; Patel, Dinesh M.; Patel, Manish P.; Patel, Ranjan G.

    2007-01-01

    3-Amino-6-methyl-1H- pyrazolo [3, 4-B] quinoline was synthesized in good yield. Monoazo compounds were prepared using this intermediate as diazo component with various heterocyclic coupling components. All the azo compounds were characterized by their percentage yield, melting point, elemental analysis, UV-visible spectra, IR-spectra and dyeing performance on nylon and polyester fibres and by their antibacterial activity against gram positive and gram negative bacteria. (author)

  12. Antioxidant Phenolic Compounds from Pu-erh Tea

    Directory of Open Access Journals (Sweden)

    Shu Shan Du

    2012-11-01

    Full Text Available Eight compounds were isolated from the water extract of Pu-erh tea and their structures were elucidated by NMR and MS as gallic acid (1, (+-catechin (2, (−-epicatechin (3, (−-epicatechin-3-O-gallate (4, (−-epigallocatechin-3-O-gallate (5, (−-epiafzelechin- 3-O-gallate (6, kaempferol (7, and quercetin (8. Their in vitro antioxidant activities were assessed by the DPPH and ABTS scavenging methods with microplate assays. The relative order of DPPH scavenging capacity for these compounds was compound 8 > compound 7 > compound 1 > compound 6 > compound 4 ≈ compound 5 > compound 2 > VC (reference > compound 3, and that of ABTS scavenging capacity was compound 1 > compound 2 > compound 7 ≈ compound 8 > compound 6 > compound 5 > compound 4 > VC (reference > compound 3. The results showed that these phenolic compounds contributed to the antioxidant activity of Pu-erh tea.

  13. An alkaline tin(II) halide compound Na{sub 3}Sn{sub 2}F{sub 6}Cl: Synthesis, structure, and characterization

    Energy Technology Data Exchange (ETDEWEB)

    Gong, Pifu [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China); Luo, Siyang [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Huang, Qian; Yang, Yi [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China); Jiang, Xingxing [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Liang, Fei [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China); Chen, Chuangtian [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Lin, Zheshuai, E-mail: zslin@mail.ipc.ac.cn [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China)

    2017-04-15

    A new alkali tin(II) halide compound, Na{sub 3}Sn{sub 2}F{sub 6}Cl, is synthesized by hydrothermal method. This compound crystallizes trigonally in space group of R-3c (167), and processes a zero-dimensional (0D) structure consisted of Na{sup +} cations, Cl{sup −} anions and the isolated [SnF{sub 3}]{sup -} trigonal pyramids in which the stereochemically active 5s{sup 2} lone pair electrons are attached to the Sn{sup 2+} cations. Interestingly, the [SnF{sub 3}]{sup −} trigonal pyramids are parallel arranged in the a-b plane, while oppositely arranged in line with rotation along the c- axis. Moreover, the energy bandgap, thermal stability and electronic structure of Na{sub 3}Sn{sub 2}F{sub 6}Cl are characterized and the results reveal that this compound has and indirect bandgap of 3.88 eV and is stable under 270 °C. - Graphical abstract: A zero-dimensional alkaline tin halide compound, Na{sub 3}Sn{sub 2}F{sub 6}Cl, is synthesized by hydrothermal method. Interestingly, both the anions and cations coordinating polyhedra exhibit order arranged with the [SnF{sub 3}]{sup -} trigonal pyramids rotating along the c- axis.

  14. High-pressure synthesis of the first ternary melilite-type compound Sc{sub 1.67}B{sub 3}O{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Schmitt, Martin K.; Huppertz, Hubert [Institut fuer Allgemeine, Anorganische und Theoretische Chemie, Universitaet Innsbruck (Austria); Ploner, Kevin [Institut fuer Physikalische Chemie, Universitaet Innsbruck (Austria); Hejny, Clivia [Institut fuer Mineralogie und Petrographie, Universitaet Innsbruck (Austria)

    2017-12-13

    Sc{sub 1.67}B{sub 3}O{sub 7} was synthesized in a high-pressure/high-temperature experiment at 3.5 GPa/1200 C employing a Walker-type multianvil module. The compound was characterized with X-ray diffraction and vibrational spectroscopy. It crystallizes in the tetragonal, acentric space group P42{sub 1}m (no. 113) with the lattice parameters a = 6.6597(4) and c = 4.4364(3) Aa. Sc{sub 1.67}B{sub 3}O{sub 7} is the first ternary compound adopting the melilite-type structure and therefore the simplest representative of this manifold structure family. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. Synthesis of new dithiacobaltaborane clusters derived from arachno-6,8-S2B7H9

    International Nuclear Information System (INIS)

    Kang, S.O.; Sneddon, L.G.

    1988-01-01

    A series of air-stable dithiacobaltaborane clusters has been isolated from either the reaction of the arachno-S 2 B 7 H 8 - anion with cobalt chloride and pentamethylcyclopentadienide or the reaction of neutral arachno-6,8-S 2 B 7 H 9 with cobalt atoms and pentamethylcyclopentadiene. Thus, the reaction of arachno-S 2 B 7 H 8 - with CoCl 2 and C 5 (CH 3 ) 5 - in THF gave, as the major products, the triple-decker compound nido-4,6-η-C 5 (CH 3 ) 52 Co 2 -3,5-S 2 B 2 H 2 (I) and the 11-vertex cluster nido-8,10(η-C 5 (CH 3 ) 5 ) 2 Co 2 -7,9-S 2 B 7 H 7 (III). Also isolated in smaller amounts were a chloride derivative of I, nido-1-Cl-4,6-(η-C 5 (CH 3 ) 5 ) 2 Co 2 -3,5-S 2 B 2 H (II), two isomers of III, nido-3,10-(η-C 5 (CH 3 ) 5 ) 2 Co 2 -7,9-S 2 B 7 H 7 (IV) and nido-3,5-(η-C 5 (CH 3 ) 5 ) 2 Co 2 -7,9-S 2 B 7 H 7 (V), and the eight-boron cluster nido-8-(η-C 5 (CH 3 ) 5 )Co-7,9-S 2 B 8 H 8 (VI). Other trace products of the reaction included the six-boron clusters nido-5,8-(η-C 5 (CH 3 ) 5 ) 2 Co 2 -6,9-S 2 B 6 H 6 (VII) and arachno-7-(η-C 5 (CH 3 ) 5 )Co-6,8-S 2 B 6 H 8 (VIII). Compound III was found to isomerize at 250 degree C to IV, which could then be converted to V at 300 degree C. The reaction of cobalt atoms with arachno-6,8-S 2 B 7 H 9 in the presence of pentamethylcyclopentadiene gave VIII as the major product; however, a number of other clusters including I, V, VI, and [(η-C 5 (CH 3 ) 5 ) 2 Co] + [(SB 10 H 10 ) 2 Co] - were isolated in trace amounts. 16 references, 6 figures, 3 tables

  16. K2Ln2As2Se9 (Ln = Sm, Gd): the first quaternary rare-earth selenoarsenate compounds with a 3D framework containing chairlike As2Se4 units.

    Science.gov (United States)

    Wu, Yuandong; Bensch, Wolfgang

    2009-04-06

    The new compounds K(2)Ln(2)As(2)Se(9) (Ln = Sm, Gd) were obtained by applying the reactive flux method. The structure consists of a three-dimensional (3D) [Ln(2)As(2)Se(9)](2-) framework with K(+) ion-filling tunnels running along the b axis. The two unique Ln(3+) cations are coordinated by two Se(2)(2-) dumbbells, two AsSe(3)(3-) pyramids, and one chairlike As(2)Se(4)(2-) unit in a bicapped trigonal-prismatic geometry. The Ln(3+)-centered trigonal prisms share triangular faces with neighboring prisms, forming one-dimensional chains along the b axis. These chains are linked to each other to form layers by sharing Se(2-) anions on the capped sites of the trigonal prisms. The As(2)Se(4) units connect these layers to form the 3D framework.

  17. D2.3 - ENCOURAGE platform reference architecture

    DEFF Research Database (Denmark)

    Ferreira, Luis Lino; Pinho, Luis Miguel; Albano, Michele

    2012-01-01

    documents produced in work package WP2, the framework for the detailed specification activities to be developed in the technical work packages of the project (WP3-WP6). In order to provide the required background for the ENCOURAGE platform reference, the document describes the most relevant standards...... and functionalities of the modules of the architecture logical blocks. Furthermore, the document defines the main interface standards to be used for interoperability. These functionalities and interfaces will then be specified in detail in work packages WP3-WP6. Finally, the document provides the mapping...

  18. Pittsburgh compound B imaging and cerebrospinal fluid amyloid-β in a multicentre European memory clinic study

    DEFF Research Database (Denmark)

    Leuzy, Antoine; Chiotis, Konstantinos; Hasselbalch, Steen G

    2016-01-01

    subjects with normal cognition and patients with mild cognitive impairment, Alzheimer's disease dementia, frontotemporal dementia, and vascular dementia. All had Pittsburgh compound B positron emission tomography data, cerebrospinal fluid INNOTEST amyloid-β42 values, and cerebrospinal fluid samples...... uptake value ratio results were scaled using the Centiloid method. Concordance between Meso Scale Discovery/mass spectrometry reference measurement procedure findings and Pittsburgh compound B was high in subjects with mild cognitive impairment and Alzheimer's disease, while more variable results were...

  19. Synthesis, Structure, Bonding, and Reactivity of Metal Complexes Comprising Diborane(4) and Diborene(2): [{Cp*Mo(CO)2 }2 {μ-η22 -B2 H4 }] and [{Cp*M(CO)2 }2 B2 H2 M(CO)4 ], M=Mo,W.

    Science.gov (United States)

    Mondal, Bijan; Bag, Ranjit; Ghorai, Sagar; Bakthavachalam, K; Jemmis, Eluvathingal D; Ghosh, Sundargopal

    2018-04-26

    The reaction of [(Cp*Mo) 2 (μ-Cl) 2 B 2 H 6 ] (1) with CO at room temperature led to the formation of the highly fluxional species [{Cp*Mo(CO) 2 } 2 {μ-η 22 -B 2 H 4 }] (2). Compound 2, to the best of our knowledge, is the first example of a bimetallic diborane(4) conforming to a singly bridged C s structure. Theoretical studies show that 2 mimics the Cotton dimolybdenum-alkyne complex [{CpMo(CO) 2 } 2 C 2 H 2 ]. In an attempt to replace two hydrogen atoms of diborane(4) in 2 with a 2e [W(CO) 4 ] fragment, [{Cp*Mo(CO) 2 } 2 B 2 H 2 W(CO) 4 ] (3) was isolated upon treatment with [W(CO) 5 ⋅thf]. Compound 3 shows the intriguing presence of [B 2 H 2 ] with a short B-B length of 1.624(4) Å. We isolated the tungsten analogues of 3, [{Cp*W(CO) 2 } 2 B 2 H 2 W(CO) 4 ] (4) and [{Cp*W(CO) 2 } 2 B 2 H 2 Mo(CO) 4 ] (5), which provided direct proof of the existence of the tungsten analogue of 2. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Influence of Element Substitution on Corrosion Behavior of Bi2Te3-Based Compounds

    Science.gov (United States)

    Kohri, Hitoshi; Yagasaki, Takayoshi

    2018-02-01

    Atmospheric water may condense on the surface of Bi2Te3-based compounds constituting the Peltier module, depending on the operating environment used. In the stage of disposal, Bi2Te3-based compounds may come into contact with water in waste disposal sites. There are very few publications about the influence of condensed water on Peltier modules. Bi2Te3-Sb2Te3 or Bi2Te3-Bi2Se3 pseudo binary system compounds are used as p-type material or n-type material, respectively. The lattice distortion will be induced in the crystal of Bi2Te3-based compounds by element substitution due to the reduction in their thermal conductivity. However, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds remains unclear. In this study, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds with practical compositions has been investigated. Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 was prepared by the vertical Bridgman method. The electrochemical properties at room temperature were evaluated by cyclic voltammetry in a standard three-electrode cell. The working electrolyte was a naturally aerated 0.6 or 3.0 mass% NaCl solution. From the tendency for corrosion potential for all the samples, the corrosion sensitivity of ternary compounds was slightly higher than that of binary compounds. From the trend of current density, it was found that Bi0.5Sb1.5Te3 had a corrosion resistance intermediate between Bi2Te3 and Sb2Te3. On the other hand, corrosion resistance was affected despite a small amount of Se substitution, and the corrosion resistance of Bi2Te2.85Se0.15 was close to or lower than that of Bi2Se3. From the observation results of the corrosion products, the trends of morphology and composition of corrosion products for Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 were consistent with those of Sb2Te3 or Bi2Se3, respectively. From the results of x-ray photoelectron spectroscopy for the electrolyte after testing, the possibility that a

  1. Influence of Element Substitution on Corrosion Behavior of Bi2Te3-Based Compounds

    Science.gov (United States)

    Kohri, Hitoshi; Yagasaki, Takayoshi

    2018-06-01

    Atmospheric water may condense on the surface of Bi2Te3-based compounds constituting the Peltier module, depending on the operating environment used. In the stage of disposal, Bi2Te3-based compounds may come into contact with water in waste disposal sites. There are very few publications about the influence of condensed water on Peltier modules. Bi2Te3-Sb2Te3 or Bi2Te3-Bi2Se3 pseudo binary system compounds are used as p-type material or n-type material, respectively. The lattice distortion will be induced in the crystal of Bi2Te3-based compounds by element substitution due to the reduction in their thermal conductivity. However, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds remains unclear. In this study, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds with practical compositions has been investigated. Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 was prepared by the vertical Bridgman method. The electrochemical properties at room temperature were evaluated by cyclic voltammetry in a standard three-electrode cell. The working electrolyte was a naturally aerated 0.6 or 3.0 mass% NaCl solution. From the tendency for corrosion potential for all the samples, the corrosion sensitivity of ternary compounds was slightly higher than that of binary compounds. From the trend of current density, it was found that Bi0.5Sb1.5Te3 had a corrosion resistance intermediate between Bi2Te3 and Sb2Te3. On the other hand, corrosion resistance was affected despite a small amount of Se substitution, and the corrosion resistance of Bi2Te2.85Se0.15 was close to or lower than that of Bi2Se3. From the observation results of the corrosion products, the trends of morphology and composition of corrosion products for Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 were consistent with those of Sb2Te3 or Bi2Se3, respectively. From the results of x-ray photoelectron spectroscopy for the electrolyte after testing, the possibility that a

  2. The effects of Fe2O3 nanoparticles on MgB2 superconducting thin films

    International Nuclear Information System (INIS)

    Koparan, E.T.; Sidorenko, A.; Yanmaz, E.

    2013-01-01

    Full text: Since the discovery of superconductivity in binary MgB 2 compounds, extensive studies have been carried out because of its excellent properties for technological applications, such as high transition temperature (T c = 39 K), high upper critical field (H c2 ), high critical current density (J c ). Thin films are important for fundamental research as well as technological applications of any functional materials. Technological applications primarily depend on critical current density. The strong field dependence of J c for MgB 2 necessitates an enhancement in flux pinning performance in order to improve values in high magnetic fields. An effective way to improve the flux pinning is to introduce flux pinning centers into MgB 2 through a dopant having size comparable to the coherence length of MgB 2 . In this study, MgB 2 film with a thickness of about 600 nm was deposited on the MgO (100) single crystal substrate using a 'two-step' synthesis technique. Firstly, deposition of boron thin film was carried out by rf magnetron sputtering on MgO substrates and followed by a post deposition annealing at 850 degrees Celsius in magnesium vapour. In order to investigate the effect of Fe 2 O 3 nanoparticles on the structural and magnetic properties of films, MgB 2 films were coated with different concentrations of Fe 2 O 3 nanoparticles by a spin coating process. The effects of different concentrations of ferromagnetic Fe 2 O 3 nanoparticles on superconducting properties of obtained films were carried out by using structural (XRD, SEM, AFM), electrical (R-T) and magnetization (M-H, M-T and AC Susceptibility) measurements. It was calculated that anisotropic coefficient was about γ = 1.2 and coherence length of 5 nm for the uncoated film. As a result of coherence length, the appropriate diameters of Fe 2 O 3 nanoparticles were found to be 10 nm, indicating that these nanoparticles served as the pinning centers. Based on the data obtained from this study, it can be

  3. Hydrothermal synthesis of 4ZnO·B2O3·H2O:Ln3 + (Ln = Eu, Tb) phosphors: Morphology-tunable and luminescence properties

    Science.gov (United States)

    Cao, Shiwei; Jiao, Yang; Han, Weifang; Ge, Chunhua; Song, Bo; Wang, Jie; Zhang, Xiangdong

    2018-02-01

    4ZnO·B2O3·H2O:Ln3 + (Ln = Eu, Tb) phosphors with different morphologies have been successfully synthesized via one-step hydrothermal method through regulating the molar amount of Eu3 + and Tb3 +. Comprehensive scanning electron microscopy (SEM), X-ray diffraction (XRD) Fourier transform infrared spectrum (FT-IR) and inductively coupled plasma atomic emission spectrometer (ICP-AES) characterizations all confirm that obtained products are 4ZnO·B2O3·H2O:Ln3 + (Ln = Eu, Tb). The experimental results displayed that the morphology and photoluminescence of compounds is regularly changed with increased the molar amount of rare earth ions. For the Eu3 +-doped, Tb3 +-doped and Eu3 +/Tb3 + co-doped 4ZnO·B2O3·H2O phosphors of morphologies, the rod-like structures gradually changed to flower-like structures, fine wire-like structure and hybrid structure, respectively. To their photoluminescence, the Eu3 + shows a red emission (615 nm); the Tb3 + shows a green emission (545 nm); for the Eu3 +/Tb3 + co-doped 4ZnO·B2O3·H2O phosphors, a combination of blue (5d-4f of Eu2 +), green (5D4-7F5 of Tb3 +) and red (5D0-7F2 of Eu3 +) emissions emerges to achieve white emission. In addition, the energy transfer among Eu3 +, Eu2 + and Tb3 + ions was also discussed.

  4. Magnetism in ordered metallic perovskite compound GdPd{sub 3}B{sub x}C{sub 1-x}

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Abhishek [S.N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India)], E-mail: abhishek.phy@gmail.com; Mazumdar, Chandan [Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India)], E-mail: chandan.mazumdar@saha.ac.in; Ranganathan, R. [Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India); Dattagupta, S. [Indian Institute of Science Education and Research, Block-HC, Sector-III, Salt Lake, Kolkata 700106 (India)

    2009-08-15

    We report results of dc-magnetization, ac-susceptibility and magnetoresistance measurements on crystalline metallic-perovskite compounds GdPd{sub 3}B{sub x}C{sub 1-x} (x=0.25, 0.50, 0.75 and 1.00) and the parent cubic compound GdPd{sub 3}. The interest in these materials stems from the observation of negative temperature coefficient of resistance and negative thermal expansion in some of the members of this series. In the present study, we show that by substitution of non-magnetic elements, boron and carbon, the nature of the magnetic interaction can be varied from dominating ferromagnetic to antiferromagnetic and finally to a canted magnetic structure without altering the crystal symmetry of the compounds. The variation of magnetic interaction by modifying the lattice parameter resembles Ruderman-Kittel-Kasuya-Yosida (RKKY) oscillations.

  5. cis- and trans-2,3,3a,4,5,9b-Hexahydro-1H-benz[e]indoles: synthesis and evaluation of dopamine D2, and D3 receptor binding affinity

    DEFF Research Database (Denmark)

    Song, Xiaodong; Crider, Michael A.; Cruse, Sharon F.

    1999-01-01

    cis- and trans-2,3,3a,4,5,9b-hexahydro-1H-benz [e]indoles were synthesized as conformationally rigid analogues of 3-phenylpyrrolidine and evaluated for dopamine (DA) D2S and D3 receptor binding affinity. The tricyclic benz[e]indole nucleus was constructed by a previously reported reductive...... configuration. These novel ligands may be useful tools for gaining additional information about the DA D3 receptor. Copyright Elsevier, Paris.dopamine / D2S receptor / D3 receptor / cis- and trans-2,3,3a,4,5,9b-hexahydro-1H-benz[e]indoles / receptor binding affinity....... receptors was shown by compounds substituted with N-n-propyl or N-allyl groups. The cis-(+-)-N-allyl derivative 21e demonstrated a D2S/D3 selectivity of 290. Resolution of cis-(+-)-5 and trans-(+-)- 21c into individual enantiomers showed that in both series the more active isomer had 3aR absolute...

  6. Indolo[2,3-b]carbazoles with tunable ground states: How Clar's aromatic sextet determines the singlet biradical character

    KAUST Repository

    Luo, Ding

    2014-01-01

    Polycyclic hydrocarbons (PHs) with a singlet biradical ground state have recently attracted extensive interest in physical organic chemistry and materials science. Replacing the carbon radical center in the open-shell PHs with a more electronegative nitrogen atom is expected to result in the more stable aminyl radical. In this work, two kinetically blocked stable/persistent derivatives (1 and 2) of indolo[2,3-b]carbazole, an isoelectronic structure of the known indeno[2,1-b]fluorene, were synthesized and showed different ground states. Based on variable-temperature NMR/ESR measurements and density functional theory calculations, it was found that the indolo[2,3-b]carbazole derivative 1 is a persistent singlet biradical in the ground state with a moderate biradical character (y0 = 0.269) and a small singlet-triplet energy gap (ΔES-T ≅ -1.78 kcal mol-1), while the more extended dibenzo-indolo[2,3-b]carbazole 2 exhibits a quinoidal closed-shell ground state. The difference can be explained by considering the number of aromatic sextet rings gained from the closed-shell to the open-shell biradical resonance form, that is to say, two for compound 1 and one for compound 2, which determines their different biradical characters. The optical and electronic properties of 2 and the corresponding aromatic precursors were investigated by one-photon absorption, transient absorption and two-photon absorption (TPA) spectroscopies and electrochemistry. Amphoteric redox behaviour, a short excited lifetime and a moderate TPA cross section were observed for 2, which can be correlated to its antiaromaticity and small biradical character. Compound 2 showed high reactivity to protic solvents due to its extremely low-lying LUMO energy level. Unusual oxidative dimerization was also observed for the unblocked dihydro-indolo[2,3-b]carbazole precursors 6 and 11. Our studies shed light on the rational design of persistent aminyl biradicals with tunable properties in the future. This journal

  7. Magnetic properties of compounds Ba/sub 3/Fesub(2-x)Msub(x)UO/sub 9/ with M=Y, Sc, In and rare earth

    Energy Technology Data Exchange (ETDEWEB)

    Grenet, J C; Berthon, J [Paris-11 Univ., 91 - Orsay (France); Poix, P [Ecole Nationale Superieure de Chimie, 67 - Strasbourg (France)

    1979-01-01

    The compounds Ba/sub 3/Fesub(2-x)Msub(x)UO/sub 9/ crystallize in the perovskite type system. The magnetic behavior of these compounds is different when M/sup 3 +/ is dia- or paramagnetic. When M/sup 3 +/ is diamagnetic, the magnetic exchange interaction between A and B sublattices is strongly antiferromagnetic, the (UO/sub 6/)/sup 6 -/ clusters having a special effect. When M/sup 3 +/ is paramagnetic, the perovskite compounds have three magnetic sublattices. In the third one are placed rare earth ions M/sup 3 +/; in this case the A-B exchange interactions are antiferromagnetic but the interactions with the third sublattice are probably slightly ferromagnetic. This special feature and the fact that a temperature of compensation is missing differentiate these perovskites from the garnets.

  8. 2-Methyl-1-(3-methylphenylsulfonylnaphtho[2,1-b]furan

    Directory of Open Access Journals (Sweden)

    Hong Dae Choi

    2014-04-01

    Full Text Available In the title compound, C20H16O3S, the dihedral angle between the mean planes of the naphthofuran and 3-methylphenyl fragments is 88.56 (2°. In the crystal, molecules are linked via pairs of C—H...O hydrogen bonds, forming inversion dimers. These dimers are linked by π–π interactions between the furan rings of neighbouring molecules [centroid–centroid distance = 3.701 (2 Å] into supramolecular chains running along the a-axis direction.

  9. Benzoquinones and terphenyl compounds as phosphodiesterase-4B inhibitors from a fungus of the order Chaetothyriales (MSX 47445).

    Science.gov (United States)

    El-Elimat, Tamam; Figueroa, Mario; Raja, Huzefa A; Graf, Tyler N; Adcock, Audrey F; Kroll, David J; Day, Cynthia S; Wani, Mansukh C; Pearce, Cedric J; Oberlies, Nicholas H

    2013-03-22

    Three bioactive compounds were isolated from an organic extract of an ascomycete fungus of the order Chaetothyriales (MSX 47445) using bioactivity-directed fractionation as part of a search for anticancer leads from filamentous fungi. Of these, two were benzoquinones [betulinan A (1) and betulinan C (3)], and the third was a terphenyl compound, BTH-II0204-207:A (2). The structures were elucidated using a set of spectroscopic and spectrometric techniques; the structure of the new compound (3) was confirmed via single-crystal X-ray diffraction. Compounds 1-3 were evaluated for cytotoxicity against a human cancer cell panel, for antimicrobial activity against Staphylococcus aureus and Candida albicans, and for phosphodiesterase (PDE4B2) inhibitory activities. The putative binding mode of 1-3 with PDE4B2 was examined using a validated docking protocol, and the binding and enzyme inhibitory activities were correlated.

  10. Bitropic D3 Dopamine Receptor Selective Compounds as Potential Antipsychotics.

    Science.gov (United States)

    Luedtke, Robert R; Rangel-Barajas, Claudia; Malik, Mahinder; Reichert, David E; Mach, R H

    2015-01-01

    Neuropsychiatric disorders represent a substantial social and health care issue. The National Institutes of Health estimates that greater than 2 million adults suffer from neuropsychiatric disorders in the USA. These individuals experience symptoms that can include auditory hallucinations, delusions, unrealistic beliefs and cognitive dysfunction. Although antipsychotic medications are available, suboptimal therapeutic responses are observed for approximately one-third of patients. Therefore, there is still a need to explore new pharmacotherapeutic strategies for the treatment of neuropsychiatric disorders. Many of the medications that are used clinically to treat neuropsychiatric disorders have a pharmacological profile that includes being an antagonist at D2-like (D2, D3 and D4) dopamine receptor subtypes. However, dopamine receptor subtypes are involved in a variety of neuronal circuits that include movement coordination, cognition, emotion, affect, memory and the regulation of prolactin. Consequently, antagonism at D2-like receptors can also contribute to some of the adverse side effects associated with the long-term use of antipsychotics including the a) adverse extrapyramidal symptoms associated with the use of typical antipsychotics and b) metabolic side effects (weight gain, hyperglycemia, increased risk of diabetes mellitus, dyslipidemia and gynecomastia) associated with atypical antipsychotic use. Preclinical studies suggest that D3 versus D2 dopamine receptor selective compounds might represent an alternative strategy for the treatment of the symptoms of schizophrenia. In this review we discuss a) how bitropic Nphenylpiperazine D3 dopamine receptor selective compounds have been developed by modification of the primary (orthosteric) and secondary (allosteric or modulatory) pharmacophores to optimize D3 receptor affinity and D2/D3 binding selectivity ratios and b) the functional selectivity of these compounds. Examples of how these compounds might be

  11. Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2.

    Science.gov (United States)

    Lu, Bo; Zhang, Xueying; Meng, Lingpeng; Zeng, Yanli

    2017-08-01

    Similar to σ-hole interactions, the π-hole interaction has attracted much attention in recent years. According to the positive electrostatic potentials above and below the surface of inorganic heterocyclic compounds S 2 N 2 and three SN 2 P 2 isomers (heterocyclic compounds 1-4), and the negative electrostatic potential outside the X atom of XH 3 (X = N, P, As), S 2 N 2 /SN 2 P 2 ⋯XH 3 (X = N, P, As) complexes were constructed and optimized at the MP2/aug-cc-pVTZ level. The X atom of XH 3 (X = N, P, As) is almost perpendicular to the ring of the heterocyclic compounds. The π-hole interaction energy becomes greater as the trend goes from 1⋯XH 3 to 4⋯XH 3 . These π-hole interactions are weak and belong to "closed-shell" noncovalent interactions. According to the energy decomposition analysis, of the three attractive terms, the dispersion energy contributes more than the electrostatic energy. The polarization effect also plays an important role in the formation of π-hole complexes, with the contrasting phenomena of decreasing electronic density in the π-hole region and increasing electric density outside the X atom of XH 3 (X = N, P, As). Graphical abstract Computed density difference plots for the complexes 3⋯NH 3 (a 1 ), 3⋯PH 3 (b 1 ), 3⋯AsH 3 (c 1 ) and electron density shifts for the complexes 3⋯NH 3 (a 2 ), 3⋯PH 3 (b 2 ),3⋯AsH 3 (c 2 ) on the 0.001 a.u. contour.

  12. Serial prenatal and postnatal MRI of dystroglycanopathy in a patient with familial B3GALNT2 mutation

    Energy Technology Data Exchange (ETDEWEB)

    Ho, Mai-Lan [Mayo Clinic, Department of Radiology, Rochester, MN (United States); Glenn, Orit A. [University of California, Department of Radiology, San Francisco, CA (United States); Sherr, Eliott H. [University of California, Department of Neurology, San Francisco, CA (United States); University of California, Department of Pediatrics, San Francisco, CA (United States); Strober, Jonathan B. [University of California, Department of Neurology, San Francisco, CA (United States)

    2017-06-15

    The dystroglycanopathies are a heterogeneous group of conditions, with mutations in B3GALNT2 described in association with congenital muscular dystrophy. The serial prenatal MRI findings in this disorder have not been well described. We present sequential prenatal and postnatal MRI findings in a boy with compound heterozygous mutations in B3GALNT2, as well as the MRI findings of his two siblings with similar mutations. These findings provide new insight into the molecular pathogenesis and neurodevelopment of congenital muscular dystrophy. (orig.)

  13. Serial prenatal and postnatal MRI of dystroglycanopathy in a patient with familial B3GALNT2 mutation

    International Nuclear Information System (INIS)

    Ho, Mai-Lan; Glenn, Orit A.; Sherr, Eliott H.; Strober, Jonathan B.

    2017-01-01

    The dystroglycanopathies are a heterogeneous group of conditions, with mutations in B3GALNT2 described in association with congenital muscular dystrophy. The serial prenatal MRI findings in this disorder have not been well described. We present sequential prenatal and postnatal MRI findings in a boy with compound heterozygous mutations in B3GALNT2, as well as the MRI findings of his two siblings with similar mutations. These findings provide new insight into the molecular pathogenesis and neurodevelopment of congenital muscular dystrophy. (orig.)

  14. Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound

    International Nuclear Information System (INIS)

    Caracelli, Ignez; Maganhi, Stella H.; Zukerman-Schpector, Julio; Sousa Madureira, Lucas; Stefani, Helio A.; Guadagnin, Rafael C.; Tiekink, Edward R.T.

    2016-01-01

    Some biologically active organotellurium compounds exhibit inhibitory potency against cathepsin B. In this study, an alkyl derivative, viz. [CH 3 (CH 2 ) 2 C(I)=C(H)](nBu)TeI 2 , 1, has been structurally characterised by X-ray crystallography and shown to be coordinated within a C 2 I 2 donor set. When the stereochemically active lone pair of electrons is taken into account, a distorted trigonal bipyramidal geometry results with the iodide atoms in axial positions. Both intra- and inter-molecular Te..I interactions are also noted. If all interactions are considered, the coordination geometry is based on a Ψ-pentagonal bipyramidal geometry. An unusual feature of the structure is the curving of the functionalised C 5 chain. This feature has been explored by DFT methods and shown to arise as a result of close C-H..I interactions. A docking study (cathepsin B) was performed to understand the inhibition mechanism and to compare the new results with previous observations. Notably, 1 has the same pose exhibited by analogous biologically active compounds with aryl groups. Thus, the present study suggests that (alkyl) 2 TeX 2 compounds should also be evaluated for biological activity.

  15. The relation of the broad band with the E2g phonon and superconductivity in the Mg(B1-xCx)2 compound

    International Nuclear Information System (INIS)

    Parisiades, P.; Lampakis, D.; Palles, D.; Liarokapis, E.; Karpinski, J.

    2007-01-01

    We have carried out an extensive micro-Raman study on Mg(B 1-x C x ) 2 single crystals, for carbon concentrations up to x=0.15. The E 2g symmetry broad band for pure MgB 2 at ∼600cm -1 disappears even for small doping levels (x=0.027) and two well-defined peaks in the high-energy side of this band play a major role in the Raman spectra of the substituted compounds. We propose that a two-mode behavior of the compound might be present, induced by the coupling of the observed phonons with the electronic bands

  16. Influence of B2O3 content on sintering behaviour and dielectric properties of La2O3-B2O3-CaO/Al2O3 glass-ceramic composites for LTCC applications

    Science.gov (United States)

    Wang, F. L.; Zhang, Y. W.; Chen, X. Y.; Mao, H. J.; Zhang, W. J.

    2018-01-01

    La2O3-B2O3-CaO glasses with different B2O3 content were synthesized by melting method to produce glass/ceramic composites in this work. XRD and DSC results revealed that the diminution of B2O3 content was beneficial to increase the crystallization tendency of glass and improve the quality of crystalline phase, while decreasing the effect of glass during sintering process as sintering aids. The choice of glass/ceramic mass ratio was also influenced by the B2O3 content of glass. Dense samples sintered at 875 ºC showed good dielectric properties which meet the requirement of LTCC applications: moderate dielectric constant (7.8-9.4) and low dielectric loss (2.0×10-3).

  17. Conventional and inverse magnetocaloric effect in Pr2CuSi3 and Gd2CuSi3 compounds

    International Nuclear Information System (INIS)

    Wang, Fang; Yuan, Feng-ying; Wang, Jin-zhi; Feng, Tang-fu; Hu, Guo-qi

    2014-01-01

    Highlights: • Two phase transitions in a narrow temperature range were observed and studied. • Both typical and inverse magnetocaloric effect were observed and discussed. • The inverse magnetocaloric effect was attributed to the spin-glass behavior. - Abstract: Magnetic properties and magnetocaloric effect (MCE) in Pr 2 CuSi 3 and Gd 2 CuSi 3 compounds were investigated systematically. Both Pr 2 CuSi 3 and Gd 2 CuSi 3 compounds experienced two phase transitions in a relatively narrow temperature range: first a paramagnet (PM)–ferromagnet (FM) second-order phase transition at 12 and 26 K and then a FM–spin glass (SG) transition at 6 K and 7.5 K, respectively. The magnetic entropy change (ΔS M ) was calculated based on Maxwell relation using the collected magnetization data. The maximum of ΔS M for Pr 2 CuSi 3 and Gd 2 CuSi 3 compounds was 7.6 and 5 J kg −1 K −1 , respectively, at the applied filed change of 0–5 T. The shape of the temperature dependence of ΔS M (ΔS M –T) curve was obviously different from that of the conventional magnetic materials undergoing only one typical phase transition. In the left half part of ΔS M –T curve, ΔS M is not very sensitive to the applied field and they tend to intersect with the decrease of temperature. Both typical conventional and inverse MCE behavior were observed in Gd 2 CuSi 3 , which would be originated from the two transition features at the low temperatures

  18. A Green Method for Synthesis of 7H-thiazolo[3,2-b][1,2, 4]-triazin-7-one Derivatives as AChE Inhibitors

    Directory of Open Access Journals (Sweden)

    Liu Sijie

    2015-01-01

    Full Text Available The authors study an efficient and green approach for the synthesis of 7H-thiazolo [3, 2-b][1,2,4]triazin-7-one derivatives as AChE inhibitors. The 7H-thiazolo[3,2-b][1,2,4]triazin-7-ones were designed by molecular docking, and readily prepared via a one-pot reaction in morpholine hydrosulfate ([Hnhm]HSO4 lonic liquid as the catalyst and solvent. The study of AChE inhibitory activity was carried out through using the Ellman colorimetric assay. The 7H-thiazolo[3,2-b][1,2,4]triazin-7-ones had been successfully synthesized by green catalyst. Most of the target compounds exhibited more than 50% inhibition at 10μM.

  19. Nd2(SeO3)2(SeO4) . 2H2O - a mixed-valence compound containing selenium in the oxidation states +IV and +VI

    International Nuclear Information System (INIS)

    Berdonosov, P.S.; Dityat'yev, O.A.; Dolgikh, V.A.; Schmidt, P.; Ruck, Michael; Lightfoot, P.

    2004-01-01

    Pale pink crystals of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O were synthesized under hydrothermal conditions from H 2 SeO 3 and Nd 2 O 3 at about 200 C. X-ray diffraction on powder and single-crystals revealed that the compound crystallizes with the monoclinic space group C 2/c (a = 12.276(1) A, b = 7.0783(5) A, c = 13.329(1) A, β = 104.276(7) ). The crystal structure of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O is an ordered variant of the corresponding erbium compound. Eight oxygen atoms coordinate the Nd III atom in the shape of a bi-capped trigonal prism. The oxygen atoms are part of pyramidal (Se IV O 3 ) 2- groups, (Se VI O 4 ) 2- tetrahedra and water molecules. The [NdO 8 ] polyhedra share edges to form chains oriented along [010]. The selenate ions link these chains into layers parallel to (001). The layers are interconnected by the selenite ions into a three-dimensional framework. The dehydration of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O starts at 260 C. The thermal decomposition into Nd 2 SeO 5 , SeO 2 and O 2 at 680 C is followed by further loss of SeO 2 leaving cubic Nd 2 O 3 . (Abstract Copyright [2004], Wiley Periodicals, Inc.) [de

  20. Synthesis and characterization of one- to three-dimensional compounds composed of paradodecatungstate-B cluster and transition metals as linkers

    International Nuclear Information System (INIS)

    Sun Chunyan; Liu Shuxia; Xie Linhua; Wang Chunling; Gao Bo; Zhang Chundan; Su Zhongmin

    2006-01-01

    Three new extended frameworks built from paratungstate and transition metals have been synthesized and characterized. In the compound Na 8 [{Cd (H 2 O) 2 }(H 2 W 12 O 42 )].32H 2 O (1), two neighboring paratungstate-B ions [H 2 W 12 O 42 ] 10- are linked by [Cd(H 2 O) 2 ] 2+ units, leading to the formation of infinite one-dimensional (1D) anion chain [{Cd(H 2 O) 2 }(H 2 W 12 O 42 )] n 8n- . The anion [{Co(H 2 O) 3 }{Co(H 2 O) 4 }(H 2 W 12 O 42 )] n 6n- of the compound Na 6 [{Co(H 2 O) 3 }{Co(H 2 O) 4 }(H 2 W 12 O 42 )].29H 2 O (2) shows a layer-like (2D) structure in which paratungstate-B units are linked by CoO 6 octahedra, while the anion [{Co(H 2 O) 3 } 3 (H 2 W 12 O 42 )] n 4n- of the compound (H 3 O + ) 3 [{Na(H 2 O) 4 }{Co(H 2 O) 4 } 3 (H 2 W 12 O 42 )].24.5H 2 O (3) is a three-dimensional (3D) anionic polymer that consists of paratungstate-B units linked by CoO 6 octahedra. Compound 3 can reversibly adsorb and desorb water molecules leading to the color reversibly change from pink to violet. The preliminary magnetic measurement and electrochemical properties of compounds are performed. The crystal structure of unexpected product Na 4 [NiW 6 O 24 H 6 ].13H 2 O (4) is described here for the rare report of crystal structure information on the Anderson-type polyoxotungstate which has nickel as a heteroatom. - Graphical abstract: Three new compounds with one- to three-dimensional extended frameworks built from [H 2 W 12 O 42 ] 10- anion and transition metals have been synthesized and characterized by elemental analyses, X-ray single-crystal analyses, magnetic measurement, XRPD, and cyclic voltammetry measurements. The cobalt containing compound exhibits interesting reversible sorption/desorption of water molecules

  1. Neutron scattering studies of the H2a-H2b and (H3-H4)2 histone complexes

    International Nuclear Information System (INIS)

    Carlson, R.D.

    1982-01-01

    Neutron scattering experiments have shown that both the (H3-H4) 2 and H2a-H2b histone complexes are quite asymmetric in solution. The (H3-H4) 2 tetramer is an oblate or flattened structure, with a radius of gyration almost as large as that of the core octamer. If the tetramer is primarily globular, it must have an axial ratio of about 1:5. It is more likely, however, that this asymmetry results in part from N-terminal arms that extend outward approximately within the major plane of the particle. If this is the case, less asymmetric models for the globular part of the tetramer, including a dislocated disk, can be made consistent with the scattering data. The H2a-H2b dimer, on the other hand, is an elongated structure. 48 references, 12 figures, 1 table

  2. The Use of 4-(3,4-Dichlorophenyl-4-Oxo-2-(4-Antipyrinyl-Butanoic Acid in the Preparation of Some New Heterocyclic Compounds With Expected Biological Activity

    Directory of Open Access Journals (Sweden)

    M. Shafik

    2003-03-01

    Full Text Available Reaction of 4-oxo-4-(3,4-dichlorophenyl-2-butenoic acid (1 with antipyrin (2 gave the corresponding butanoic acid 3. Reaction of 3 with hydrazines gave the pyridazinone derivatives 5a,b. Compounds 5a,b were used to prepare the corresponding dithio derivatives. Reaction of 5a with POCl3 unexpectedly gave the chloropyridazine derivative 7, which is used to prepare the corresponding thio derivative. The hitherto unknown reactions of this chloro derivative with 2-amino-3-carbethoxy-4,5-dimethylthiophene and 2-amino-3-carbethoxy tetrahydrobenzothiophene have now been described. The behaviour of the chloro derivative toward hydrazine hydrate, sodium azide and anthranilic acid was also studied. Some of the new compounds showed antimicrobial and antifungal activities .

  3. Observation of B+ -> J/psi 3 pi(+)2 pi(-) and B+ -> psi (2S)pi(+)pi(+)pi(-) decays

    OpenAIRE

    Aaij, R.; Adeva, B.; Adinolfi, M.; Ajaltouni, Z.; Akar, S.; Albrecht, J.; Alessio, F.; Alexander, M. H.; Ali, S.; Alkhazov, G.; Cartelle, P. Alvarez; Alves, A. A. Jr; Amato, S.; Amerio, S.; Amhis, Y.

    2017-01-01

    The decays B+-> J/psi 3 pi(+)2 pi(-) and B+ -> psi(2S)pi(+)pi(+)pi(-) are observed for the first time using a data sample corresponding to an integrated luminosity of 3.0 fb(-1), collected by the LHCb experiment in proton- proton collisions at the centre-of-mass energies of 7 and 8 TeV. The branching fractions relative to that of B+ -> psi(2S)K+ are measured to be B(B+-> J/psi 3 pi(+)2 pi(-))/B(B+ -> psi (2S)K+) = (1.88 +/- 0.17 +/- 0.09)x10(-2). B(B+ -> psi(2S)pi(+)pi(+)pi(-))/B(B+ -> psi (2...

  4. SEURAT-1 liver gold reference compounds: a mechanism-based review.

    Science.gov (United States)

    Jennings, Paul; Schwarz, Michael; Landesmann, Brigitte; Maggioni, Silvia; Goumenou, Marina; Bower, David; Leonard, Martin O; Wiseman, Jeffrey S

    2014-12-01

    There is an urgent need for the development of alternative methods to replace animal testing for the prediction of repeat dose chemical toxicity. To address this need, the European Commission and Cosmetics Europe have jointly funded a research program for 'Safety Evaluation Ultimately Replacing Animal Testing.' The goal of this program was the development of in vitro cellular systems and associated computational capabilities for the prediction of hepatic, cardiac, renal, neuronal, muscle, and skin toxicities. An essential component of this effort is the choice of appropriate reference compounds that can be used in the development and validation of assays. In this review, we focus on the selection of reference compounds for liver pathologies in the broad categories of cytotoxicity and lipid disorders. Mitochondrial impairment, oxidative stress, and apoptosis are considered under the category of cytotoxicity, while steatosis, cholestasis, and phospholipidosis are considered under the category of lipid dysregulation. We focused on four compound classes capable of initiating such events, i.e., chemically reactive compounds, compounds with specific cellular targets, compounds that modulate lipid regulatory networks, and compounds that disrupt the plasma membrane. We describe the molecular mechanisms of these compounds and the cellular response networks which they elicit. This information will be helpful to both improve our understanding of mode of action and help in the selection of appropriate mechanistic biomarkers, allowing us to progress the development of animal-free models with improved predictivity to the human situation.

  5. Crystal structure of 4-(4b,8a-dihydro-9H-pyrido[3,4-b]indol-1-yl-7-methyl-2H-chromen-2-one

    Directory of Open Access Journals (Sweden)

    S. Samundeeswari

    2017-01-01

    Full Text Available The title compound, C21H14N2O2, was prepared by Pictet–Spengler cyclization of tryptamine and 4-formyl coumarin. In the molecule, the dihedral angle between the mean planes of the coumarin and β-carboline ring systems is 63.8 (2°. In the crystal, molecules are linked via N—H...N hydrogen bonds, forming chains along the b-axis direction. Within the chains, there are a number of offset π–π interactions present [shortest intercentroid distance = 3.457 (2 Å].

  6. Preparation of poly (styrene)-b-poly (acrylic acid)/{gamma}-Fe{sub 2}O{sub 3} composites

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, L.D. [School of Materials Science and Engineering, Shandong Polytechnic University, Key Laboratory of Processing and Testing Technology of Glass Functional Ceramics of Shandong Province, Daxue Road, Western University Science Park, Jinan 250353 (China); Liu, W.L., E-mail: wlliu@sdu.edu.cn [School of Materials Science and Engineering, Shandong Polytechnic University, Key Laboratory of Processing and Testing Technology of Glass Functional Ceramics of Shandong Province, Daxue Road, Western University Science Park, Jinan 250353 (China); Xiao, C.L.; Yao, J.S.; Fan, Z.P.; Sun, X.L.; Zhang, X.; Wang, L. [School of Materials Science and Engineering, Shandong Polytechnic University, Key Laboratory of Processing and Testing Technology of Glass Functional Ceramics of Shandong Province, Daxue Road, Western University Science Park, Jinan 250353 (China); Wang, X.Q. [State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China)

    2011-12-15

    The use of a block copolymer, poly (styrene)-b-poly (acrylic acid) (PS-b-PAA) to prepare a magnetic nanocomposite was investigated. Poly (styrene)-poly (t-butyl acrylate) block copolymer, being synthesized by atom transfer radical polymerization, was hydrolyzed with hydrochloric acid for obtaining PS-b-PAA. The obtained PS-b-PAA was then compounded with the modified {gamma}-Fe{sub 2}O{sub 3}, and subsequently the magnetic nanocomposite was achieved. The products were characterized by {sup 1}H NMR, FTIR, gel permeation chromatography, thermogravimetric analysis, transmission electron microscopy and vibrating sample magnetometer. The results showed that the nanocomposites exhibited soft magnetism, with the mean diameter of 100 nm approximately. - Highlights: > Magnetic composites were prepared using {gamma}-Fe{sub 2}O{sub 3} and PS-b-PAA. > PS-b-PAA was synthesized by atom transfer radical polymerization. > The obtained composite exhibited soft magnetism.

  7. Magnetic ordering and spin-reorientation transitions in TbCo3B2

    International Nuclear Information System (INIS)

    Dubman, Moshe; Caspi, El'ad N.; Ettedgui, Hanania; Keller, Lukas; Melamud, Mordechai; Shaked, Hagai

    2005-01-01

    The magnetic structure of the compound TbCo 3 B 2 has been studied in the temperature range 1.5 K≤T≤300 K by means of neutron powder diffraction, magnetization, magnetic ac susceptibility, and heat capacity measurements. The compound is of hexagonal symmetry and is paramagnetic at 300 K, undergoes a magnetic Co-Co ordering transition at ∼170 K, and a second magnetic Tb-Tb ordering transition at ∼30 K. The latter induces a spin-reorientation transition, in which the magnetic axis rotates from the c axis toward the basal plane. Below this transition a symmetry decrease (γ magnetostriction) sets in, leading to an orthorhombic distortion of the crystal lattice. The crystal and magnetic structures and interactions and their evolution with temperature are discussed using a microscopic physical model

  8. Fused Heterocyclic Compounds as Potent Indoleamine-2,3-dioxygenase 1 Inhibitors.

    Science.gov (United States)

    Panda, Subhankar; Roy, Ashalata; Deka, Suman Jyoti; Trivedi, Vishal; Manna, Debasis

    2016-12-08

    Uncontrolled metabolism of l-tryptophan (l-Trp) in the immune system has been recognized as a critical cellular process in immune tolerance. Indoleamine 2,3-dioxygenase 1 (IDO1) enzyme plays an important role in the metabolism of a local l-Trp through the kynurenine pathway in the immune systems. In this regard, IDO1 has emerged as a therapeutic target for the treatment of diseases that are associated with immune suppression like chronic infections, cancer, and others. In this study, we synthesized a series of pyridopyrimidine, pyrazolopyranopyrimidine, and dipyrazolopyran derivatives. Further lead optimizations directed to the identification of potent compounds, 4j and 4l (IC 50 = 260 and 151 nM, respectively). These compounds also exhibited IDO1 inhibitory activities in the low nanomolar range in MDA-MB-231 cells with very low cytotoxicity. Stronger selectivity for the IDO1 enzyme (>300-fold) over tryptophan 2,3-dioxygenase (TDO) enzyme was also observed for these compounds. Hence, these fused heterocyclic compounds are attractive candidates for the advanced study of IDO1-dependent cellular function and immunotherapeutic applications.

  9. Raman spectroscopic study of structure and crystallisation behaviour of MoO3-La2O3-B2O3 and MoO3-ZnO-B2O3 glasses

    Science.gov (United States)

    Aleksandrov, L.; Komatsu, T.; Nagamine, K.; Oishi, K.

    2011-03-01

    In this study, we focus on the structure and crystallization behavior of MoO3-La2O3-B2O3 and MoO3-ZnO-B2O3 glasses. Glasses of both systems were prepared by a melt-quenching method. The thermal stability of the glasses was examined using differential thermal anaysis (DTA) measurements, and the crystalline phases formed by heat treatments were identified by X-ray diffraction (XRD) analysis. Raman scattering spectra at room temperature for the glasses and crystallized samples were measured with a laser microscope operated with an Ar+ (wavelength: 488 nm) laser. DTA measurements indicated that the thermal stability against crystallization of the glasses decreases drastically with increasing MoO3 content. XRD analysis confirmed that crystallization at 600°C for 3 h of glass with the nominal composition of 50MoO3-25La2O3-25B2O3 resulted in the formation of monoclinic LaMoBO6. Crystallization of 50ZnO-xMoO3-(50-x)B2O3 glasses formed triclinic α-ZnMoO4 as an initial crystalline phase. Moreover, for 30 mol% MoO3 glass, transmission electron microscopy observations showed the formation of α-ZnMoO4 nanocrystals with a diameter of ~ 5 nm. Raman bands at 860, 930 and 950 cm-1 suggested that the coordination state of Mo6+ ions in the glasses were mainly (MoO4)2- tetrahedral units. Therefore, MoO3-containing glasses have good potential for optical applications.

  10. B_2S_2O_9. A boron sulfate with phyllosilicate topology

    International Nuclear Information System (INIS)

    Logemann, Christian; Wickleder, Mathias S.

    2013-01-01

    The condensation of [BO_4] and [SO_4] tetrahedra in the first binary boron sulfate B_2S_2O_9, leads to a structure with typical layered phyllosilicate topology. The compound is obtained from the hydrolysis of B(OH)_3 and HSO_3Cl. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Structural study of Na2O-B2O3-SiO2 glasses from molecular simulations using a polarizable force field.

    Science.gov (United States)

    Pacaud, Fabien; Delaye, Jean-Marc; Charpentier, Thibault; Cormier, Laurent; Salanne, Mathieu

    2017-10-28

    Sodium borosilicate glasses Na 2 O-B 2 O 3 -SiO 2 (NBS) are complex systems from a structural point of view. Three main building units are present: tetrahedral SiO 4 and BO 4 (B IV ) and triangular BO 3 (B III ). One of the salient features of these compounds is the change of the B III /B IV ratio with the alkali concentration, which is very difficult to capture in force fields-based molecular dynamics simulations. In this work, we develop a polarizable force field that is able to reproduce the boron coordination and more generally the structure of several NBS systems in the glass and in the melt. The parameters of the potential are fitted from density functional theory calculations only, in contrast with the existing empirical potentials for NBS systems. This ensures a strong improvement on the transferability of the parameters from one composition to another. Using this new force field, the structure of NBS systems is validated against neutron diffraction and nuclear magnetic resonance experiments. A special focus is given to the distribution of B III /B IV with respect to the composition and the temperature.

  12. Galvanomagnetic properties of atomically disordered compounds YBa2Cu3O7

    International Nuclear Information System (INIS)

    Kar'kin, A.E.; Goshchitskij, B.N.

    2001-01-01

    To clarify the peculiarities of the metal-dielectric transition (MDT) in the HTSC type compounds one investigated into the galvanomagnetic properties of YBa 2 Cu 3 O 7 polycrystalline specimens irradiated by fast neutrons under 80 K temperature with F = 2x10 19 cm -2 fluence and subsequent to their exposure to the isochronal annealings within 150-390 K temperature range. It was determined that temperature dependences of R H Hall coefficient and of MR magnetic resistances of YBa 2 Cu 3 O 7 polycrystalline compounds disordered by fast neutrons retained the anomalous properties peculiar to the HTSC type disordered compounds in spite of the fact that conductivity was not a metallic one. This behavior is explained by the fact that in the disordered compounds there are two co-existing electron phases with conductivity as to the localized and the metallic states. Concentration of metallic phase is lower than threshold of passing, that is why, conductivity of this system is of dielectric type while R H and MR have temperature dependences similar to metallic phase that are renormalized by magnitude [ru

  13. Synthesis, structure, and electrical conductivity of A'[A(sub 2)B(sub 3)O(sub 10)] (A'=Rb, Cs A=Sr, Ba; B=Nb, Ta)

    International Nuclear Information System (INIS)

    Thangadurai, Venkataraman; Schmid-Beurmann, Peter; Weppner, Werner

    2001-01-01

    New members of Dion-Jacobson (D-J)-type layered perovskites of the general formula A'[A(sub 2)B(sub 3)O(sub 10)] (A'=Rb, Cs; A=Sr, Ba; B=Nb, Ta) were prepared by solid-state reactions between the metal oxides, nitrates, and carbonates under specific conditions. The crystal structures were determined using powder X-ray diffraction data in combination with Rietveld analysis. The c-axis lattice parameter increases as the size of the alkaline earth ion increases. Both Sr and Ba compounds crystallize in a tetragonal cell, while the corresponding Ca compounds crystallize in an orthorhombic cell. The electrical conductivity of the layered perovskites was determined using AC impedance analysis and DC methods. Among the compounds with the same alkali ion and different alkaline earth ions, the Ca compound exhibits a higher electrical conductivity than the corresponding Sr and Ba compounds. DC measurements reveal that the layered perovskites exhibit both ionic and electronic conduction

  14. Mild hydrothermal synthesis, crystal structure, spectroscopic and magnetic properties of the [MxIIM2.5-xIII(H2O)2(HPIIIO3)y(PVO4)2-yF] [M=Fe, x=2.08, y=1.58; M=Co, Ni, x=2.5, y=2] compounds

    International Nuclear Information System (INIS)

    Orive, Joseba; Mesa, Jose L.; Legarra, Estibaliz; Plazaola, Fernando; Arriortua, Maria I.; Rojo, Teofilo

    2009-01-01

    The [M x II M 2.5-x III (H 2 O) 2 (HP III O 3 ) y (P V O 4 ) 2-y F] [M=Fe (1), x=2.08, y=1.58; M=Co (2), x=2.5, y=2; Ni (3), x=2.5, y=2] compounds have been synthesized using mild hydrothermal conditions at 170 deg. C during five days. Single-crystals of (1) and (2), and polycrystalline sample of (3) were obtained. These isostructural compounds crystallize in the orthorhombic system, space group Aba2, with a=9.9598(2), b=18.8149(4) and c=8.5751(2) A for (1), a=9.9142(7), b=18.570(1) and c=8.4920(5) A for (2) and a=9.8038(2), b=18.2453(2) and c=8.4106(1) A for (3), with Z=8 in the three phases. An X-ray diffraction study reveals that the crystal structure is composed of a three-dimensional skeleton formed by [MO 5 F] and [MO 4 F 2 ] (M=Fe, Co and Ni) octahedra and [HPO 3 ] tetrahedra, partially substituted by [PO 4 ] tetrahedra in phase (1). The IR spectra show the vibrational modes of the water molecules and those of the (HPO 3 ) 2- tetrahedral oxoanions. The thermal study indicates that the limit of thermal stability of these phases is 195 deg. C for (1) and 315 deg. C for (2) and (3). The electronic absorption spectroscopy shows the characteristic bands of the Fe(II), Co(II) and Ni(II) high-spin cations in slightly distorted octahedral geometry. Magnetic measurements indicate the existence of global antiferromagnetic interactions between the metallic centers with a ferromagnetic transition in the three compounds at 28, 14 and 21 K for (1), (2) and (3), respectively. Compound (1) exhibits a hysteresis loop with remnant magnetization and coercive field values of 0.72 emu/mol and 880 Oe, respectively. - Abstract: Polyhedral view of the crystal structure of the [M x II M 2.5-x III (H 2 O) 2 (HP III O 3 ) y (P IV O 4 ) 2-y F] [M=Fe, x=2.08, y=1.58; M=Co, Ni, x=2.5, y=2] compounds showing the sheets along the [001] direction.

  15. Single crystals of the anisotropic Kagome staircase compounds Ni3V2O8 and Co3V2O8

    OpenAIRE

    Balakrishnan, G.; Petrenko, O. A.; Lees, M. R.; Paul, D. McK.

    2004-01-01

    Compounds with a Kagome type lattice are known to exhibit magnetic frustration. Large single crystals of two compounds Ni3V2O8 and Co3V2O8, which are variants of a Kagome net lattice, have been grown successfully by the floating zone technique using an optical image furnace. The single crystals are of high quality and exhibit intriguing magnetic properties.

  16. Structure elucidation of 3-[1-(6-methoxy-2-naphtyl)ethyl]-6-(2,4-dichlorophenyl)-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine, C23H18Cl2N4OS from synchrotron X-ray powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Gündoğdu, Gülsüm; Aytaç, Sevim Peri; Müller, Melanie; Tozkoparan, Birsen; Kaynak, Filiz Betül

    2017-12-01

    The 3-[1-(6-methoxy-2-naphtyl)ethyl]-6-(2,4-dichlorophenyl)-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine, C23H18Cl2N4OS compound was synthesized, as a member of the family of novel potential anticancer agents. The structure of the title compound was characterized by IR,1H-NMR, mass spectroscopy, and elemental analysis, previously. In this study, the crystal structure of this compound has been determined from synchrotron X-ray powder diffraction data. The crystal structure was solved by simulated annealing and the final structure was achieved by Rietveld refinement method using soft restrains on all interatomic bond lengths and angles. This compound crystallizes in space groupP21,Z= 2, with the unit-cell parametersa= 15.55645(11) Å,b= 8.61693(6) Å,c= 8.56702(6) Å,β= 104.3270(4)°, andV= 1112.68(1) Å3. In the crystal structure, strong C-H∙∙∙πand weak intermolecular hydrogen-bonding interactions link the molecules into a three-dimensional network. The molecules are in a head-to-head arrangement in the unit cell.

  17. Method of preparing radioligand (2,3-3H)aflatoxin-B2

    International Nuclear Information System (INIS)

    Veres, K.

    1984-01-01

    Tritium gas is used to act on non-radioactive aflatoxin-B 1 . Synthesis takes place in the presence of a Pt ar Pd catalyst in organic solvent at neutral pH and a temperature of 20 to 30 degC. The obtained product is cleaned chromatographically. Using 50% tritium gas it is possible to obtain a preparation of high specific activity of at least 103.6x10 10 s -1 .mmol -1 which is used for the radioimmunoassay of aflatoxins. An example is given of the preparation of (2,3- 3 H) aflatoxin-B 2 . (E.S.)

  18. Methanesulfonates of high-valent metals. Syntheses and structural features of MoO_2(CH_3SO_3)_2, UO_2(CH_3SO_3)_2, ReO_3(CH_3SO_3), VO(CH_3SO_3)_2, and V_2O_3(CH_3SO_3)_4 and their thermal decomposition under N_2 and O_2 atmosphere

    International Nuclear Information System (INIS)

    Betke, Ulf; Neuschulz, Kai; Wickleder, Mathias S.

    2011-01-01

    Oxide methanesulfonates of Mo, U, Re, and V have been prepared by reaction of MoO_3, UO_2(CH_3COO)_2.2 H_2O, Re_2O_7(H_2O)_2, and V_2O_5 with CH_3SO_3H or mixtures thereof with its anhydride. These compounds are the first examples of solvent-free oxide methanesulfonates of these elements. MoO_2(CH_3SO_3)_2 (Pbca, a=1487.05(4), b=752.55(2), c=1549.61(5) pm, V=1.73414(9) nm"3, Z=8) contains [MoO_2] moieties connected by [CH_3SO_3] ions to form layers parallel to (100). UO_2(CH_3SO_3)_2 (P2_1/c, a=1320.4(1), b=1014.41(6), c=1533.7(1) pm, β=112.80(1) "c"i"r"c"l"e, V=1.8937(3) nm"3, Z=8) consists of linear UO_2"2"+ ions coordinated by five [CH_3SO_3] ions, forming a layer structure. VO(CH_3SO_3)_2 (P2_1/c, a=1136.5(1), b=869.87(7), c=915.5(1) pm, β=113.66(1) "c"i"r"c"l"e, V=0.8290(2) nm"3, Z=4) contains [VO] units connected by methanesulfonate anions to form corrugated layers parallel to (100). In ReO_3(CH_3SO_3) (P anti 1, a=574.0(1), b=1279.6(3), c=1641.9(3) pm, α=102.08(2), β=96.11(2), γ=99.04(2) "c"i"r"c"l"e, V=1.1523(4) nm"3, Z=8) a chain structure exhibiting infinite O-[ReO_2]-O-[ReO_2]-O chains is formed. Each [ReO_2]-O-[ReO_2] unit is coordinated by two bidentate [CH_3SO_3] ions. V_2O_3(CH_3SO_3)_4 (I2/a, a=1645.2(3), b=583.1(1), c=1670.2(3) pm, β=102.58(3), V=1.5637(5) pm"3, Z=4) adopts a chain structure, too, but contains discrete [VO]-O-[VO] moieties, each coordinated by two bidentate [CH_3SO_3] ligands. Additional methanesulfonate ions connect the [V_2O_3] groups along [001]. Thermal decomposition of the compounds was monitored under N_2 and O_2 atmosphere by thermogravimetric/differential thermal analysis and XRD measurements. Under N_2 the decomposition proceeds with reduction of the metal leading to the oxides MoO_2, U_3O_7, V_4O_7, and VO_2; for MoO_2(CH_3SO_3)_2, a small amount of MoS_2 is formed. If the thermal decomposition is carried out in a atmosphere of O_2 the oxides MoO_3 and V_2O_5 are formed. (Copyright copyright 2011 WILEY-VCH Verlag

  19. Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound

    Energy Technology Data Exchange (ETDEWEB)

    Caracelli, Ignez; Maganhi, Stella H. [Univ. Federal de Sao Carlos (Brazil). BioMat; Zukerman-Schpector, Julio; Sousa Madureira, Lucas [Univ. Federal de Sao Carlos (Brazil). Lab. de Cristalografia, Estereodinamica e Modelagem Molecular; Stefani, Helio A. [Sao Paulo Univ. (Brazil). Dept. de Farmacia; Guadagnin, Rafael C. [Univ. Federal de Sao Paulo, Diadema (Brazil). Inst. e Ciencias Mabientais, Quimicas e Farmaceuticas; Tiekink, Edward R.T. [Sunway Univ., Selangor Darul Ehsan (Malaysia). Centre for Crystalline Materials

    2016-08-01

    Some biologically active organotellurium compounds exhibit inhibitory potency against cathepsin B. In this study, an alkyl derivative, viz. [CH{sub 3}(CH{sub 2}){sub 2}C(I)=C(H)](nBu)TeI{sub 2}, 1, has been structurally characterised by X-ray crystallography and shown to be coordinated within a C{sub 2}I{sub 2} donor set. When the stereochemically active lone pair of electrons is taken into account, a distorted trigonal bipyramidal geometry results with the iodide atoms in axial positions. Both intra- and inter-molecular Te..I interactions are also noted. If all interactions are considered, the coordination geometry is based on a Ψ-pentagonal bipyramidal geometry. An unusual feature of the structure is the curving of the functionalised C{sub 5} chain. This feature has been explored by DFT methods and shown to arise as a result of close C-H..I interactions. A docking study (cathepsin B) was performed to understand the inhibition mechanism and to compare the new results with previous observations. Notably, 1 has the same pose exhibited by analogous biologically active compounds with aryl groups. Thus, the present study suggests that (alkyl){sub 2}TeX{sub 2} compounds should also be evaluated for biological activity.

  20. Combustion synthesis of AlB2-Al2O3 composite powders with AlB2 nanowire structures

    Science.gov (United States)

    Yang, Pan; Xiao, Guoqing; Ding, Donghai; Ren, Yun; Yang, Shoulei; Lv, Lihua; Hou, Xing

    2018-05-01

    Using of Al and B2O3 powders as starting materials, and Mg-Al alloy as additives, AlB2-Al2O3 composite powders with AlB2 nanowire structures were successfully fabricated via combustion synthesis method in Ar atmosphere at a pressure of 1.5 MPa. The effect of different amount of Mg-Al alloy on the phase compositions and morphology of the combustion products was investigated. The results revealed that AlB2 and Al2O3 increased, whereas Al decreased with the content of Mg-Al alloy increasing. The impurities MgAl2O4 and AlB12 would exist in the sample with adding of 18 wt% Mg-Al alloy. Interestingly, FESEM/TEM/EDS results showed that AlB2 nanowires were observed in the products when the content of Mg-Al alloy is 6 wt% and 12 wt%. The more AlB2 nanowires can be found as the content of Mg-Al alloy increased. And the yield of AlB2 nanowires with the diameter of about 200 nanometers (nm) and the length up to several tens of micrometers (μm) in the combustion product is highest when the content of Mg-Al alloy is 12 wt%. The vapor, such as Mg-Al (g), B2O2 (g), AlO (g) and Al2O (g), produced during the process of combustion synthesis, reacted with each other to yield AlB2 nanowires by vapor-solid (VS) mechanism and the corresponding model was also proposed.

  1. [Chloroquine analogues from benzofuro- and benzothieno[3,2-b]-4-pyridone-2-carboxylic acid esters].

    Science.gov (United States)

    Gölitzer, K; Meyer, H; Jomaa, H; Wiesner, J

    2004-08-01

    The amides 7 were synthesized from the annulated methyl 4-pyridone-2-carboxylates 4 via the carboxylic acids 5 and their acid chlorides by reacting with the novaldiamine base 6. The alcohol 8b, obtained from DIBAH reduction of the ester 4b, was transformed to the chloromethyl derivative 9 which reacted with 6 and 18-crown-6 leading to the 2-novaldiaminomethyl-4-pyridone 10. Compound 10 was obtained with higher yield from DIBAH reduction of the amide 7b. The substances 7 and 10 were inactive when tested against the chloroquine resistant Plasmodium falciparum strain Dd2.

  2. Mixed valent perovskites Ba/sub 3/B/sup 3 +/Ru/sub 2/sup(4. 5+)O/sub 9/. Catalytic activity of perovskite oxides with noble metals

    Energy Technology Data Exchange (ETDEWEB)

    Treiber, U; Kemmler-Sack, S; Ehmann, A; Schaller, H U; Duerrschmidt, E; Thumm, I; Bader, H [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

    1981-10-01

    The black compounds Ba/sub 3/B/sup 3 +/Ru/sub 2/O/sub 9/ crystallize with B/sup 3 +/ = La, Nd, Sm, Eu, Gd, Dy, Ho, Er, Tm, Yb, and Y in a hexagonal BaTiO/sub 3/ structure (6L, sequence (hcc)/sub 2/) with an ordered distribution (1:2 order) of B/sup 3 +/ and ruthenium (BO/sub 6/ single octahedra; Ru/sub 2/O/sub 9/ double groups). The mean oxidation state of ruthenium is about +4.5. The properties are compared with those of other isotypic stacking polytypes Ba/sub 3/B/sup 3 +/M/sub 2/sup(4.5)O/sub 9/ (M/sub 2/ = IrRu, Ir/sub 2/, PtRu) and Ba/sub 3/B/sup 2 +/M/sub 2//sup 5 +/O/sub 9/ (M = Ru, Ir). The results of activity tests concerning the efficiency of perovskite oxides with noble metals in respect of the oxidation of CO or CHsub(x) and the reduction of NOsub(x) are reported.

  3. (Pt1-xCux)3Cu2B and Pt9Cu3B5, the first examples of copper platinum borides. Observation of superconductivity in a novel boron filled β-Mn-type compound

    Science.gov (United States)

    Salamakha, Leonid P.; Sologub, Oksana; Stöger, Berthold; Michor, Herwig; Bauer, Ernst; Rogl, Peter F.

    2015-09-01

    New ternary copper platinum borides have been synthesized by arc melting of pure elements followed by annealing at 600 °C. The structures have been studied by X-ray single crystal and powder diffraction. (Pt1-xCux)3Cu2B (x=0.33) forms a B-filled β-Mn-type structure (space group P4132; a=0.6671(1) nm). Cu atoms are distributed preferentially on the 8c atom sites, whereas the 12d site is randomly occupied by Pt and Cu atoms (0.670(4) Pt±0.330(4) Cu). Boron is located in octahedral voids of the parent β-Mn-type structure. Pt9Cu3B5 (space group P-62m; a=0.9048(3) nm, c=0.2908(1) nm) adopts the Pt9Zn3B5-δ-type structure. It has a columnar architecture along the short translation vector exhibiting three kinds of [Pt6] trigonal prism columns (boron filled, boron semi-filled and empty) and Pt channels with a pentagonal cross section filled with Cu atoms. The striking structural feature is a [Pt6] cluster in form of an empty trigonal prism at the origin of the unit cell, which is surrounded by coupled [BPt6] and [Pt6] trigonal prisms, rotated perpendicularly to the central one. There is no B-B contact as well as Cu-B contact in the structure. The relationships of Pt9Cu3B5 structure with the structure of Ti1+xOs2-xRuB2 as well as with the structure families of metal sulfides and aluminides have been elucidated. (Pt1-xCux)3Cu2B (x=0.3) (B-filled β-Mn-type structure) is a bulk superconductor with a transition temperature of about 2.06 K and an upper critical field μ0HC2(0)WHH of 1.2 T, whereas no superconducting transition has been observed up to 0.3 K in Pt9Cu3B5 (Pt9Zn3B5-δ-type structure) from electrical resistivity measurements.

  4. Morita-Baylis-Hillman Route to Dimethyl 2,3-Dihydrobenzo[b]oxepine-2,4- dicarboxylates and Methyl 2-(2-Carbomethoxybenzo[b]furan-3-yl)propanoates from Salicylaldehydes

    International Nuclear Information System (INIS)

    Ahn, Sang Hyun; Jang, Seung Soon; Kim, Young Keun; Lee, Kee Jung

    2012-01-01

    A new synthetic method for dimethyl 2,3-dihydrobenzo[b]oxepine-2,4-dicarboxylates and methyl 2-(2- carbomethoxybenzo[b]furan-3-yl)propanoates by an intramolecular conjugate displacement reaction or an S N 2 reaction of acetates of Morita-Baylis-Hillman adducts of methyl (2-formylphenoxy)acetates has been described

  5. 3-[2-(5H-Indolo[2,3-b]quinoxalin-5-ylethyl]-1,3-oxazolidin-2-one

    Directory of Open Access Journals (Sweden)

    Abdussalam Alsubari

    2010-09-01

    Full Text Available The title compound, C19H16N4O2, has an almost planar fused N-heterocyclic system (r.m.s. deviation = 0.031 Å and an almost planar five-membered 1,3-oxazolidine ring (r.m.s. deviation = 0.015 Å at the ends of an ethylene chain [N—C—C—N torsion angle = −65.6 (2°]. The ring systems are inclined at 38.1 (1° to one another.

  6. Convenient synthesis of 2,2-Dimethyl-3,4-dihydro-2 H-pyrano[2,3- b]quinolines

    Digital Repository Service at National Institute of Oceanography (India)

    Parsekar, S.B.; Amonkar, C.P.; Parameswaran, P.S.; Tilve, S.G.

    A convenient general synthesis of 2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]quinolines using the Wittig reaction is described. The o-nitrobenzaldehydes (1a-d) on reaction with phosphorane 2 provided (E)-ethyl-a-(2,2-dimethylprop-2-ene)-2...

  7. Neutron scattering studies of the H2a-H2b and (H3-H4)/sub 2/ histone complexes

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, R.D.

    1982-01-01

    Neutron scattering experiments have shown that both the (H3-H4)/sub 2/ and H2a-H2b histone complexes are quite asymmetric in solution. The (H3-H4)/sub 2/ tetramer is an oblate or flattened structure, with a radius of gyration almost as large as that of the core octamer. If the tetramer is primarily globular, it must have an axial ratio of about 1:5. It is more likely, however, that this asymmetry results in part from N-terminal arms that extend outward approximately within the major plane of the particle. If this is the case, less asymmetric models for the globular part of the tetramer, including a dislocated disk, can be made consistent with the scattering data. The H2a-H2b dimer, on the other hand, is an elongated structure. 48 references, 12 figures, 1 table.

  8. Morita-Baylis-Hillman Route to Dimethyl 2,3-Dihydrobenzo[b]oxepine-2,4- dicarboxylates and Methyl 2-(2-Carbomethoxybenzo[b]furan-3-yl)propanoates from Salicylaldehydes

    Energy Technology Data Exchange (ETDEWEB)

    Ahn, Sang Hyun; Jang, Seung Soon; Kim, Young Keun; Lee, Kee Jung [Hanyang University, Seoul (Korea, Republic of)

    2012-01-15

    A new synthetic method for dimethyl 2,3-dihydrobenzo[b]oxepine-2,4-dicarboxylates and methyl 2-(2- carbomethoxybenzo[b]furan-3-yl)propanoates by an intramolecular conjugate displacement reaction or an S{sub N}2 reaction of acetates of Morita-Baylis-Hillman adducts of methyl (2-formylphenoxy)acetates has been described.

  9. Structure of the Francisella response regulator QseB receiver domain, and characterization of QseB inhibition by antibiofilm 2-aminoimidazole-based compounds: Inhibition of response regulator QseB by antibiofilm compounds

    Energy Technology Data Exchange (ETDEWEB)

    Milton, Morgan E.; Allen, C. Leigh; Feldmann, Erik A.; Bobay, Benjamin G.; Jung, David K.; Stephens, Matthew D.; Melander, Roberta J.; Theisen, Kelly E.; Zeng, Daina; Thompson, Richele J.; Melander, Christian; Cavanagh, John (NCSU)

    2017-08-16

    With antibiotic resistance increasing at alarming rates, targets for new antimicrobial therapies must be identified. A particularly promising target is the bacterial two-component system. Two-component systems allow bacteria to detect, evaluate and protect themselves against changes in the environment, such as exposure to antibiotics and also to trigger production of virulence factors. Drugs that target the response regulator portion of two-component systems represent a potent new approach so far unexploited. Here, we focus efforts on the highly virulent bacterium Francisella tularensis tularensis. Francisella contains only three response regulators, making it an ideal system to study. In this study, we initially present the structure of the N-terminal domain of QseB, the response regulator responsible for biofilm formation. Subsequently, using binding assays, computational docking and cellular studies, we show that QseB interacts with2-aminoimidazole based compounds that impede its function. This information will assist in tailoring compounds to act as adjuvants that will enhance the effect of antibiotics.

  10. Natural releases from contaminated groundwater, Example Reference Biosphere 2B

    Energy Technology Data Exchange (ETDEWEB)

    Simon, I. [CIEMAT/PIRA, Avda Complutense 22, 28040 Madrid (Spain)]. E-mail: isc@csn.es; Naito, M. [Nuclear Waste Management Organization of Japan (NUMO), 4-1-23 Shiba, Minato-ku, Tokyo, 108-0014 (Japan); Thorne, M.C. [Mike Thorne and Associates Limited, Abbotsleigh, Kebroyd Mount, Ripponden, Halifax, West Yorkshire HX6 3JA (United Kingdom); Walke, R. [Enviros QuantiSci, Building D5, Culham Science Centre, Culham, Oxfordshire OX14 3DB (United Kingdom)

    2005-07-01

    Safety assessment is a tool which, by means of an iterative procedure, allows the evaluation of the performance of a disposal system and its potential impact on human health and the environment. Radionuclides from a deep geological disposal facility may not reach the surface environment until many tens of thousands of years after closure of the facility. The BIOMASS Programme on BIOsphere Modelling and ASSessment developed Examples of 'Reference Biospheres' to illustrate the use of the methodology and to demonstrate how biosphere models can be developed and justified as being fit for purpose. The practical examples are also intended to be useful in their own right. The Example Reference Biosphere 2B presented here involves the consideration of alternative types of geosphere-biosphere interfaces and calculation of doses to members of hypothetical exposure groups arising from a wide range of exposure pathways within agricultural and semi-natural environments, but without allowing for evolution of the corresponding biosphere system. The example presented can be used as a generic analysis in some situations although it was developed around a relatively specific conceptual model. It should be a useful practical example, but the above numerical results are not intended to be understood as prescribed biosphere 'conversion factors'.

  11. Natural releases from contaminated groundwater, Example Reference Biosphere 2B

    International Nuclear Information System (INIS)

    Simon, I.; Naito, M.; Thorne, M.C.; Walke, R.

    2005-01-01

    Safety assessment is a tool which, by means of an iterative procedure, allows the evaluation of the performance of a disposal system and its potential impact on human health and the environment. Radionuclides from a deep geological disposal facility may not reach the surface environment until many tens of thousands of years after closure of the facility. The BIOMASS Programme on BIOsphere Modelling and ASSessment developed Examples of 'Reference Biospheres' to illustrate the use of the methodology and to demonstrate how biosphere models can be developed and justified as being fit for purpose. The practical examples are also intended to be useful in their own right. The Example Reference Biosphere 2B presented here involves the consideration of alternative types of geosphere-biosphere interfaces and calculation of doses to members of hypothetical exposure groups arising from a wide range of exposure pathways within agricultural and semi-natural environments, but without allowing for evolution of the corresponding biosphere system. The example presented can be used as a generic analysis in some situations although it was developed around a relatively specific conceptual model. It should be a useful practical example, but the above numerical results are not intended to be understood as prescribed biosphere 'conversion factors'

  12. Physical properties of layered homologous RE-B-C(N) compounds

    International Nuclear Information System (INIS)

    Mori, Takao; Zhang Fuxiang; Leithe-Jasper, Andreas

    2004-01-01

    Physical properties of a series of homologous RE-B-C(N) B 12 cluster compounds REB 17 CN, REB 22 C 2 N, and REB 28.5 C 4 (RE=Er,Ho) were investigated. The structures of the compounds are layer-like along the c-axis, with rare earth and B 6 octahedral layers separated by B 12 icosahedral and C-B-C chain layers whose number increases successively from two B 12 layers for the REB 17 CN compound to four for the REB 28.5 C 4 compound. The rare earth atoms are configured in two triangular flat layers which are stacked on top of one another in AB stacking where the nearest-neighbor rare earth directions are the three atoms forming a triangle in the adjacent layer. The series of homologous compounds exhibit a spin glass transition with T f shifting in correspondence with variations of the basal plane lattice constants, consistent with the magnetic interaction being effective in the basal planes. The isothermal remanent magnetization shows a stretched exponential decay I m (t)∝ exp[-Ct -(1-n) ]. Exponents determined for the different homologous compounds were scaled as a function of T r =T/T f and found to follow the empirical dependency determined for typical spin glasses. It is indicated that a mixture of disorder originating from the partial occupancy of the rare earth sites and frustration of interactions due to the unique configuration is responsible for the manifestation of spin glass transitions in these homologous systems

  13. Orientation distribution in Bi2Te3-based compound prepared by spark plasma sintering

    International Nuclear Information System (INIS)

    Kim, K.T.; Kim, Y.H.; Lim, C.H.; Cho, D.C.; Lee, Y.S.; Lee, C.H.

    2005-01-01

    P-type Bi 0.5 Sb 1.5 Te 3 compounds doped with 3wt.% Te were fabricated by spark plasma sintering after mixing large powders(P L ) and small powders(P S ). We could obtained the highest figure of merit(Z C ) of 2.89 x 10 -3 /K in sintered compound mixed to P L :P S =80:20. This resulted from the increase of orientation by large powders(P S ) and the reduce of pores by small powders. The figure of merit(Z C ) of the sintered compound using only small powders(P S ) showed lower value of 2.67 x 10 -3 /K compared with that of sintered compound mixed to P L :P S =80:20 due to the increase of electrical resistivity. (orig.)

  14. Thermoelectric properties of quaternary (Bi,Sb)2(Te,Se)3 compound

    International Nuclear Information System (INIS)

    Lu, Pengfei; Li, Yiluan; Wu, Chengjie; Yu, Zhongyuan; Cao, Huawei; Zhang, Xianlong; Cai, Ningning; Zhong, Xuxia; Wang, Shumin

    2014-01-01

    Highlights: • Sb and Se spin–orbit coupling play a key role in the band structure. • Substituted Bi/Sb and Te/Se have a limited impact on the transport coefficients. • n-Type doping will be preferred for quaternary (Bi,Sb) 2 (Te,Se) 3 compound. -- Abstract: The quaternary (Bi,Sb) 2 (Te,Se) 3 compounds are investigated using first-principles study and Boltzmann transport theory. The energy band structure and density of states are studied in detail. The electronic transport coefficients are then calculated as a function of chemical potential. The figure of merit ZT is obtained assuming a constant relaxation time and an averaged thermal conductivity. Our theoretical result agrees well with previous experimental data

  15. Experimental investigation of the auto-ignition characteristics of oxygenated reference fuel compounds

    Science.gov (United States)

    Walton, Stephen Michael

    The increased use of biofuels presents an opportunity to improve combustion performance while simultaneously reducing greenhouse gases and pollutant emissions. This work focused on improving the fundamental understanding of the auto-ignition chemistry of oxygenated reference fuel compounds. A systematic study of the effects of ester structure on ignition chemistry was performed using the University of Michigan Rapid Compression Facility. The ignition properties of the ester compounds were investigated over a broad range of pressures (P=5-20 atm) and temperatures (T=850-1150 K) which are directly relevant to advanced combustion engine strategies. Ignition delay times for five esters were determined using the RCF. The esters were selected to systematically consider the chemical structure of the compounds. Three esters were saturated: methyl butanoate, butyl methanoate, and ethyl propanoate; and two were unsaturated: methyl crotonate and methyl trans-3-hexenoate. The unsaturated esters were more reactive than their saturated counterparts, with the largest unsaturated ester, methyl trans-3-hexenoate having the highest reactivity. Two isomers of the saturated esters, butyl methanoate and ethyl propanoate, were more reactive than the isomer methyl butanoate. The results are explained if we assume that butyl methanoate and ethyl propanoate form intermediate ring structures which decompose more rapidly than esters such as methyl butanoate, which do not form ring structures. Modeling studies of the reaction chemistry were conducted for methyl butanoate and ethyl propanoate, for which detailed mechanisms were available in the literature. The new experimental data indicated that literature rate coefficients for some of the methyl butanoate/HO2 reactions were too fast. Modifying these within the theoretical uncertainties for the reaction rates, led to excellent agreement between the model predictions and the experimental data. Comparison of the modeling results with the

  16. Crystal and electronic structure of (N-CH3-2,2'-bipyridinium)(dodecahydro-dicarba-nido-undecaborate)

    International Nuclear Information System (INIS)

    Il'inchik, E.A.; Polyanskaya, T.M.; Volkov, V.V.

    2007-01-01

    The compound (N-CH 3 -2,2'-bipyridinium)(dodecahydro-dicarba-nido-undecaborate) is synthesized, and its structure is determined. The compound is characterized by IR, 11 B, 14 N NMR and X-ray photoelectron spectroscopy methods. Crystallographic data are: C 13 H 23 B 9 N 2 , M=304.62, monoclinic lattice, space group P2 1 /c, a=11.840(4), b=10.051(3), c=15.573(6) A, β=102.43(3) Deg, V=1809.8(10) A 3 , Z=4, d cal =1.118 g/cm 3 , R=0.0607 [ru

  17. Two generators to produce SI-traceable reference gas mixtures for reactive compounds at atmospheric levels

    Science.gov (United States)

    Pascale, C.; Guillevic, M.; Ackermann, A.; Leuenberger, D.; Niederhauser, B.

    2017-12-01

    To answer the needs of air quality and climate monitoring networks, two new gas generators were developed and manufactured at METAS in order to dynamically generate SI-traceable reference gas mixtures for reactive compounds at atmospheric concentrations. The technical features of the transportable generators allow for the realization of such gas standards for reactive compounds (e.g. NO2, volatile organic compounds) in the nmol · mol-1 range (ReGaS2), and fluorinated gases in the pmol ṡ mol-1 range (ReGaS3). The generation method is based on permeation and dynamic dilution. The transportable generators have multiple individual permeation chambers allowing for the generation of mixtures containing up to five different compounds. This mixture is then diluted using mass flow controllers, thus making the production process adaptable to generate the required amount of substance fraction. All parts of ReGaS2 in contact with the gas mixture are coated to reduce adsorption/desorption processes. Each input parameter required to calculate the generated amount of substance fraction is calibrated with SI-primary standards. The stability and reproducibility of the generated amount of substance fractions were tested with NO2 for ReGaS2 and HFC-125 for ReGaS3. They demonstrate stability over 1-4 d better than 0.4% and 0.8%, respectively, and reproducibility better than 0.7% and 1%, respectively. Finally, the relative expanded uncertainty of the generated amount of substance fraction is smaller than 3% with the major contributions coming from the uncertainty of the permeation rate and/or of the purity of the matrix gas. These relative expanded uncertainties meet then the needs of the data quality objectives fixed by the World Meteorological Organization.

  18. Nb{sub 2}OsB{sub 2}, with a new twofold superstructure of the U{sub 3}Si{sub 2} type: Synthesis, crystal chemistry and chemical bonding

    Energy Technology Data Exchange (ETDEWEB)

    Mbarki, Mohammed; Touzani, Rachid St.; Fokwa, Boniface P.T., E-mail: boniface.fokwa@ac.rwth-aachen.de

    2013-07-15

    The new ternary metal-rich boride, Nb{sub 2}OsB{sub 2}, was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U{sub 3}Si{sub 2}-structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B{sub 2} dumbbells with B–B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculations (TB–LMTO–ASA), the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic Os–B, Nb–B and Nb–Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride. - Graphical abstract: Nb{sub 2}OsB{sub 2} is, to the best of our knowledge, the first fully characterized phase in the ternary Nb–Os–B system. It crystallizes (space group P4/mnc, 128) with a new twofold superstructure of the U{sub 3}Si{sub 2} structure type (space group P4/mbm, 127), and is therefore the first boride in this structure family crystallizing with a superstructure of the U{sub 3}Si{sub 2} structure type. We show that the distortions leading to this superstructure occurs mainly in the Nb-layer, which tries to accommodate the large osmium atoms. The consequence of this puckering is the building osmium dumbbells instead of chains along [001]. - Highlights: • First compound in the Nb–Os–B system. • New twofold superstructure of U{sub 3}Si{sub 2} structure type. • Puckering of Nb-layer responsible for superstructure occurrence. • Chemical bonding studied

  19. Synthesis, crystal structures, and optical properties of the π-π interacting pyrrolo[2,3-b]quinoxaline derivatives containing 2-thienyl substituent

    Science.gov (United States)

    Goszczycki, Piotr; Stadnicka, Katarzyna; Brela, Mateusz Z.; Grolik, Jarosław; Ostrowska, Katarzyna

    2017-10-01

    Three (E/Z)-diastereoisomers, based on pyrrolo[2,3-b]quinoxaline system as fluorophore and containing: 2-thienylmethyl (1), bis(2-thienylmethyl)-2-aminoethyl (3a), bis(2-thienylmethyl)-3-aminopropyl (3b) groups as substituents, were synthesized and characterized by X-ray structural analysis, PXRD, NMR, UV-Vis as well as fluorescence. These compounds are non-fluorescent in acetonitrile solution, however, they exhibit aggregation induced emission enhancement (AIEE) upon water addition and in solid state. X-ray structural analysis revealed that molecules with 2-thienylmethyl and bis(2-thienylmethyl)-2-aminoethyl groups form dimers and π-stacks through π-π interactions between anitiparallel oriented pyrroloquinoxaline cores with interplanar distances 3.45 Å and 3.20 Å, respectively. Conformation of bis(2-thienylmethyl)-3-aminopropyl group is imposed by incorporated DMSO-d6 solvent molecule and weak intermolecular S-π and CH-π interactions, that prevents π-π interaction between fluorophore cores. The correlation between crystal structure and fluorescent properties of synthesized molecules was discussed. The DFT calculations were performed to rationalize the differences between considered systems.

  20. Varioloid A, a new indolyl-6,10b-dihydro-5aH-[1]benzofuro[2,3-b]indole derivative from the marine alga-derived endophytic fungus Paecilomyces variotii EN-291.

    Science.gov (United States)

    Zhang, Peng; Li, Xiao-Ming; Mao, Xin-Xin; Mándi, Attila; Kurtán, Tibor; Wang, Bin-Gui

    2016-01-01

    A new indolyl-6,10b-dihydro-5a H -[1]benzofuro[2,3- b ]indole derivative, varioloid A ( 1 ), was isolated from the marine alga-derived endophytic fungus Paecilomyces variotii EN-291. Its structure was elucidated on the basis of extensive analysis of 1D and 2D NMR data and the absolute configuration was determined by time-dependent density functional theory-electronic circular dichroism (TDDFT-ECD) calculations. A similar compound, whose planar structure was previously described but the relative and absolute configurations and 13 C NMR data were not reported, was also identified and was tentatively named as varioloid B ( 2 ). Both compounds 1 and 2 exhibited cytotoxicity against A549, HCT116, and HepG2 cell lines, with IC 50 values ranging from 2.6 to 8.2 µg/mL.

  1. Metamagnetic behaviour of La1-xGdxFe12B6 compounds

    International Nuclear Information System (INIS)

    Li, Q.A.; Groot, C.H. de; Boer, F.R. de; Buschow, K.H.J.

    1997-01-01

    The magnetic properties of compounds of the type La 1-x Gd x Fe 12 B 6 have been studied in high magnetic fields at 4.2 K. LaFe 12 B 6 is a compound with Fe moments close to magnetic instability and values not larger than about 0.5 μ B . Substitution of Gd for part of the La and application of high magnetic fields enhance the Fe moments to values in excess of 2 μ B . The high-moment state in LaFe 12 B 6 is reached via a metamagnetic transition. This first-order transition is associated with an extremely large hysteresis of nearly 7 T at 4.2 K. (orig.)

  2. Molecular Structure of WlbB, a Bacterial N-Acetyltransferase Involved in the Biosynthesis of 2,3-Diacetamido-2,3-dideoxy-d-mannuronic Acid

    Energy Technology Data Exchange (ETDEWEB)

    Thoden, James B.; Holden, Hazel M. (UW)

    2010-09-08

    The pathogenic bacteria Pseudomonas aeruginosa and Bordetella pertussis contain in their outer membranes the rare sugar 2,3-diacetamido-2,3-dideoxy-D-mannuronic acid. Five enzymes are required for the biosynthesis of this sugar starting from UDP-N-acetylglucosamine. One of these, referred to as WlbB, is an N-acetyltransferase that converts UDP-2-acetamido-3-amino-2,3-dideoxy-D-glucuronic acid (UDP-GlcNAc3NA) to UDP-2,3-diacetamido-2,3-dideoxy-D-glucuronic acid (UDP-GlcNAc3NAcA). Here we report the three-dimensional structure of WlbB from Bordetella petrii. For this analysis, two ternary structures were determined to 1.43 {angstrom} resolution: one in which the protein was complexed with acetyl-CoA and UDP and the second in which the protein contained bound CoA and UDP-GlcNAc3NA. WlbB adopts a trimeric quaternary structure and belongs to the L{beta}H superfamily of N-acyltransferases. Each subunit contains 27 {beta}-strands, 23 of which form the canonical left-handed {beta}-helix. There are only two hydrogen bonds that occur between the protein and the GlcNAc3NA moiety, one between O{sup {delta}1} of Asn 84 and the sugar C-3{prime} amino group and the second between the backbone amide group of Arg 94 and the sugar C-5{prime} carboxylate. The sugar C-3{prime} amino group is ideally positioned in the active site to attack the si face of acetyl-CoA. Given that there are no protein side chains that can function as general bases within the GlcNAc3NA binding pocket, a reaction mechanism is proposed for WlbB whereby the sulfur of CoA ultimately functions as the proton acceptor required for catalysis.

  3. A novel rare earth zinc germanide, Y b{sub 2}Zn{sub 3}Ge{sub 3.1}; crystal structure and physical properties

    Energy Technology Data Exchange (ETDEWEB)

    Grytsiv, A [Institut fuer Physikalische Chemie, Universitaet Wien, Waehringerstrasse 42, A-1090 Vienna (Austria); Kaczorowski, D [W Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P-50-950 Wroclaw, PO Box 1410 (Poland); Rogl, P [Institut fuer Physikalische Chemie, Universitaet Wien, Waehringerstrasse 42, A-1090 Vienna (Austria); Tran, V [W Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P-50-950 Wroclaw, PO Box 1410 (Poland); Godart, C [CNRS-UPR209, ISCSA, 2-8 rue Henri Dunant, F94320 Thiais (France); Gofryk, K [W Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P-50-950 Wroclaw, PO Box 1410 (Poland); Giester, G [Institut fuer Mineralogie und Kristallographie, Universitaet Wien, Althanstrasse 14, A-1090 Vienna (Austria)

    2005-01-19

    A novel ternary structure type has been determined from single crystals of Y b{sub 2}Zn{sub 3}Ge{sub 3.1} grownfrom zinc flux solvent. Y b{sub 2}Zn{sub 3}Ge{sub 3.1} crystallizes in a novel monoclinic structure type (a = 1.5804(2) nm, b 0.429 70(1) nm, c = 1.1524(1) nm; {beta} = 126.14(1) deg.) with space group C 2/m,Z = 4. The large ytterbium atoms are at the centres of pentagonal pyramids formed by Zn/Ge atoms. Zinc atoms are centred in distorted triangular prisms and polyhedra around germanium atoms are related to octahedra. The void at the centre of the Zn octahedra is only partially (20%) filled by Ge atoms. There are two positions for Yb atoms in the unit cell, which contain ions with valency slightly higher than 2+, as evidenced by x-ray absorption spectroscopy and bulk magnetic measurements. The compound exhibits metallic-like electrical conductivity, and its Seebeck coefficient shows a temperature variation characteristic of metals, being, however, fairly enhanced, as expected for intermediate valence systems.

  4. Structural, electronic and magnetic properties of layered REB{sub 2}C compounds (RE=Dy, Tm, Lu)

    Energy Technology Data Exchange (ETDEWEB)

    Babizhetskyy, Volodymyr, E-mail: v.babizhetskyy@googlemail.com [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany); Department of Inorganic Chemistry, Ivan Franko National University of L' viv, Kyryla and Mefodiya Str. 6, UA-79005 Lviv (Ukraine); Simon, Arndt; Hoch, Constantin [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany); Hiebl, Kurt [Arbeitsgruppe Neue Materialien, Universitaet Wien, Waehringerstrasse 42, A-1090 Wien (Austria); Le Polles, Laurent [Sciences Chimiques de Rennes, UMR 6226 CNRS, Ecole Nationale Superieure de Chimie de Rennes, Universite de Rennes 1, Avenue du General Leclerc, F-35042 Rennes Cedex (France); Gautier, Regis, E-mail: rgautier@ensc-rennes.fr [Sciences Chimiques de Rennes, UMR 6226 CNRS, Ecole Nationale Superieure de Chimie de Rennes, Universite de Rennes 1, Avenue du General Leclerc, F-35042 Rennes Cedex (France); Halet, Jean-Francois, E-mail: halet@univ-rennes1.fr [Sciences Chimiques de Rennes, UMR 6226 CNRS, Ecole Nationale Superieure de Chimie de Rennes, Universite de Rennes 1, Avenue du General Leclerc, F-35042 Rennes Cedex (France)

    2012-07-15

    The crystal structure of LuB{sub 2}C has been determined from single crystal and powder X-ray diffraction data. It crystallizes in the orthorhombic space group Pbam (a=6.7429(1) A, b=6.7341(1) A, c=3.5890(1) A, Z=4, R1=0.024 (wR2=0.059) for 436 reflections with I{sub o}>2{sigma}(I{sub o})). The compounds REB{sub 2}C (RE=Y, Tb-Lu) are isotypic. The boron and carbon atoms form infinite, planar two-dimensional nets which alternate with sheets of rare-earth metal atoms. Inside the nonmetal atom nets, a coloring with fused B{sub 2}C{sub 2} rhombuses and B{sub 5}C{sub 2} heptagons is proposed, supported by NMR experiments and density functional theory calculations. The calculated density of states of LuB{sub 2}C indicates this compound to be metallic. The magnetic properties of the isotypic compound TmB{sub 2}C, has been measured in the temperature range 2 KB=7 T. The sample undergoes an antiferromagnetic (AFM) transition at T{sub N}=12 K, and at fields B>3 T a metamagnetic transition is encountered. The temperature dependence of the electrical resistivity proves the metallic character of the TmB{sub 2}C compound as well as the AFM ordering. - Graphical abstract: The crystal structure of LuB{sub 2}C has been determined from single crystal and powder X-ray diffraction data. It crystallizes in the orthorhombic space group Pbam. The compounds REB{sub 2}C (RE=Y, Tb-Lu) are isotypic. The boron and carbon atoms form infinite, planar two-dimensional nets which alternate with sheets of rare-earth metal atoms. Inside the nonmetal atom nets, a coloring with fused B{sub 2}C{sub 2} rhombuses and B{sub 5}C{sub 2} heptagons is proposed, supported by NMR experiments and density functional theory calculations. The magnetic properties of the isotypic compound TmB{sub 2}C, has been measured in the temperature range 2 KB=7 T. The sample undergoes an antiferromagnetic (AFM) transition at T{sub N}=12

  5. 6-(4-Bromophenyl-2-(4-fluorobenzylimidazo[2,1-b][1,3,4]thiadiazole

    Directory of Open Access Journals (Sweden)

    Afshan Banu

    2011-04-01

    Full Text Available In the title compound, C17H11BrFN3S, the imidazothiadiazole and bromophenyl rings are individually almost planar, with maximum deviations of 0.0215 (4 and 0.0044 (4 Å, respectively, and are inclined at an angle of 27.34 (3° with respect to each other. The dihedral angle between the mean planes of the fluorobenzyl and imidazothiadiazole rings is 79.54 (3°. The crystal structure is stabilized by intermolecular C—H...N interactions resulting in chains of molecules along the b axis.

  6. Luminescence and energy transfer of Tb3+-doped BaO-Gd2O3-Al2O3-B2O3-SiO2 glasses.

    Science.gov (United States)

    Zuo, Chenggang; Huang, Jinze; Liu, Shaoyou; Xiao, Anguo; Shen, Youming; Zhang, Xiangyang; Zhou, Zhihua; Zhu, Ligang

    2017-12-05

    Transparent Tb 3+ -doped BaO-Gd 2 O 3 -Al 2 O 3 -B 2 O 3 -SiO 2 glasses with the greater than 4g/cm 3 were prepared by high temperature melting method and its luminescent properties have been investigated by measured UV-vis transmission, excitation, emission and luminescence decay spectra. The transmission spectrum shows there are three weak absorption bands locate at about 312, 378 and 484nm in the glasses and it has good transmittance in the visible spectrum region. Intense green emission can be observed under UV excitation. The effective energy transfer from Gd 3+ ion to Tb 3+ ion could occur and sensitize the luminescence of Tb 3+ ion. The green emission intensity of Tb 3+ ion could change with the increasing SiO 2 /B 2 O 3 ratio in the borosilicate glass matrix. With the increasing concentration of Tb 3+ ion, 5 D 4 → 7 F J transitions could be enhanced through the cross relaxation between the two nearby Tb 3+ ions. Luminescence decay time of 2.12ms from 546nm emission is obtained. The results indicate that Tb 3+ -doped BaO-Gd 2 O 3 -Al 2 O 3 -B 2 O 3 -SiO 2 glasses would be potential scintillating material for applications in X-ray imaging. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Rate constants for the reactions of OH with HFC-134a (CF3CH2F) and HFC-134 (CHF2CHF2)

    Science.gov (United States)

    Demore, W. B.

    1993-01-01

    Measurements of rate constants for HFC-134 (CF2HCF2H) relative to CH3CCl3, HFC-125, and HFC-134a are reported. The measurements were made in a slow-flow, temperature controlled photochemical reactor, and were based on relative rates of disappearance of the parent compounds as measured by FTIR spectroscopy. Hydroxyl radicals were generated by 254-nm photolysis of O3 in the presence of water vapor. NASA/JPL rate constants for the reference compounds are used to derive temperature-dependent rate constants of both compounds. Rate constants obtained from the different reference compounds are in excellent agreement. The presently recommended rate constant for HFC-134a is about 25 percent too high.

  8. Nb2OsB2, with a new twofold superstructure of the U3Si2 type: Synthesis, crystal chemistry and chemical bonding

    Science.gov (United States)

    Mbarki, Mohammed; Touzani, Rachid St.; Fokwa, Boniface P. T.

    2013-07-01

    The new ternary metal-rich boride, Nb2OsB2, was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U3Si2-structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B2 dumbbells with B-B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculations (TB-LMTO-ASA), the homoatomic B-B interactions are optimized and very strong, but relatively strong heteroatomic Os-B, Nb-B and Nb-Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride.

  9. Studies on structure and covalence effects on hyperfine interactions of AFeO sub(2) and BFeS sub(2) compounds by Moessbauer spectroscopy (A= Na, Cu, Ag, B= K, Rb, Cs, Na)

    International Nuclear Information System (INIS)

    Taft, C.A.

    1975-01-01

    The compounds AFeO sub(2) and BFeS sub(2) (A = Na, Cu, Ag, B = K, Rb, Cs, Na) were investigated by Moessbauer spectroscopy. The spectra were registered at temperature range from 4.2 sup(0) to 300 sup(0)K and magnetic transitions were observed determining correspondent temperatures by variation of hyperfine field. The electric field gradient of these compounds and perovskite type compounds (Pb sub(1-x) - Ba sub(x)) Zr O sub(3) were calculated and experimental part were determined by perturbed angular correlation, taking in account the effects of covalence, crystal lattice parameters and dipolar contributions. (M.C.K.)

  10. Bi{sub 2}O{sub 3}–CuO–P{sub 2}O{sub 5} system: Two novel compounds built from the intergrowths oxocentered polycationic 1D-ribbons

    Energy Technology Data Exchange (ETDEWEB)

    Colmont, Marie, E-mail: marie.colmont@ensc-lille.fr [Universite Lille 1, Universite Lille Nord France, ENSCL, CNRS, UCCS, UMR 8181, F-59652 Villeneuve d' Ascq (France); Endara, Diana; Aliev, Almaz [Universite Lille 1, Universite Lille Nord France, ENSCL, CNRS, UCCS, UMR 8181, F-59652 Villeneuve d' Ascq (France); Terryn, Christine [Plateforme Imagerie Cellulaire et Tissulaire, 51 Rue Cognacq-Jay, 51100 Reims (France); Huvé, Marielle; Mentré, Olivier [Universite Lille 1, Universite Lille Nord France, ENSCL, CNRS, UCCS, UMR 8181, F-59652 Villeneuve d' Ascq (France)

    2013-07-15

    Single crystals of two novel bismuth copper oxyphosphates were grown from a unique melt. They have been structurally characterized by means of single crystal X-Ray Diffraction (XRD). Bi{sub 29.4}Cu{sub 9.29}O{sub 32}(PO{sub 4}){sub 16}Cu{sub 2.63} (1) is orthorhombic, space group Pca2{sub 1}, a=33.0549(2)A, b=11.6991(4)A and c=5.2902(2)A, R{sub 1}=0.059 and wR{sub 2}=0.061. Bi{sub 37.2}Cu{sub 18.8}O{sub 44}(PO{sub 4}){sub 24}Cu{sub 5} (2) is orthorhombic, space group Pna2{sub 1}, a=11.6010(3)A, b=47.4384(5)A and c=5.267(2)A, R{sub 1}=0.0940 and wR{sub 2}=0.0981. Both compounds are formed of similar 1D building units (BUs) organized into two different 3D regular intergrowths mediated by phosphate groups. Here, the so-called 1D-BUs are infinite ribbons formed by edge-sharing O(Bi,M){sub 4} tetrahedra with n=4 and n=3 tetrahedra-wide units. Both compounds were analyzed from the viewpoint of their relationship with the parent δ-Bi{sub 2}O{sub 3} fluorite-like structure, where phosphorus atoms substitutes for some Bi sites. A non-exhaustive review of the related structural types is given. We have checked by second harmonic generacy (SHG) microscopy that the two non-centrosymmetric structures (despite polar subunits) lead to SHG before the samples are irreversibly damaged. - Graphical abstract: This paper reports the crystal structure of two new bismuth oxophosphate compounds. Both are built on the association of n=3 and 4 building unit ribbons surrounded by isolated PO4 tetrahedra and tunnels hosting Cu{sup 2+} cations. They come in addition to the numerous Bi-based compounds already pointed out. Once more, this is the proof of the richness of this crystal system. - Highlights: • Two new bismuth oxophosphates were synthesized. • Crystal structure were solved thanks to single crystal X-Ray diffraction. • They show two different associations of n=3 and 4 ribbons built on [O,(Bi,M){sub 4}] tetrahedral sharing edges and surrounded by isolated PO4 groups. • SHG

  11. Synthesis and magnetic structure of the YbMn{sub 2}Sb{sub 2} compound

    Energy Technology Data Exchange (ETDEWEB)

    Morozkin, A.V. [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation)]. E-mail: morozkin@general.chem.msu.ru; Isnard, O. [Institute Laue-Langevin, 6 Rue J. Horowitz, 38042 Grenoble (France); Henry, P. [Institute Laue-Langevin, 6 Rue J. Horowitz, 38042 Grenoble (France); Granovsky, S. [Physics Department, Moscow State University, GSP-2, 119899 Moscow (Russian Federation); Nirmala, R. [Indian Institute of Science, Bangalore (India); Manfrinetti, P. [Dipartimento di Chimica, Universita di Genova, Via Dodecaneso 31, 16146 Genova (Italy)

    2006-08-31

    A neutron diffraction investigation has been carried out on the trigonal La{sub 2}O{sub 3}-type (hP5, space group P3-bar ml, No. 164; also CaAl{sub 2}Si{sub 2}-type) YbMn{sub 2}Sb{sub 2} intermetallic. A two-step synthesis route has been tried in this work, and successfully utilised to prepare single phase samples of this compound. This study shows that YbMn{sub 2}Sb{sub 2} presents antiferromagnetic ordering below 120K. The magnetic structure of this intermetallic consists of antiferromagnetically coupled magnetic moments of the manganese atoms, in the Mn1 (1/3, 2/3, Z{sub Mn}) and Mn2 (2/3, 1/3, 1-Z{sub Mn}) sites; the direction of magnetic moments of manganese atoms forming a {phi} and a {theta} angle, respectively with the X- and the Z-axis. At 4K the magnetic moment of the Mn1 atom is {mu}{sub Mn}=3.6(1) {mu}{sub B}, with {phi}=0{sup o} and {theta}=62(4){sup o}, whilst the Mn2 atom has a magnetic moment {mu}{sub Mn}=3.6(1) {mu}{sub B}, with {phi}=0{sup o} and {theta}=242(4){sup o}. On the other hand, in this compound no local moment was detected on the Yb site.

  12. A Theoretical investigation of a potential high energy density compound 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo[3.1.1.1(2,4]octane

    Directory of Open Access Journals (Sweden)

    Guozheng Zhao

    2013-01-01

    Full Text Available The B3LYP/6-31G (d density functional theory (DFT method was used to study molecular geometry, electronic structure, infrared spectrum (IR and thermodynamic properties. Heat of formation (HOF and calculated density were estimated to evaluate detonation properties using Kamlet-Jacobs equations. Thermal stability of 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo [3.1.1.1(2,4]octane (TTTO was investigated by calculating bond dissociation energy (BDE at the unrestricted B3LYP/6-31G(d level. Results showed the N-NO2 bond is a trigger bond during the thermolysis initiation process. The crystal structure obtained by molecular mechanics (MM methods belongs to P2(1/C space group, with cell parameters a = 8.239 Å, b = 8.079 Å, c = 16.860 Å, Z = 4 and r = 1.922 g cm-3. Both detonation velocity of 9.79 km s-1 and detonation pressure of 44.22 GPa performed similarly to CL-20. According to the quantitative standards of energetics and stability, TTTO essentially satisfies this requirement as a high energy density compound (HEDC.

  13. Momilactone B Inhibits Ketosis In Vitro by Regulating the ANGPTL3-LPL Pathway and Inhibiting HMGCS2.

    Science.gov (United States)

    Kang, Dong Young; S P, Nipin; Darvin, Pramod; Joung, Youn Hee; Byun, Hyo Joo; Do, Chang Hee; Park, Kyung Do; Park, Mi Na; Cho, Kwang Hyun; Yang, Young Mok

    2017-07-03

    Ketogenesis is the production of ketone bodies, which provide energy when the body lacks glucose. Under ketogenic conditions, the body switches from primarily carbohydrate to fat metabolism to maintain energy balance. However, accumulation of high levels of ketone bodies in the blood results in ketosis. Treating ketosis with natural substances is preferable, because they are unlikely to cause side-effects. Momilactone B is an active compound isolated from Korean rice. Based on previous studies, we hypothesized that momilactone B could inhibit ketosis. We constructed an in vitro ketosis model by glucose starvation. We used this model to test the anti-ketosis effects of momilactone B. A primary target for treating ketosis is angiopoietin-like-3 (ANGPTL3), which modulates lipoprotein metabolism by inhibiting lipoprotein lipase (LPL), a multifunctional enzyme that breaks down stored fat to produce triglycerides. We showed that momilactone B could regulate the ANGPTL3-LPL pathway. However, a strong anti-ketosis candidate drug should also inhibit ketogenesis. Ketogenesis can be suppressed by inhibiting the expression of 3-hydroxy-3-methylglutaryl-CoA synthase-2 (HMGCS2), a mitochondrial enzyme that converts acetyl-CoA to ketone bodies. We found that momilactone B suppressed the expression of HMGCS2 through the increased expression of STAT5b. We also elucidated the relationship of STAT5b to ANGPTL3 and LPL expression.

  14. AgLnSb/sub 2/O/sub 7/ compounds with weberite structure

    Energy Technology Data Exchange (ETDEWEB)

    Lopatin, S S; Aver' yanova, L N; Belyaev, I N; Zvyagintsev, B I; Dyatlov, Eh V [Rostovskij-na-Donu Gosudarstvennyj Univ. (USSR)

    1982-11-01

    The interaction between AgSbO/sub 3/ and LnSbO/sub 4/ in the solid phase at 1100-1150 deg C has been investigated. AgLnSb/sub 2/O/sub 7/ compounds with weberite crystal structure are formed in Ln=La, Pr, Nd, Sm cases but in Ln=Eu, Cd, Dy, Er cases the formation of termary oxides of the indicated composition has not been observed. Inasmuch as compounds of the general formula A/sub 2/B/sub 2/O/sub 7/ with average cation radii Rsub(B) >0.60 A and 1.65 <= Rsub(A)/Rsub(B) <= 2.20 can crystallize in weberite, pyrochlore and laminated perovskite-like structurer, conditions of the existence of the above mentioned structures depending on A and B dimensions and electronegativity are discussed.

  15. Magnetic ordering of Hf{sub 3}Ni{sub 2}Si{sub 3}-type {Sm, Tb, Er}{sub 3}Co{sub 2}Ge{sub 3} and {Tb, Ho}{sub 3}Ni{sub 2}Ge{sub 3} compounds

    Energy Technology Data Exchange (ETDEWEB)

    Morozkin, A.V., E-mail: morozkin@tech.chem.msu.ru [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, Moscow, GSP-1, 119991 (Russian Federation); Yapaskurt, V.O. [Department of Petrology, Geological Faculty Moscow State University, Leninskie Gory, Moscow 119991 (Russian Federation); Nirmala, R. [Indian Institute of Technology Madras, Chennai 600036 (India); Quezado, S.; Malik, S.K. [Departamento de Física Teórica e Experimental, Universidade Federal do Rio Grande do Norte, Natal 59082-970 (Brazil); Mozharivskyj, Y. [Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, Ontario, Canada L8S 4M1 (Canada); Isnard, O. [CNRS, Institut. Néel, 25 rue des Martyrs BP166 x, F-38042 Grenoble (France); Université Grenoble Alpes, Inst. Néel, F-38042 Grenoble (France)

    2017-02-15

    The magnetic ordering of Hf{sub 3}Ni{sub 2}Si{sub 3}-type {Sm, Tb, Er}{sub 3}Co{sub 2}Ge{sub 3} and {Tb, Ho}{sub 3}Ni{sub 2}Ge{sub 3} compounds (space group Cmcm, oC32) was investigated via magnetization measurements and neutron diffraction study in a zero-applied field. {Sm, Tb, Er}{sub 3}Co{sub 2}Ge{sub 3} and Ho{sub 3}Ni{sub 2}Ge{sub 3} exhibit field sensitive complex antiferromagnetic orderings with T{sub N}=51 K, T{sub m}=10 K for Sm{sub 3}Co{sub 2}Ge{sub 3}, T{sub N}=34 K, T{sub m}=13 K for Tb{sub 3}Co{sub 2}Ge{sub 3}, T{sub N}=7 K for Er{sub 3}Co{sub 2}Ge{sub 3} and T{sub N}=11 K for Ho{sub 3}Ni{sub 2}Ge{sub 3}. At 2 K and above the critical field of ~5 kOe, 20 kOe, 4 kOe and 7 kOe for Sm{sub 3}Co{sub 2}Ge{sub 3}, Tb{sub 3}Co{sub 2}Ge{sub 3}, Er{sub 3}Co{sub 2}Ge{sub 3} and Ho{sub 3}Ni{sub 2}Ge{sub 3}, respectively, saturation magnetizations per rare-earth atom are 6.5 μ{sub B} for Tb{sub 3}Co{sub 2}Ge{sub 3}, 7.0 μ{sub B} for Er{sub 3}Co{sub 2}Ge{sub 3} and 8.0 μ{sub B} for Ho{sub 3}Ni{sub 2}Ge{sub 3} in the field of 140 kOe, whereas magnetization of Sm{sub 3}Co{sub 2}Ge{sub 3} has an antiferromagnetic behaviour. The isothermal magnetic entropy change, ΔS{sub m}, indicates a field-induced ferromagnetic ordering in Sm{sub 3}Co{sub 2}Ge{sub 3}, Tb{sub 3}Co{sub 2}Ge3, Er{sub 3}Co{sub 2}Ge{sub 3} and Ho{sub 3}Ni{sub 2}Ge{sub 3} with a maximal ΔS{sub m} value of −10.9 J/kg K for Ho{sub 3}Ni{sub 2}Ge{sub 3} at 11 K for a field change of 50 kOe. In a zero-applied magnetic field, below T{sub N}=33 K and down to T{sub m}{sup ND}=15 K Tb{sub 3}Ni{sub 2}Ge{sub 3} shows an ac-antiferromagnetic ordering with the C2′/c magnetic space group, a K{sub 0}=[0, 0, 0] propagation vector and a a{sub Tb3Ni2Ge3b{sub Tb3Ni2Ge3}×c{sub Tb3Ni2Ge3} magnetic unit cell. Below T{sub m}{sup ND}=15 K, its magnetic structure is a sum of the ac-antiferromagnetic component with the C2′/c magnetic space group of the K{sub 0} vector and a sine-modulated a

  16. Varioloid A, a new indolyl-6,10b-dihydro-5aH-[1]benzofuro[2,3-b]indole derivative from the marine alga-derived endophytic fungus Paecilomyces variotii EN-291

    Directory of Open Access Journals (Sweden)

    Peng Zhang

    2016-09-01

    Full Text Available A new indolyl-6,10b-dihydro-5aH-[1]benzofuro[2,3-b]indole derivative, varioloid A (1, was isolated from the marine alga-derived endophytic fungus Paecilomyces variotii EN-291. Its structure was elucidated on the basis of extensive analysis of 1D and 2D NMR data and the absolute configuration was determined by time-dependent density functional theory-electronic circular dichroism (TDDFT-ECD calculations. A similar compound, whose planar structure was previously described but the relative and absolute configurations and 13C NMR data were not reported, was also identified and was tentatively named as varioloid B (2. Both compounds 1 and 2 exhibited cytotoxicity against A549, HCT116, and HepG2 cell lines, with IC50 values ranging from 2.6 to 8.2 µg/mL.

  17. Structure and crystallization of B{sub 2}O{sub 3}-Al{sub 2}O{sub 3}-SiO{sub 2} glasses

    Energy Technology Data Exchange (ETDEWEB)

    Cheng Yin, E-mail: zjbcy@126.co [College of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114 (China); Xiao Hanning [College of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114 (China); College of Materials Science and Engineering, Hunan University, Changsha 410082 (China); Shuguang Chen; Tang Bingzhong [College of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114 (China)

    2009-05-01

    B{sub 2}O{sub 3}-Al{sub 2}O{sub 3}-SiO{sub 2} glasses with different B{sub 2}O{sub 3}/Al{sub 2}O{sub 3} ratios of 0.4-1.3 were prepared by the melting-quenching method at 1500-1600 deg. C for 2 h. Fragility index F was used to estimate the glass-forming ability. The infrared (IR) absorption curves and differential scanning calorimetry (DSC) curves of the glasses have been investigated for estimating the influence of the B{sub 2}O{sub 3}/Al{sub 2}O{sub 3} ratio on glass structure and crystallization of the B{sub 2}O{sub 3}-Al{sub 2}O{sub 3}-SiO{sub 2} glass system. The crystallization kinetics of the glasses were described by activation energy (E) for crystallization and calculated by the Kissinger method. X-ray diffraction (XRD) and SEM analyses were also used to describe the types and morphologies of the crystals precipitated from the B{sub 2}O{sub 3}-Al{sub 2}O{sub 3}-SiO{sub 2} glasses. The results show that with the increase of B{sub 2}O{sub 3}/Al{sub 2}O{sub 3} ratio, glass stability improves and the trend of crystallization decreases relatively. However, when the B{sub 2}O{sub 3}/Al{sub 2}O{sub 3} ratio reaches 1.3, boron-abnormal phenomenon appears and results in the raising trend of crystallization. Rod-like crystals of Al{sub 4}B{sub 2}O{sub 9} and Al{sub 20}B{sub 4}O{sub 36} were observed in the crystallized samples.

  18. Formation and early hydration characteristics of C2.75B1.25A3$ in binary system of C2.75B1.25A3$-C2S

    Directory of Open Access Journals (Sweden)

    Wang, Shoude

    2016-09-01

    Full Text Available C2.75B1.25A3$ (2.75CaO•1.25BaO• 3Al2O3• SO3 is one of the important minerals and it govern-directly the early-strength of belite-barium calcium sulphoaluminate cement. In this paper a binary system C2.75B1.25A3$-C2S is selected to investigate the formation of C2.75B1.25A3$. In the range of 1100 °C–1200 °C, the earlier formed C2S hinders the formation of C2.75B1.25A3$. On the contrary, when the temperature is in the range of 1200 °C–1350 °C, the initially formed C2S could provide a surface for the nucleation of C2.75B1.25A3$ and cut down the potential barrier (?Gk* for the heterogeneous nucleation of C2.75B1.25A3$, which contributes to its formation. Moreover, at 1350 °C, the large amount of previously formed C2S benefits the extent of formation of C2.75B1.25A3$. The possible reason was that it could prevent sulfur evaporation. In early hydration age, AFm and AFt originating from C2.75B1.25A3$ hydration are found within 2 h and 12 h under 95% RH at 1 °C, respectively, whereas C2S is unhydrated at this moment.En el cemento de sulfoaluminato de calcio y bario, el C2.75B1.25A3$ (2.75CaO•1.25BaO• 3Al2 O3• SO3 es una de las principales fases, y regula directamente la resistencia inicial del cemento. En este trabajo, se ha seleccionado el sistema binario C2.75B1.25A3$-C2S para investigar la formación de C2.75B1.25A3$. En el rango de 1100 °C-1200 °C, el C2S formado anteriormente impide la formación de C2.75B1.25A3$, mientras que cuando la temperatura está entre 1200 °C-1350 °C, el C2S proporcionaría una superficie de nucleación de C2.75B1.25A3$ reduciendo la barrera de potencial (?Gk* para la nucleación heterogénea de C2.75B1.25A3$, lo que contribuye a su formación. Además, a 1350 °C, la gran cantidad de C2S formado beneficia la formación de C2.75B1.25A3$, ya que podía prevenir la evaporación del azufre. En las primeras etapas de la hidratación (entre 2 y 12h y 95% HR a 1 ºC se pueden encontrar AFM y AFt

  19. Vibrational study, crystal structure and quantum calculations of 2,2'-azobipyridine and 4,4'-dimethyl-3,3'-dinitro-2,2'-azobipyridine

    International Nuclear Information System (INIS)

    Kucharska, E.; Hanuza, J.; Waskowska, A.; Talik, Z.

    2004-01-01

    Synthesis of 2,2'-azobipyridine and 4,4'-dimethyl-3,3'-dinitro-2,2'-azobipyridine is described. The X-ray structure of the later compound is reported and discussed in terms of its molecular structure with a particular attention to the conformation of the azo-bond and intermolecular C-H?O bonds. The crystal is monoclinic, space group P2 1 /c, with the unit cell parameters a = 12.388(2), b = 14.983(3), c 7.370(1) A, and β = 102.49(3) deg . The asymmetric unit consists of two 3-nitro-4-methyl-pyridine units linked by the -N=N- diazene bond. The pyridine rings are planar. The methyl carbon and the N atom of the nitro groups, substituted to the ring, are lying approximately in the plane. In the crystal structure the molecules are arranged in dimers due to the hydrogen bonding between the methyl group and the oxygen of the nitro group of the molecule related by a centre of symmetry. Fourier transform IR and Raman spectra of this compound have been measured and compared to the spectra of 2,2'-azobipyridine. The 6-31G basis set with the B3LYP and MPW1PW31 functionals have been used to discuss the structure and dynamics of the compounds studied

  20. Magnetic order of Y{sub 3}NiSi{sub 3}-type R{sub 3}NiSi{sub 3} (R=Gd–DY) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Morozkin, A.V., E-mail: morozkin@tech.chem.msu.ru [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation); Yapaskurt, V.O. [Department of Petrology, Faculty of Geology, Moscow State University, Leninskie Gory, Moscow 119992 (Russian Federation); Nirmala, R. [Indian Institute of Technology Madras, Chennai 600036 (India); Malik, S.K.; Quezado, S. [Departamento de Física Teórica e Experimental, Universidade Federal do Rio Grande do Norte, Natal 59082-970 (Brazil); Yao, Jinlei; Mozharivskyj, Y. [Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, Ontario, Canada L8S 4M1 (Canada); Nigam, A.K. [Tata Institute of Fundamental Research, Mumbai 400005 (India); Isnard, O. [Université Grenoble Alpes, Inst NEEL, BP166, F-38042 Grenoble (France); CNRS, Institut NEEL, 25 rue des martyrs, F-38042 Grenoble (France)

    2016-01-15

    Magnetic measurements and neutron powder diffraction investigations on the Y{sub 3}NiSi{sub 3}-type R{sub 3}NiSi{sub 3} compounds (R=Gd, Tb, Dy) reveal their complex antiferromagnetic ordering. Magnetic measurements on Gd{sub 3}NiSi{sub 3}, Tb{sub 3}NiSi{sub 3} and Dy{sub 3}NiSi{sub 3} indicate antiferromagnetic-like transition at temperatures 260 K, 202 K and 140 K, respectively. Also, the Tb{sub 3}NiSi{sub 3} and Dy{sub 3}NiSi{sub 3} compounds show spin-reorientation transition at 132 K and 99 K, respectively. Below the spin-reorientation transition, the isothermal magnetization curves indicate the metamagnetic-like behavior of Tb{sub 3}NiSi{sub 3} and Dy{sub 3}NiSi{sub 3}. The magnetocaloric effect of Dy{sub 3}NiSi{sub 3} is calculated in terms of isothermal magnetic entropy change and it reaches a maximum value of −1.2 J/kg K and −1.1 J/kg K for a field change of 50 kOe near 146 K and 92 K, respectively. The neutron diffraction studies of Tb{sub 3}NiSi{sub 3} suggest the magnetic ordering of the Tb2 4j sublattice and no magnetic ordering of the Tb1 2a sublattice. Tb{sub 3}NiSi{sub 3} transforms from the high temperature paramagnetic state to the commensurate high-temperature a- and c-axis antiferromagnet of I′2/m magnetic space group below 250 K. Below 150 K, the high-temperature antiferromagnet transforms into the low-temperature a-, b- and c-axis antiferromagnet of I′i magnetic space group. At 1.5 K, the terbium magnetic moment in Tb2 sublattice and its a-, b- and c-axis components reach the values of M{sub Tb2}=8.2(1) μ{sub B}, M{sub aTb2}=5.9(1) μ{sub B}, M{sub bTb2}=4.3(2) μ{sub B} and M{sub cTb2}=3.7(2) μ{sub B}, respectively. - Highlights: • Gd{sub 3}NiSi{sub 3}, Tb{sub 3}NiSi{sub 3} and Dy{sub 3}NiSi{sub 3} have Neel points of 260. 202 and 140 K. • Tb{sub 3}NiSi{sub 3} and Dy{sub 3}NiSi{sub 3} show spin-reorientation transition at 132 and 99 K. • Tb{sub 3}NiSi{sub 3} exhibits the commensurate magnetic ordering of Tb2 4j sublattice

  1. Crystal-fields at rare-earth sites in R2Fe14B compounds

    International Nuclear Information System (INIS)

    Adam, S.; Adam, G.; Burzo, E.

    1985-12-01

    Crystal-field effects are expected to be important in R 2 Fe 14 B compounds. Within a model-independent approach, it is proved that four distinct rare-earth sites exist with respect to the crystalline electric fields, namely, R(4f; z=0), R(4f; z=0.5 c), R(4g; z=0), and R(4g; z=0.5 c), and relationships are established between the corresponding crystal-fields coefficients. Further, generalized Stevens parametrizations of the crystal field coefficients are derived at three levels of approximation for the interatomic forces inside the crystal. A crystal lattice dressing effect upon the radial electronic integrals is found to occur, the magnitude of which depends on the deviation of the interatomic forces from Coulombian. Finally, computation of crystal-field coefficients in Nd 2 Fe 14 B leads to results which raise questions about the validity of the simple Coulomb point-charge model. (author)

  2. Synthesis and characterization of an energetic compound Cu(Mtta)2(NO3)2 and effect on thermal decomposition of ammonium perchlorate

    International Nuclear Information System (INIS)

    Yang, Qi; Chen, Sanping; Xie, Gang; Gao, Shengli

    2011-01-01

    Highlights: ► A new energetic compound Cu(Mtta) 2 (NO 3 ) 2 has been synthesized and structural characterized. ► Sensitivity tests reveal that the compound is insensitive to mechanical stimuli. ► Cu(Mtta) 2 (NO 3 ) 2 accelerates the decomposition of Ammonium perchlorate (AP), which is the key component of composite solid propellant. - Abstract: An energetic coordination compound Cu(Mtta) 2 (NO 3 ) 2 has been synthesized by using 1-methyltetrazole (Mtta) as ligand and its structure has been characterized by X-ray single crystal diffraction. The central copper (II) cation was coordinated by four O atoms from two Mtta ligands and two N atoms from two NO 3 − anions to form a six-coordinated and distorted octahedral structure. 2D superamolecular layer structure was formed by the extensive intermolecular hydrogen bonds between Mtta ligands and NO 3 − anions. Thermal decomposition process of the compound was predicted based on DSC and TG-DTG analyses results. The kinetic parameters of the first exothermic process of the compound were studied by the Kissinger's and Ozawa–Doyle's methods. Sensitivity tests revealed that the compound was insensitive to mechanical stimuli. In addition, compound was explored as additive to promote the thermal decomposition of ammonium perchlorate (AP) by differential scanning calorimetry.

  3. Radiosynthesis and biological evaluation of "1"2"3 I(±)trans-2-hydroxy-5-((E)-3-(iodo)allyloxy)-3-(4-phenyl-1-piperazinyl) tetralin

    International Nuclear Information System (INIS)

    Assaad, T.; Alrayyes, A.

    2013-01-01

    This work reports both the radiolabeling and preliminary biodistribution results in rats brain of (±)-["1"2"3 I]-II. The novel benzovesamicol derivative (±)-["1"2"3 I]-II was successfully labeled with iodine-"1"2"3 from its corresponding n-tributyltin, with radiochemical purity greater than 97% and radiochemical yield in the range 50 - 55%. (±)-["1"2"3 I]- II showed a higher accumulation in striatum than in the other regions studied. To determine if (±)-["1"2"3 I]-II could provide an advantage compared to reference compound ["1"2"5 I]-IBVM, a kinetic study was carried out, at each point of the kinetic study, (±)-["1"2"3 I]-II showed a lower specific binding compared to ["1"2"5 I]-IBVM. Time activity curves of (±)-["1"2"3 I]-II confirmed that this compound inferior to ["1"2"5 I]-IBVM to explore the VAChT in vivo by SPECT. Moreover, it is well known that interaction at the VAChT binding site is enantioselective, and therefore, working with enantiomerically pure compounds, could improve the compound activity.(author)

  4. The orthorhombic fluorite related compounds Ln/sub 3/RuO/sub 7/, Ln=Nd, Sm and Eu

    International Nuclear Information System (INIS)

    Van Berkel, F.P.F.; Ijdo, D.J.W.

    1986-01-01

    Fluorite-related Ru(V) compound with composition Ln/sub 3/RuO/sub 7/ have been found. These compounds with space group Cmcm adopt a superstructure of the cubic fluorite structure with a/sub orth/=2a/sub c/, b/sub orth/=c/sub orth/=a/sub c/√2. These compounds have the same structure as La/sub 3/NbO/sub 7/

  5. Synthesis and magnetic properties of layered MnPSxSe3-x (0 < x < 3) and corresponding intercalation compounds of 2,2'-bipyridine

    International Nuclear Information System (INIS)

    Yan, Xiaobing; Chen, Xingguo; Qin, Jingui

    2011-01-01

    Graphical abstract: A series of new layered MnPS x Se 3-x (0 x Se 3-x exhibited antiferromagnetism similar to MnPS 3 or MnPSe 3 , but the intercalation of 2,2'-bipyridine can dramatically change the properties of MnPS x Se 3-x slab. Research highlights: → A series of new MnPS x Se 3-x are designed and synthesized for the first time and their layered structure has been determined. → The intercalation chemistry has been initially studied via the intercalation of 2,2'-bipyridine with MnPS x Se 3-x . → The magnetic properties of the series MnPS x Se 3-x and the corresponding intercalation compounds of 2,2'-bipydine have been studied. And the relationship between the structure and the magnetic propertied has been primarily explored. -- Abstract: In this work, we synthesize a series of new MnPS x Se 3-x (0 1-y PS x Se 3-x (bipy) 4y , x = 1.2, 1.8 and 2.4) via the intercalation of 2,2'-bipyridine with MnPS x Se 3-x . XRD results confirm that MnPS x Se 3-x compounds show the layered structure and can be regarded as the solid solution of MnPS 3 and MnPSe 3 . Magnetic measurements indicate that MnPS x Se 3-x compounds exhibit paramagnetism with negative Weiss constant in the paramagnetic temperature region, and an antiferromagnetic phase transition occurs at the Neel temperature. It is found that the magnetic properties of MnPS x Se 3-x slab are dramatically changed after the intercalation of 2,2'-bipyridine, which is close related to the relative ratio of S and Se atom as well as the intralayered Mn 2+ vacancies of MnPS x Se 3-x slab.

  6. Studies of Eu2O3 - Bi2O3 - B2O3 glasses using Raman and IR spectroscopy

    International Nuclear Information System (INIS)

    Pop, Lidia; Culea, Eugen N.; Bratu, I.

    2004-01-01

    The bismuth borate (3Bi 2 O 3 ·B 2 O 3 ) glasses were prepared with different concentrations of Eu 3+ . The structure of these systems were investigated by Raman and IR spectroscopy. The structural study reveals that the glasses contain BiO 3 , BiO 6 , BO 3 , BO 4 and Eu-O structural units. For the samples with a higher content of Eu 2 O 3 , the spectra became very large indicating a more disordered structure. The hygroscopic character of the 3Bi 2 O 3 ·B 2 O 3 glass matrix and the progressive decrease of this behaviour with increasing the Eu 2 O 3 content was observed. Therefore, we conclude that the europium oxide acts as a network modifier in these glasses. (authors)

  7. Use of 3-(4-hydroxyphenyl)propionic acid as electron donating compound in a potentiometric aflatoxin M1-immunosensor

    International Nuclear Information System (INIS)

    Rameil, Steffen; Schubert, Peter; Grundmann, Peter; Dietrich, Richard; Maertlbauer, Erwin

    2010-01-01

    We developed a potentiometric aflatoxin M 1 -immunosensor which utilizes 3-(4-hydroxyphenyl)propionic acid (p-HPPA) as electron donating compound for horseradish peroxidase (HRP; EC 1.11.1.7). The assay system consists of a polypyrrole-surface-working electrode coated with a polyclonal anti-M 1 antibody (pAb-AFM 1 ), a Ag/AgCl reference electrode and a HRP-aflatoxin B 1 conjugate (HRP-AFB 1 conjugate). To optimize the potentiometric measuring system p-HPPA as well as related compounds serving as electron donating compounds were compared. Also the influence of different buffer systems, varying pH and substrate concentrations on signal intensity was investigated. Our results suggest that reaction conditions that favor the formation of Pummerer's type ketones lead to an increase in signal intensity rather than formation of fluorescent dye. Comparison with commercial ready-to-use HRP electron donating compounds such as 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt (ABTS), o-phenylenediamine (OPD) or 3,3',5,5'-tetramethylbenzidine (TMB) showed that only 34%, 77% and 49% of the signal intensity of p-HPPA were reached, respectively. The optimized assay had a detection limit of 40 pg mL -1 and allowed detection of 500 pg mL -1 (FDA action limit) aflatoxin M 1 (AFM 1 ) in pasteurized milk and UHT-milk containing 0.3-3.8% fat within 10 min without any sample treatment. The working range was between 250 and 2000 pg mL -1 AFM 1 .

  8. Pressure-induced irreversible metallization accompanying the phase transitions in S b2S3

    Science.gov (United States)

    Dai, Lidong; Liu, Kaixiang; Li, Heping; Wu, Lei; Hu, Haiying; Zhuang, Yukai; Yang, Linfei; Pu, Chang; Liu, Pengfei

    2018-01-01

    We have revealed S b2S3 to have two phase transitions and to undergo metallization using a diamond anvil cell at around 5.0, 15.0, and 34.0 GPa, respectively. These results were obtained on the basis of high-pressure Raman spectroscopy, temperature-dependent conductivity measurements, atomic force microscopy, high-resolution transmission electron microscopy, and first-principles calculations. The first phase transition at ˜5.0 GPa is an isostructural phase transition, which is manifested in noticeable changes in five Raman-active modes and the slope of the conductivity because of a change in the electronic structure. The second pressure-induced phase transition was characterized by a discontinuous change in the slope of conductivity and a new low-intensity Raman mode at ˜15.0 GPa . Furthermore, a semiconductor-to-metal transition was found at ˜34.0 GPa , which was accompanied by irreversible metallization, and it could be attributed to the permanently plastic deformation of the interlayer spacing. This high-pressure behavior of S b2S3 will help us to understand the universal crystal structure evolution and electrical characteristics for A2B3 -type compounds, and to facilitate their application in electronic devices.

  9. Ionothermal Synthesis of a Novel 3D Cobalt Coordination Polymer with a Uniquely Reported Framework: [BMI]2[Co2(BTC2(H2O2

    Directory of Open Access Journals (Sweden)

    Il-Ju Ko

    2017-01-01

    Full Text Available The framework of [RMI]2[Co2(BTC2(H2O2] (RMI = 1-alkyl-3-methylimidazolium, alkyl; ethyl (EMI; propyl (PMI; butyl (BMI, which has uniquely occurred in ionothermal reactions of metal salts and H3BTC (1,3,5-benzenetricarboxylic acid, an organic ligand, reappeared in this work. Ionothermal reaction of cobalt acetate and H3BTC with [BMI]Br ionic liquid as the reaction medium yielded the novel coordination polymer [BMI]2[Co2(BTC2(H2O2] (compound B2. Similar ionothermal reactions with different [EMI]Br and [PMI]Br as the reaction media have been previously reported to produce [EMI]2[Co3(BTC2(OAc2] (compound A1 and [PMI]2[Co2(BTC2(H2O2] (compound B1, respectively. In contrast with the trinuclear secondary building unit of A1, the framework structure of B1 and B2 consists of dinuclear secondary building units in common, but with subtle distinction posed by the different size of the incorporated cations. These structural differences amidst the frameworks showed interesting aspects, including guest and void volume, and were used to explain the chemical trend observed in the system. Moreover, the physicochemical properties of the newly synthesized compound have been briefly discussed.

  10. Effect of phytotoxic secondary metabolites and semisynthetic compounds from endophytic fungus Xylaria feejeensis strain SM3e-1b on spinach chloroplast photosynthesis.

    Science.gov (United States)

    Macías-Rubalcava, Martha Lydia; García-Méndez, Marbella Claudia; King-Díaz, Beatriz; Macías-Ruvalcaba, Norma Angélica

    2017-01-01

    We investigated the mechanism of action on the photosynthesis light reactions of three major secondary metabolites produced by the endophytic fungus Xylaria feejeensis strain SM3e-1b, isolated from Sapium macrocarpum; and four novel derivatives of coriloxine, a major compound produced by X. feejeensis. The natural phytotoxins include one epoxycyclohexenone derivative, coriloxine (1), and two quinone derivatives (2-3). The semisynthetic derivatives of coriloxine are two cyclohexenone (4-6) and two quinone compounds (5-7). Cyclohexenone (4), (4R,5S,6R)-6-chloro-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-enone, inhibited ATP synthesis in freshly lysed spinach chloroplasts from water to MV; it also partly inhibited the basal and uncoupled photosynthetic electron transport, and significantly enhanced the phosphorylating electron transport and Mg 2+ -ATPase activity, thus demonstrating its action as an uncoupler agent. On the other hand, quinone (7), 2-((4-butylphenyl)amino)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione, inhibited ATP synthesis, and non-cyclic electron transport from water to MV in basal, phosphorylating and uncoupled conditions in a concentration-dependent manner. Hence, (7) behaves as a Hill reaction inhibitor at the PSII electron transport on the water splitting enzyme (OEC), and on the acceptor side between P 680 and Q A . This mechanism of action was confirmed by chlorophyll a fluorescence measurements. These results indicate that coriloxine derivatives 4 and 7 could work as prototype structures for the development of new herbicides. Contrastingly, natural products 1-3, and derivatives 5 and 6 did not show a significant inhibitory effect on ATP synthesis. Copyright © 2016 Elsevier B.V. All rights reserved.

  11. DNA damage and DNA damage response in human bronchial epithelial BEAS-2B cells following exposure to 2-nitrobenzanthrone and 3-nitrobenzanthrone: role in apoptosis.

    Science.gov (United States)

    Oya, Elisabeth; Ovrevik, Johan; Arlt, Volker M; Nagy, Eszter; Phillips, David H; Holme, Jørn A

    2011-11-01

    Nitro-polycyclic aromatic hydrocarbons (nitro-PAHs) are mutagenic and carcinogenic environmental pollutants found in diesel exhaust and on urban air pollution particles. In the present study, human bronchial epithelial BEAS-2B cells were exposed to 2-nitrobenzanthrone (2-NBA) and 3-nitrobenzanthrone (3-NBA). DNA damage responses were compared to those observed after exposure to 1-nitropyrene (1-NP) and benzo[a]pyrene (B[a]P). Examination by microscopy revealed that 3-NBA was the most potent toxic compound while weaker responses were observed with 1-NP and B[a]P. Most interestingly, 2-NBA did not induce cell death or any other stress-related responses. 3-NBA induced a typical apoptotic cell death judged by nuclear condensation and little plasma membrane damage as well as cleavage of caspase 3 and poly-(ADP-ribose) polymerase (PARP). Exposure to 3-NBA resulted in an accumulation of cells in S-phase, and further analysis by Western blotting, immunocytochemistry and flow cytometry revealed that 3-NBA induced a DNA damage response characterized by phosphorylation of ATM (ataxia-telangiectasia mutated), checkpoint kinase (Chk) 2/Chk1, H2AX and p53. The p53 inhibitor pifithrin-α inhibited 3-NBA-induced apoptosis while small effects were seen using pifithrin-μ, suggesting that 3-NBA-induced cell death is a result of transcriptional activation of p53. In conclusion, 3-NBA is a potent inducer of apoptosis, which seemed to be triggered by the DNA damage response. Furthermore, a change of the nitro-group to the second position (i.e. 2-NBA) dramatically changed the cellular reactivity of the compound.

  12. Observation of $B^+\\rightarrow J/\\psi 3\\pi^+ 2\\pi^-$ and $B^+\\rightarrow \\psi(2S) \\pi^+\\pi^+\\pi^-$ decays

    CERN Document Server

    Aaij, Roel; Adinolfi, Marco; Ajaltouni, Ziad; Akar, Simon; Albrecht, Johannes; Alessio, Federico; Alexander, Michael; Ali, Suvayu; Alkhazov, Georgy; Alvarez Cartelle, Paula; Alves Jr, Antonio Augusto; Amato, Sandra; Amerio, Silvia; Amhis, Yasmine; An, Liupan; Anderlini, Lucio; Andreassi, Guido; Andreotti, Mirco; Andrews, Jason; Appleby, Robert; Archilli, Flavio; d'Argent, Philippe; Arnau Romeu, Joan; Artamonov, Alexander; Artuso, Marina; Aslanides, Elie; Auriemma, Giulio; Baalouch, Marouen; Babuschkin, Igor; Bachmann, Sebastian; Back, John; Badalov, Alexey; Baesso, Clarissa; Baker, Sophie; Baldini, Wander; Barlow, Roger; Barschel, Colin; Barsuk, Sergey; Barter, William; Baszczyk, Mateusz; Batozskaya, Varvara; Batsukh, Baasansuren; Battista, Vincenzo; Bay, Aurelio; Beaucourt, Leo; Beddow, John; Bedeschi, Franco; Bediaga, Ignacio; Bel, Lennaert; Bellee, Violaine; Belloli, Nicoletta; Belous, Konstantin; Belyaev, Ivan; Ben-Haim, Eli; Bencivenni, Giovanni; Benson, Sean; Benton, Jack; Berezhnoy, Alexander; Bernet, Roland; Bertolin, Alessandro; Betancourt, Christopher; Betti, Federico; Bettler, Marc-Olivier; van Beuzekom, Martinus; Bezshyiko, Iaroslava; Bifani, Simone; Billoir, Pierre; Bird, Thomas; Birnkraut, Alex; Bitadze, Alexander; Bizzeti, Andrea; Blake, Thomas; Blanc, Frederic; Blouw, Johan; Blusk, Steven; Bocci, Valerio; Boettcher, Thomas; Bondar, Alexander; Bondar, Nikolay; Bonivento, Walter; Bordyuzhin, Igor; Borgheresi, Alessio; Borghi, Silvia; Borisyak, Maxim; Borsato, Martino; Bossu, Francesco; Boubdir, Meriem; Bowcock, Themistocles; Bowen, Espen Eie; Bozzi, Concezio; Braun, Svende; Britsch, Markward; Britton, Thomas; Brodzicka, Jolanta; Buchanan, Emma; Burr, Christopher; Bursche, Albert; Buytaert, Jan; Cadeddu, Sandro; Calabrese, Roberto; Calvi, Marta; Calvo Gomez, Miriam; Camboni, Alessandro; Campana, Pierluigi; Campora Perez, Daniel Hugo; Capriotti, Lorenzo; Carbone, Angelo; Carboni, Giovanni; Cardinale, Roberta; Cardini, Alessandro; Carniti, Paolo; Carson, Laurence; Carvalho Akiba, Kazuyoshi; Casse, Gianluigi; Cassina, Lorenzo; Castillo Garcia, Lucia; Cattaneo, Marco; Cauet, Christophe; Cavallero, Giovanni; Cenci, Riccardo; Charles, Matthew; Charpentier, Philippe; Chatzikonstantinidis, Georgios; Chefdeville, Maximilien; Chen, Shanzhen; Cheung, Shu-Faye; Chobanova, Veronika; Chrzaszcz, Marcin; Cid Vidal, Xabier; Ciezarek, Gregory; Clarke, Peter; Clemencic, Marco; Cliff, Harry; Closier, Joel; Coco, Victor; Cogan, Julien; Cogneras, Eric; Cogoni, Violetta; Cojocariu, Lucian; Collazuol, Gianmaria; Collins, Paula; Comerma-Montells, Albert; Contu, Andrea; Cook, Andrew; Coombs, George; Coquereau, Samuel; Corti, Gloria; Corvo, Marco; Costa Sobral, Cayo Mar; Couturier, Benjamin; Cowan, Greig; Craik, Daniel Charles; Crocombe, Andrew; Cruz Torres, Melissa Maria; Cunliffe, Samuel; Currie, Robert; D'Ambrosio, Carmelo; Da Cunha Marinho, Franciole; Dall'Occo, Elena; Dalseno, Jeremy; David, Pieter; Davis, Adam; De Aguiar Francisco, Oscar; De Bruyn, Kristof; De Capua, Stefano; De Cian, Michel; De Miranda, Jussara; De Paula, Leandro; De Serio, Marilisa; De Simone, Patrizia; Dean, Cameron Thomas; Decamp, Daniel; Deckenhoff, Mirko; Del Buono, Luigi; Demmer, Moritz; Dendek, Adam; Derkach, Denis; Deschamps, Olivier; Dettori, Francesco; Dey, Biplab; Di Canto, Angelo; Dijkstra, Hans; Dordei, Francesca; Dorigo, Mirco; Dosil Suárez, Alvaro; Dovbnya, Anatoliy; Dreimanis, Karlis; Dufour, Laurent; Dujany, Giulio; Dungs, Kevin; Durante, Paolo; Dzhelyadin, Rustem; Dziurda, Agnieszka; Dzyuba, Alexey; Déléage, Nicolas; Easo, Sajan; Ebert, Marcus; Egede, Ulrik; Egorychev, Victor; Eidelman, Semen; Eisenhardt, Stephan; Eitschberger, Ulrich; Ekelhof, Robert; Eklund, Lars; Ely, Scott; Esen, Sevda; Evans, Hannah Mary; Evans, Timothy; Falabella, Antonio; Farley, Nathanael; Farry, Stephen; Fay, Robert; Fazzini, Davide; Ferguson, Dianne; Fernandez Prieto, Antonio; Ferrari, Fabio; Ferreira Rodrigues, Fernando; Ferro-Luzzi, Massimiliano; Filippov, Sergey; Fini, Rosa Anna; Fiore, Marco; Fiorini, Massimiliano; Firlej, Miroslaw; Fitzpatrick, Conor; Fiutowski, Tomasz; Fleuret, Frederic; Fohl, Klaus; Fontana, Marianna; Fontanelli, Flavio; Forshaw, Dean Charles; Forty, Roger; Franco Lima, Vinicius; Frank, Markus; Frei, Christoph; Fu, Jinlin; Furfaro, Emiliano; Färber, Christian; Gallas Torreira, Abraham; Galli, Domenico; Gallorini, Stefano; Gambetta, Silvia; Gandelman, Miriam; Gandini, Paolo; Gao, Yuanning; Garcia Martin, Luis Miguel; García Pardiñas, Julián; Garra Tico, Jordi; Garrido, Lluis; Garsed, Philip John; Gascon, David; Gaspar, Clara; Gavardi, Laura; Gazzoni, Giulio; Gerick, David; Gersabeck, Evelina; Gersabeck, Marco; Gershon, Timothy; Ghez, Philippe; Gianì, Sebastiana; Gibson, Valerie; Girard, Olivier Göran; Giubega, Lavinia-Helena; Gizdov, Konstantin; Gligorov, V.V.; Golubkov, Dmitry; Golutvin, Andrey; Gomes, Alvaro; Gorelov, Igor Vladimirovich; Gotti, Claudio; Govorkova, Ekaterina; Grabalosa Gándara, Marc; Graciani Diaz, Ricardo; Granado Cardoso, Luis Alberto; Graugés, Eugeni; Graverini, Elena; Graziani, Giacomo; Grecu, Alexandru; Griffith, Peter; Grillo, Lucia; Gruberg Cazon, Barak Raimond; Grünberg, Oliver; Gushchin, Evgeny; Guz, Yury; Gys, Thierry; Göbel, Carla; Hadavizadeh, Thomas; Hadjivasiliou, Christos; Haefeli, Guido; Haen, Christophe; Haines, Susan; Hall, Samuel; Hamilton, Brian; Han, Xiaoxue; Hansmann-Menzemer, Stephanie; Harnew, Neville; Harnew, Samuel; Harrison, Jonathan; Hatch, Mark; He, Jibo; Head, Timothy; Heister, Arno; Hennessy, Karol; Henrard, Pierre; Henry, Louis; Hernando Morata, Jose Angel; van Herwijnen, Eric; Heß, Miriam; Hicheur, Adlène; Hill, Donal; Hombach, Christoph; Hopchev, P H; Hulsbergen, Wouter; Humair, Thibaud; Hushchyn, Mikhail; Hussain, Nazim; Hutchcroft, David; Idzik, Marek; Ilten, Philip; Jacobsson, Richard; Jaeger, Andreas; Jalocha, Pawel; Jans, Eddy; Jawahery, Abolhassan; Jiang, Feng; John, Malcolm; Johnson, Daniel; Jones, Christopher; Joram, Christian; Jost, Beat; Jurik, Nathan; Kandybei, Sergii; Kanso, Walaa; Karacson, Matthias; Kariuki, James Mwangi; Karodia, Sarah; Kecke, Matthieu; Kelsey, Matthew; Kenyon, Ian; Kenzie, Matthew; Ketel, Tjeerd; Khairullin, Egor; Khanji, Basem; Khurewathanakul, Chitsanu; Kirn, Thomas; Klaver, Suzanne; Klimaszewski, Konrad; Koliiev, Serhii; Kolpin, Michael; Komarov, Ilya; Koopman, Rose; Koppenburg, Patrick; Kosmyntseva, Alena; Kozachuk, Anastasiia; Kozeiha, Mohamad; Kravchuk, Leonid; Kreplin, Katharina; Kreps, Michal; Krokovny, Pavel; Kruse, Florian; Krzemien, Wojciech; Kucewicz, Wojciech; Kucharczyk, Marcin; Kudryavtsev, Vasily; Kuonen, Axel Kevin; Kurek, Krzysztof; Kvaratskheliya, Tengiz; Lacarrere, Daniel; Lafferty, George; Lai, Adriano; Lanfranchi, Gaia; Langenbruch, Christoph; Latham, Thomas; Lazzeroni, Cristina; Le Gac, Renaud; van Leerdam, Jeroen; Lees, Jean-Pierre; Leflat, Alexander; Lefrançois, Jacques; Lefèvre, Regis; Lemaitre, Florian; Lemos Cid, Edgar; Leroy, Olivier; Lesiak, Tadeusz; Leverington, Blake; Li, Yiming; Likhomanenko, Tatiana; Lindner, Rolf; Linn, Christian; Lionetto, Federica; Liu, Bo; Liu, Xuesong; Loh, David; Longstaff, Iain; Lopes, Jose; Lucchesi, Donatella; Lucio Martinez, Miriam; Luo, Haofei; Lupato, Anna; Luppi, Eleonora; Lupton, Oliver; Lusiani, Alberto; Lyu, Xiao-Rui; Machefert, Frederic; Maciuc, Florin; Maev, Oleg; Maguire, Kevin; Malde, Sneha; Malinin, Alexander; Maltsev, Timofei; Manca, Giulia; Mancinelli, Giampiero; Manning, Peter Michael; Maratas, Jan; Marchand, Jean François; Marconi, Umberto; Marin Benito, Carla; Marino, Pietro; Marks, Jörg; Martellotti, Giuseppe; Martin, Morgan; Martinelli, Maurizio; Martinez Santos, Diego; Martinez Vidal, Fernando; Martins Tostes, Danielle; Massacrier, Laure Marie; Massafferri, André; Matev, Rosen; Mathad, Abhijit; Mathe, Zoltan; Matteuzzi, Clara; Mauri, Andrea; Maurin, Brice; Mazurov, Alexander; McCann, Michael; McCarthy, James; McNab, Andrew; McNulty, Ronan; Meadows, Brian; Meier, Frank; Meissner, Marco; Melnychuk, Dmytro; Merk, Marcel; Merli, Andrea; Michielin, Emanuele; Milanes, Diego Alejandro; Minard, Marie-Noelle; Mitzel, Dominik Stefan; Mogini, Andrea; Molina Rodriguez, Josue; Monroy, Ignacio Alberto; Monteil, Stephane; Morandin, Mauro; Morawski, Piotr; Mordà, Alessandro; Morello, Michael Joseph; Moron, Jakub; Morris, Adam Benjamin; Mountain, Raymond; Muheim, Franz; Mulder, Mick; Mussini, Manuel; Müller, Dominik; Müller, Janine; Müller, Katharina; Müller, Vanessa; Naik, Paras; Nakada, Tatsuya; Nandakumar, Raja; Nandi, Anita; Nasteva, Irina; Needham, Matthew; Neri, Nicola; Neubert, Sebastian; Neufeld, Niko; Neuner, Max; Nguyen, Anh Duc; Nguyen, Thi Dung; Nguyen-Mau, Chung; Nieswand, Simon; Niet, Ramon; Nikitin, Nikolay; Nikodem, Thomas; Novoselov, Alexey; O'Hanlon, Daniel Patrick; Oblakowska-Mucha, Agnieszka; Obraztsov, Vladimir; Ogilvy, Stephen; Oldeman, Rudolf; Onderwater, Gerco; Otalora Goicochea, Juan Martin; Otto, Adam; Owen, Patrick; Oyanguren, Maria Aranzazu; Pais, Preema Rennee; Palano, Antimo; Palombo, Fernando; Palutan, Matteo; Panman, Jacob; Papanestis, Antonios; Pappagallo, Marco; Pappalardo, Luciano; Parker, William; Parkes, Christopher; Passaleva, Giovanni; Pastore, Alessandra; Patel, Girish; Patel, Mitesh; Patrignani, Claudia; Pearce, Alex; Pellegrino, Antonio; Penso, Gianni; Pepe Altarelli, Monica; Perazzini, Stefano; Perret, Pascal; Pescatore, Luca; Petridis, Konstantinos; Petrolini, Alessandro; Petrov, Aleksandr; Petruzzo, Marco; Picatoste Olloqui, Eduardo; Pietrzyk, Boleslaw; Pikies, Malgorzata; Pinci, Davide; Pistone, Alessandro; Piucci, Alessio; Playfer, Stephen; Plo Casasus, Maximo; Poikela, Tuomas; Polci, Francesco; Poluektov, Anton; Polyakov, Ivan; Polycarpo, Erica; Pomery, Gabriela Johanna; Popov, Alexander; Popov, Dmitry; Popovici, Bogdan; Poslavskii, Stanislav; Potterat, Cédric; Price, Eugenia; Price, Joseph David; Prisciandaro, Jessica; Pritchard, Adrian; Prouve, Claire; Pugatch, Valery; Puig Navarro, Albert; Punzi, Giovanni; Qian, Wenbin; Quagliani, Renato; Rachwal, Bartolomiej; Rademacker, Jonas; Rama, Matteo; Ramos Pernas, Miguel; Rangel, Murilo; Raniuk, Iurii; Ratnikov, Fedor; Raven, Gerhard; Redi, Federico; Reichert, Stefanie; dos Reis, Alberto; Remon Alepuz, Clara; Renaudin, Victor; Ricciardi, Stefania; Richards, Sophie; Rihl, Mariana; Rinnert, Kurt; Rives Molina, Vicente; Robbe, Patrick; Rodrigues, Ana Barbara; Rodrigues, Eduardo; Rodriguez Lopez, Jairo Alexis; Rodriguez Perez, Pablo; Rogozhnikov, Alexey; Roiser, Stefan; Rollings, Alexandra Paige; Romanovskiy, Vladimir; Romero Vidal, Antonio; Ronayne, John William; Rotondo, Marcello; Rudolph, Matthew Scott; Ruf, Thomas; Ruiz Valls, Pablo; Saborido Silva, Juan Jose; Sadykhov, Elnur; Sagidova, Naylya; Saitta, Biagio; Salustino Guimaraes, Valdir; Sanchez Mayordomo, Carlos; Sanmartin Sedes, Brais; Santacesaria, Roberta; Santamarina Rios, Cibran; Santimaria, Marco; Santovetti, Emanuele; Sarti, Alessio; Satriano, Celestina; Satta, Alessia; Saunders, Daniel Martin; Savrina, Darya; Schael, Stefan; Schellenberg, Margarete; Schiller, Manuel; Schindler, Heinrich; Schlupp, Maximilian; Schmelling, Michael; Schmelzer, Timon; Schmidt, Burkhard; Schneider, Olivier; Schopper, Andreas; Schubert, Konstantin; Schubiger, Maxime; Schune, Marie Helene; Schwemmer, Rainer; Sciascia, Barbara; Sciubba, Adalberto; Semennikov, Alexander; Sergi, Antonino; Serra, Nicola; Serrano, Justine; Sestini, Lorenzo; Seyfert, Paul; Shapkin, Mikhail; Shapoval, Illya; Shcheglov, Yury; Shears, Tara; Shekhtman, Lev; Shevchenko, Vladimir; Siddi, Benedetto Gianluca; Silva Coutinho, Rafael; Silva de Oliveira, Luiz Gustavo; Simi, Gabriele; Simone, Saverio; Sirendi, Marek; Skidmore, Nicola; Skwarnicki, Tomasz; Smith, Eluned; Smith, Iwan Thomas; Smith, Jackson; Smith, Mark; Snoek, Hella; Sokoloff, Michael; Soler, Paul; Souza De Paula, Bruno; Spaan, Bernhard; Spradlin, Patrick; Sridharan, Srikanth; Stagni, Federico; Stahl, Marian; Stahl, Sascha; Stefko, Pavol; Stefkova, Slavorima; Steinkamp, Olaf; Stemmle, Simon; Stenyakin, Oleg; Stevenson, Scott; Stoica, Sabin; Stone, Sheldon; Storaci, Barbara; Stracka, Simone; Straticiuc, Mihai; Straumann, Ulrich; Sun, Liang; Sutcliffe, William; Swientek, Krzysztof; Syropoulos, Vasileios; Szczekowski, Marek; Szumlak, Tomasz; T'Jampens, Stephane; Tayduganov, Andrey; Tekampe, Tobias; Tellarini, Giulia; Teubert, Frederic; Thomas, Eric; van Tilburg, Jeroen; Tilley, Matthew James; Tisserand, Vincent; Tobin, Mark; Tolk, Siim; Tomassetti, Luca; Tonelli, Diego; Topp-Joergensen, Stig; Toriello, Francis; Tournefier, Edwige; Tourneur, Stephane; Trabelsi, Karim; Traill, Murdo; Tran, Minh Tâm; Tresch, Marco; Trisovic, Ana; Tsaregorodtsev, Andrei; Tsopelas, Panagiotis; Tully, Alison; Tuning, Niels; Ukleja, Artur; Ustyuzhanin, Andrey; Uwer, Ulrich; Vacca, Claudia; Vagnoni, Vincenzo; Valassi, Andrea; Valat, Sebastien; Valenti, Giovanni; Vallier, Alexis; Vazquez Gomez, Ricardo; Vazquez Regueiro, Pablo; Vecchi, Stefania; van Veghel, Maarten; Velthuis, Jaap; Veltri, Michele; Veneziano, Giovanni; Venkateswaran, Aravindhan; Vernet, Maxime; Vesterinen, Mika; Viaud, Benoit; Vieira, Daniel; Vieites Diaz, Maria; Viemann, Harald; Vilasis-Cardona, Xavier; Vitti, Marcela; Volkov, Vladimir; Vollhardt, Achim; Voneki, Balazs; Vorobyev, Alexey; Vorobyev, Vitaly; Voß, Christian; de Vries, Jacco; Vázquez Sierra, Carlos; Waldi, Roland; Wallace, Charlotte; Wallace, Ronan; Walsh, John; Wang, Jianchun; Ward, David; Wark, Heather Mckenzie; Watson, Nigel; Websdale, David; Weiden, Andreas; Whitehead, Mark; Wicht, Jean; Wilkinson, Guy; Wilkinson, Michael; Williams, Mark Richard James; Williams, Matthew; Williams, Mike; Williams, Timothy; Wilson, Fergus; Wimberley, Jack; Wishahi, Julian; Wislicki, Wojciech; Witek, Mariusz; Wormser, Guy; Wotton, Stephen; Wraight, Kenneth; Wyllie, Kenneth; Xie, Yuehong; Xing, Zhou; Xu, Zhirui; Yang, Zhenwei; Yin, Hang; Yu, Jiesheng; Yuan, Xuhao; Yushchenko, Oleg; Zarebski, Kristian Alexander; Zavertyaev, Mikhail; Zhang, Liming; Zhang, Yanxi; Zhang, Yu; Zhelezov, Alexey; Zheng, Yangheng; Zhokhov, Anatoly; Zhu, Xianglei; Zhukov, Valery; Zucchelli, Stefano

    2017-02-06

    The decays $B^+\\rightarrow J/\\psi 3\\pi^+ 2\\pi^-$ and $B^+\\rightarrow \\psi(2S) \\pi^+\\pi^+\\pi^-$ are observed for the first time using a data sample corresponding to an integrated luminosity of $3.0fb^{-1}$, collected by the LHCb experiment in proton-proton collisions at the centre-of-mass energies of 7 and 8 TeV. The branching fractions relative to that of $B^+ \\rightarrow \\psi(2S)K^+$ are measured to be \\begin{eqnarray*} \\frac {\\mathcal{B}\\left( B^+\\rightarrow J/\\psi 3\\pi^+ 2\\pi^- \\right)} {\\mathcal{B}\\left( B^+ \\rightarrow \\psi(2S)K^+ \\right)} & = & \\left( 1.88\\pm0.17\\pm0.09\\right)\\times10^{-2}, \\\\ \\frac {\\mathcal{B}\\left( B^+\\rightarrow \\psi(2S) \\pi^+\\pi^+\\pi^- \\right)} {\\mathcal{B}\\left( B^+ \\rightarrow \\psi(2S)K^+ \\right) } & = & \\left( 3.04\\pm0.50\\pm0.26\\right)\\times10^{-2}, \\end{eqnarray*} where the first uncertainties are statistical and the second are systematic.

  13. Studies on 2-Arylhydrazononitriles: Synthesis of 3-Aryl-2-arylhydrazopropanenitriles and Their Utility as Precursors to 2-Substituted Indoles, 2-Substituted-1,2,3-Triazoles, and 1-Substituted Pyrazolo[4,3-d]pyrimidines

    Directory of Open Access Journals (Sweden)

    Khaled D. Khalil

    2012-10-01

    Full Text Available Coupling of 2-benzylmalononitrile with aromatic diazonium salts afforded 3-phenyl-2-arylhydrazonopropanenitriles 4a,b, which were rearranged into 2-cyanoindoles 5a,b upon heating with ZnCl2 in the presence of glacial acetic acid. The produced indole derivatives 5a,b can be successfully used as valuable precursors to synthesize 1,2,4-oxadiazolylindoles 8a,b. The reaction of arylhydrazononitriles 4a,b with hydroxylamine afforded an amidoximes 9a,b that could be cyclized into 1,2,3-triazole-4-amines 10a,b. In addition, 4a,b could be converted into 4-aminopyrazoles 12a,b via condensation with chloroacetonitrile in the presence of triethylamine as a basic catalyst. Finally, compounds 12a,b were refluxed with dimethylformamide dimethylacetal (DMFDMA to afford amidines 13a,b that were readily cyclized to the corresponding pyrazolo[4,3-d]pyrimidines 14a,b when refluxed with ammonium acetate.

  14. Superacid univalent metal phosphites (MH2PO3)2·H3PO3 (M Rb, Tl+) and MH2PO3·H3PO3 (M = K, Cs): synthesis and structure

    International Nuclear Information System (INIS)

    Kosterina, E.V.; Troyanov, S.I.; Aslanov, L.A.; Kemnits, Eh.

    2001-01-01

    Crystal superacid phosphites α-CsH 2 PO 3 ·H 3 PO 3 (1) and β-CsH 2 PO 3 ·H 3 PO 3 (2) were prepared by means of interaction between cesium carbonate and phosphoric acid excess. The structure of the compounds, i.e.: 1-rhombic crystal system, sp.gr. P2 1 2 1 2 1 , a = 6.033 (1), b = 6.444 (1), c = 18.345 (4) A: 2-monoclinic crystal system, sp.gr. C2/c, a = 9.990 (3), b = 12.197 (4), c = 6.866 (2) A, β = 118.14 (3) deg, was determined by the method of X-ray diffraction analysis of monocrystals at 150 K. Comparative analysis of the crystal structure and hydrogen bond systems in acid phosphites of different composition was conducted [ru

  15. Thermal Expansion Anomaly and Spontaneous Magnetostriction of Y2Fe14Al3 Compound

    International Nuclear Information System (INIS)

    Yan-Ming, Hao; Xin-Yuan, Jiang; Chun-Jing, Gao; Yan-Zhao, Wu; Yan-Yan, Zhang

    2009-01-01

    The structure and magnetic properties of Y 2 Fe 14 Al 3 compound are investigated by means of x-ray diffraction and magnetization measurements. The Y 2 Fe 14 Al 3 compound has a hexagonal Th 2 Ni 17 -type structure. Negative thermal expansion is found in Y 2 Fe 14 Al 3 compound in the temperature range from 403 to 491K by x-ray dilatometry. The coefficient of the average thermal expansion is α-bar = –2.54 × 10 −5 K −1 . The spontaneous magnetostrictive deformations from 283 to 470K are calculated by means of the differences between the experimental values of the lattice parameters and the corresponding values extrapolated from the paramagnetic range. The result shows that the spontaneous volume magnetostrictive deformation ω S decreases from 5.74 × 10 −3 to nearly zero with temperature increasing from 283 to 470 K, the spontaneous linear magnetostrictive deformation λ c along the c-axis is larger than the spontaneous linear magnetostrictive deformation λ a in basal-plane in the same temperature below 350 K

  16. Comprehensive study of electronic polarizability and band gap of B2O3–Bi2O3–ZnO–SiO2 glass network

    Directory of Open Access Journals (Sweden)

    Iskandar Shahrim Mustafa

    2017-10-01

    Full Text Available Quaternary glasses were successfully fabricated using melt quenching technique based on the chemical compound composition (xBi2O3–(0.5−x ZnO–(0.2B2O3–(0.3SiO2, where (x=0.1, 0.2, 0.3, 0.4, 0.45 mole. The sources of SiO2 was produced from rice husk ash (RHA at 99.36% of SiO2. The Urbach energy was increased from 0.16eV to the 0.29eV as the mole of Bi2O3 increased in the glass structure. The indirect energy band gap is indicated in decrement pattern with 3.15eV towards 2.51eV. The results of Urbach energy and band gap energy that were obtained are due to the increment of Bi3+ ion in the glass network. The refractive indexes for the prepared glasses were evaluated at 2.36 to 2.54 based on the Lorentz–Lorentz formulation which correlated to the energy band gap. The calculated of molar polarizability, electronic polarizability and optical basicity exemplify fine complement to the Bi2O3 addition in the glass network. The glass sample was indicated in amorphous state.

  17. The covalent effect on the energy levels of d3 ions in tetragonal compounds

    International Nuclear Information System (INIS)

    Li, Dong-Yang; Du, Mao-Lu

    2015-01-01

    For d 3 ions in covalent compounds with tetragonal symmetry, this paper presents a complete energy matrix, in which the different covalence of t 2 and e orbitals is considered not only in the electrostatic repulsions part of energy matrix elements but also in the crystal-field potential part of energy matrix elements. With taking and no taking the crystal field parameter B 00 0 into account, the effect of covalence on the energy levels of d 3 ions system were investigated, respectively. The investigation shows that it is very necessary for considering the different covalence of t 2 and e orbitals in both electrostatic repulsions part and crystal-field potential part when the optical properties of d 3 ions in strong covalent compounds with tetragonal symmetry is investigated. On the other hand, the crystal field parameter B 00 0 has a significant effect on the energy levels, and should be considered in investigations of d 3 ions in strong covalent compounds with tetragonal symmetry. Application to calculating the energy levels for Co 2+ in CdGa 2 Se 4 , the calculated results are in agreement with the experiment data

  18. Thermal expansion and strength characteristics of interatomic bonds in melts of A3 B5 (Al Sb, In Sb, Ga Sb, In As, Ga As) compounds

    International Nuclear Information System (INIS)

    Glazov, V.M.; Shchelikov, O.D.

    1998-01-01

    Temperature dependence of specific volume of the A 3 B 5 compounds melts is studied thermometrically and through the method of the penetrating γ radiation. Evaluation of melts thermal expansion coefficients under different temperatures is carried out. Estimates of the Debye characteristic temperatures and mean square dynamic shifts of atoms in the close order structure of the A 3 B 5 compounds melts are conducted on the basis of the obtained results

  19. Composition of the volatile compounds from Aniba canelilla (H. B. K. Mez. extracted by CO2 in the supercritical state

    Directory of Open Access Journals (Sweden)

    Janete H. Y. Vilegas

    Full Text Available The volatile compounds obtained by SFE-CO2 (supercritical fluid extraction utilizing CO2 from the barks of Aniba canelilla (H. B. K. Mez. (Lauraceae were analyzed by HRGC-FID (high resolution gas chromatography - flame ionization detector and HRGC-MS (high resolution gas chromatography -mass spectrometry. Phenylpropanoids and lower amounts of sesquiterpenoids, representing ca. 97% of the total oil, were identified. The main compound, 2-phenylnitroethane, corresponds to 71,12% of the total oil.

  20. Luminescence, scintillation, and energy transfer in SiO{sub 2}-Al{sub 2}O{sub 3}-B{sub 2}O{sub 3}-Gd{sub 2}O{sub 3}:Ce{sup 3+},Pr{sup 3+} glasses

    Energy Technology Data Exchange (ETDEWEB)

    Lertloypanyachai, Prapon; Chewpraditkul, Weerapong; Pattanaboonmee, Nakarin [Department of Physics, King Mongkut' s University of Technology Thonburi, Bangkok (Thailand); Chen, Danping [Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai (China); Babin, Vladimir; Beitlerova, Alena; Nikl, Martin [Institute of Physics, AS CR, Prague (Czech Republic)

    2017-09-15

    Ce{sup 3+},Pr{sup 3+}-codoped SiO{sub 2}-Al{sub 2}O{sub 3}-B{sub 2}O{sub 3}-Gd{sub 2}O{sub 3} glasses (SABG:Ce,Pr) were prepared by melt quenching under a CO reducing atmosphere. Luminescence properties were investigated under UV and X-ray excitations. A dominant emission band at 430 nm belonging to the Ce{sup 3+}:5d{sub 1} → 4f transition was observed in the photo- and radio-luminescence spectra. The energy transfer occurs from this Ce{sup 3+} band toward the {sup 3}P{sub J} levels of Pr{sup 3+} with an efficiency of up to 24%, followed by the reduction of integrated luminescence intensity with an increasing Pr{sup 3+} concentration. This result is attributed to the increase in the reabsorption of Ce{sup 3+} luminescence and the non-radiative energy transfer toward the {sup 3}P{sub J} levels of Pr{sup 3+}. The cross-relaxation process within the Pr{sup 3+} pairs can further diminish the total luminescence yield at high Pr{sup 3+} concentrations. The integral scintillation efficiency and light yield measurements were carried out and compared to the reference Bi{sub 4}Ge{sub 3}O{sub 12} (BGO) crystal. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Magnetic and transport properties of EuNi(Si1-xGex)3 compounds

    International Nuclear Information System (INIS)

    Uchima, K; Takaesu, Y; Akamine, H; Kakihana, M; Tomori, K; Uejo, T; Teruya, A; Nakamura, A; Hedo, M; Nakama, T; Yagasaki, K; Matsubayashi, K; Uwatoko, Y

    2014-01-01

    The magnetization M, electrical resistivity ρ, thermopower S and specific heat C of EuNi(Si 1-x Ge x ) 3 compounds have been measured at temperatures from 2 to 300 K. For the compounds of EuNi(Si 1-x Ge x ) 3 , we obtained an effective magnetic moment of μ eff ∼ 7.7 μ B , which is close to the divalent Eu value of μ eff =7.94 μ B . All compounds of EuNi(Si 1-x Ge x ) 3 order antiferromagnetically. The Néel temperature T N decreases monotonously with increasing the Ge concentration x from T N =49 K for EuNiSi 3 to T N =14 K for EuNiGe 3 . In the low temperature region below T N , anomalies corresponding to an additional magnetic phase transition into ferromagnetic state for compounds with x < 0.3, and into another antiferromagnetic for x > 0.3 were observed. The Curie temperature T C rapidly decreases with increasing x and vanishes at x ≈ 0.3. It is found that the magnetic phase transition temperatures of T N and T C in EuNi(Si 1-x Ge x ) 3 are strongly connected with the change of volume induced by the atomic substitution of Si by Ge

  2. Microsomal cytochrome P450-3A4 (CYP3A4) nanobiosensor for the determination of 2,4-dichlorophenol-An endocrine disruptor compound

    International Nuclear Information System (INIS)

    Hendricks, Nicolette R.; Waryo, Tesfaye T.; Arotiba, Omotayo; Jahed, Nazeem; Baker, Priscilla G.L.; Iwuoha, Emmanuel I.

    2009-01-01

    Cytochrome P450-3A4 (CYP3A4) is a monooxygenase enzyme that plays a major role in the detoxification of bioactive compounds and hydrophobic xenobiotics (e.g. medicines, drugs, environmental pollutants, food supplements and steroids). Physiologically the monooxygenation reactions of this class II, microsomal, b-type heme enzyme, usually requires cytochrome P450 reductase, NADPH. A novel CYP3A4 biosensor system that essentially simplified the enzymatic redox processes by allowing electron transfer between the electrode and the enzyme redox centre to occur, without any need for the physiological redox partners, was developed for the detection of 2,4-dichlorophenol (2,4-DCP), a priority environmental pollutant and an endocrine disruptor. The biosensor, GC/Naf-Co(Sep) 3+ /CYP3A4/Naf, was constructed by encapsulating CYP3A4 in a Nafion-cobalt (III) sepulchrate (Naf-Co(Sep) 3+ ) composite film on a glassy carbon (GC) electrode. The responses of the biosensor to 2,4-dichlorophenol, erythromycin (CYP3A4 native substrate) and ketoconazole (CYP 3A4 natural inhibitor) were studied by cyclic and square wave voltammetric techniques. The detection limit (DL) of the biosensor for 2,4-dichlorophenol was 0.043 μg L -1 , which is by an order of magnitude lower than the EU limit (0.3 μg L -1 ) for any pesticide compound in ground water. The biosensor's DL is lower than the U.S. Environmental Protection Agency's drinking water equivalent level (DWEL) value for 2,4-DCP, which is 2 μg L -1

  3. Reactions of 5-Aroylmethylene-3-benzyl-4-oxo-2-thioxo-1,3-thiazolidines with Nitrile Oxides

    Directory of Open Access Journals (Sweden)

    Ahmed S. A. Youssef

    2001-05-01

    Full Text Available E,Z-5-Aroylmethylene-3-benzyl-4-oxo-2-thioxo-1,3-thiazolidines (3a-c react with 4-methoxy and 4-chlorophenylnitrile oxides (4a and b in pyridine solution to afford one or more of the following compounds: Z-3, Z-2,4-dioxo analogues 5 and 3,6-diaryl-1,4,2,5-dioxadiazines (6a-b. The interconversion route is discussed and the structures of all of the synthesised compounds are proven by microanalytical and spectral data.

  4. Discovery of C-3 Tethered 2-oxo-benzo[1,4]oxazines as Potent Antioxidants: Bio-Inspired Based Design, Synthesis, Biological Evaluation, Cytotoxic, and in Silico Molecular Docking Studies

    Directory of Open Access Journals (Sweden)

    Vashundhra Sharma

    2018-03-01

    Full Text Available The discovery of C-3 tethered 2-oxo-benzo[1,4]oxazines as potent antioxidants is disclosed. All the analogs 20a-20ab have been synthesized via “on water” ultrasound-assisted irradiation conditions in excellent yields (upto 98%. All the compounds have been evaluated for their in vitro antioxidant activities using DPPH free radical scavenging assay as well as FRAP assay. The result showed promising antioxidant activities having IC50 values in the range of 4.74 ± 0.08 to 92.20 ± 1.54 μg/mL taking ascorbic acid (IC50 = 4.57 μg/mL as standard reference. In this study, compounds 20b and 20t, the most active compound of the series, showed IC50 values of 6.89 ± 0.07 μg/mL and 4.74 ± 0.08 μg/mL, respectively in comparison with ascorbic acid. In addition, the detailed SAR study shows that electron-withdrawing group increases antioxidant activity and vice versa. Furthermore, in the FRAP assay, eight compounds (20c, 20j, 20m, 20n, 20r, 20u, 20z, and 20aa were found more potent than standard reference BHT (C0.5FRAP = 546.0 ± 13.6 μM. The preliminary cytotoxic study reveals the non-toxic nature of active compounds 20b and 20t in non-cancerous 3T3 fibroblast cell lines in MTT assay up to 250 μg/mL concentration. The results were validated via carrying out in silico molecular docking studies of promising compounds 20a, 20b, and 20t in comparison with standard reference. To the best of our knowledge, this is the first detailed study of C-3 tethered 2-oxo-benzo[1,4]oxazines as potential antioxidant agents.

  5. Standard enthalpies of formation of selected Rh2YZ Heusler compounds

    International Nuclear Information System (INIS)

    Yin, Ming; Nash, Philip

    2015-01-01

    The standard enthalpies of formation (Δ f H°) of selected ternary Rh-based Rh 2 YZ (Y = Cu, Fe, Mn, Ni, Ru, Ti, V; Z = Al, Ga, In, Si, Ge, Sn) compounds were measured using high temperature direct reaction calorimetry. The measured standard enthalpies of formation (in kJ/mol of atoms) are, for the Heusler compound Rh 2 MnSn (−40.1 ± 3.6), for the B2-structured compounds: Rh 2 FeAl (−48.5 ± 2.9); Rh 2 MnAl (−72.4 ± 2.7); Rh 2 MnGa (−55.3 ± 2.0); Rh 2 MnIn (−35.3 ± 1.9), for the tetragonal compounds: Rh 2 FeSn (−28.9 ± 1.3); Rh 2 TiAl (−97.6 ± 2.2); Rh 2 TiGa (−79.0 ± 1.8); Rh 2 TiSn (−74.7 ± 3.1). Values are compared with those from first principles calculations in published papers and the Open Quantum Materials Database (OQMD). Lattice parameters of these compounds are determined using X-ray diffraction analysis (XRD). Microstructures were characterized using scanning electron microscopy (SEM) and Energy Dispersive Spectroscopy (EDS). - Highlights: • Standard enthalpies of formation of Rh 2 YZ were measured using a drop calorimeter. • Measured enthalpies agree with first principles data in general. • Lattice parameters and related phase relationships were consistent with literature data. • Rh 2 TiSn of tI8 structure were reported for the first time.

  6. Weak Activity of Haloalkane Dehalogenase LinB with 1,2,3-Trichloropropane Revealed by X-Ray Crystallography and Microcalorimetry▿

    OpenAIRE

    Monincová, Marta; Prokop, Zbyněk; Vévodová, Jitka; Nagata, Yuji; Damborský, Jiří

    2007-01-01

    1,2,3-Trichloropropane (TCP) is a highly toxic and recalcitrant compound. Haloalkane dehalogenases are bacterial enzymes that catalyze the cleavage of a carbon-halogen bond in a wide range of organic halogenated compounds. Haloalkane dehalogenase LinB from Sphingobium japonicum UT26 has, for a long time, been considered inactive with TCP, since the reaction cannot be easily detected by conventional analytical methods. Here we demonstrate detection of the weak activity (kcat = 0.005 s−1) of Li...

  7. Spectral Analysis of 3-(Adamantan-1-yl)-4-Ethyl-1-[(4-Phenylpiperazin-1-yl) Methyl]-1 H-1,2,4-Triazole-5(4 H)-Thione

    Science.gov (United States)

    Mindarava, Y. L.; Shundalau, M. B.; Al-Wahaibi, L. H.; El-Emam, A. A.; Matsukovich, A. S.; Gaponenko, S. V.

    2018-05-01

    Vibrational IR (3200-650 cm-1) and Raman spectra (3200-150 cm-1) of adamantane-containing 3-(adamantan-1-yl)-4-ethyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione, which is promising for drug design, were examined. The UV/Vis spectrum (450-200 nm) of the compound in EtOH was measured. Full geometry optimization using density functional theory (DFT) in the B3LYP/cc-pVDZ approximation allowed the equilibrium configuration of the molecule to be determined and IR and Raman spectra to be calculated. Based on these, the experimental vibrational IR and Raman spectra were interpreted and the biological activity indices were predicted. The UV/Vis spectrum of the title compound was simulated at the time-dependent DFT/CAM-B3LYP/cc-pVDZ level with and without solvent effects and at the ab initio multi-reference perturbation theory XMCQDPT2 level. The UV/Vis spectrum that was simulated using the multi-reference XMCQDPT2 approximation agreed very successfully with the experimental data, in contrast to the single-reference DFT method. This was probably a consequence of intramolecular charge transfer.

  8. Spectral Analysis of 3-(Adamantan-1-yl)-4-Ethyl-1-[(4-Phenylpiperazin-1-yl) Methyl]-1H-1,2,4-Triazole-5(4H)-Thione

    Science.gov (United States)

    Mindarava, Y. L.; Shundalau, M. B.; Al-Wahaibi, L. H.; El-Emam, A. A.; Matsukovich, A. S.; Gaponenko, S. V.

    2018-05-01

    Vibrational IR (3200-650 cm-1) and Raman spectra (3200-150 cm-1) of adamantane-containing 3-(adamantan-1-yl)-4-ethyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione, which is promising for drug design, were examined. The UV/Vis spectrum (450-200 nm) of the compound in EtOH was measured. Full geometry optimization using density functional theory (DFT) in the B3LYP/cc-pVDZ approximation allowed the equilibrium configuration of the molecule to be determined and IR and Raman spectra to be calculated. Based on these, the experimental vibrational IR and Raman spectra were interpreted and the biological activity indices were predicted. The UV/Vis spectrum of the title compound was simulated at the time-dependent DFT/CAM-B3LYP/cc-pVDZ level with and without solvent effects and at the ab initio multi-reference perturbation theory XMCQDPT2 level. The UV/Vis spectrum that was simulated using the multi-reference XMCQDPT2 approximation agreed very successfully with the experimental data, in contrast to the single-reference DFT method. This was probably a consequence of intramolecular charge transfer.

  9. 14 CFR Appendix B to Part 382 - Cross-Reference Table

    Science.gov (United States)

    2010-01-01

    ... 14 Aeronautics and Space 4 2010-01-01 2010-01-01 false Cross-Reference Table B Appendix B to Part 382 Aeronautics and Space OFFICE OF THE SECRETARY, DEPARTMENT OF TRANSPORTATION (AVIATION PROCEEDINGS...: Old and New Rules Old section(382.x) New section(382.x) Subject General provisions: 1 1 Purpose. 3 7...

  10. Reaction between ethylenediamine and acetone on a platinum(II) complex. Crystal structure of [PtCl(en)(PBu3)][PtCl(ien)(PBu3)]Cl2 x CH3COCH3

    International Nuclear Information System (INIS)

    Kozelka, J.; Bois, C.

    1988-01-01

    The synthesis of [PtCl(en)(PBu 3 )][PtCl(ien)(PBu 3 )]Cl 2 CH 3 COCH 3 (en = ethylenediamine and ien = N-iso-propylideneethylenediamine) is reported herein. The crystal structure of the compound determined by x-ray absorption analysis and 1 H and 31 P NMR spectral data of the compound are reported. 11 references, 2 figures, 3 tables

  11. New silicate-germanate Cs2Pb2[(Si0.6Ge0.4)2O7] from the series A2Pb2[B2O7], A = K, Cs, B = Si, Ge with the umbrella-like [PbO3]4- group

    Science.gov (United States)

    Belokoneva, Elena L.; Morozov, Ivan A.; Volkov, Anatoly S.; Dimitrova, Olga V.; Stefanovich, Sergey Yu.

    2018-04-01

    New silicate-germanate Cs2Pb2[(Si0.6Ge0.4)2O7] was synthesized in multi-components hydrothermal solution with 20 w.% concentration of Cs2CO3 mineralizer, pH = 10. Novel mixed compound belongs to the structure type A2Pb2[B2O7] previously indicated for powders with A = K, B=Si or Ge. Singe crystal structure determination of Cs2Pb2[(Si0.6Ge0.4)2O7] revealed the need for the correction of the space group of the earlier suggested structural model from P-3 to P-3m1, as well as for the splitting of the Pb-atom position. Umbrella-like groups [PbO3]4- are located between [(Si,Ge)O4]4- tetrahedra in mica-like honeycomb layers and play the role of tetrahedra with the Pb-lone-pair as the forth apex. Crystal chemical comparison revealed similarities and differences with the classical structure type of α-celsian Ba[Al2Si2O8] with the tetrahedral double layer. Recently investigated nonlinear optical acentric borates Pb2(BO3)(NO3) and Pb2(BO3)Cl are both related to this structural type, possessing umbrella-like groups [PbO3]4- and honeycomb layers [Pb2(BO3)]+ with the BO3-triangles on the tetrahedral positions.

  12. 2-[1-(Methylsulfanylnaphtho[2,1-b]furan-2-yl]acetic acid

    Directory of Open Access Journals (Sweden)

    Uk Lee

    2008-02-01

    Full Text Available The title compound, C15H12O3S, was prepared by alkaline hydrolysis of ethyl 2-{1-(methylsulfanylnaphtho[2,1-b]furan-2-yl}acetate. The crystal structure is stabilized by CH2—H...π interactions between the methyl H atoms of the methylsulfanyl substituent and the central benzene ring of the naphthofuran system, and by inversion-related intermolecular O—H...O hydrogen bonds between the carboxyl groups.

  13. Pyridine group assisted addition of diazo-compounds to imines in the 3-CC reaction of 2-aminopyridines, aldehydes, and diazo-compounds.

    Science.gov (United States)

    Gulevich, Anton V; Helan, Victoria; Wink, Donald J; Gevorgyan, Vladimir

    2013-02-15

    A novel three-component coupling (3-CC) reaction of 2-aminoazines, aromatic aldehydes, and diazo-compounds producing polyfunctional β-amino-α-diazo-compounds has been developed. The reaction features an unprecedented heterocycle-assisted addition of a diazo-compound to an imine. The obtained diazoesters were efficiently converted into valuable heterocycles as well as β-amino acid derivatives.

  14. Synthesis and crystal structure of terbium(III) meta-oxoborate Tb(BO{sub 2}){sub 3} ({identical_to} TbB{sub 3}O{sub 6}); Synthese und Kristallstruktur von Terbium(III)-meta-Oxoborat Tb(BO{sub 2}){sub 3} ({identical_to} TbB{sub 3}O{sub 6})

    Energy Technology Data Exchange (ETDEWEB)

    Nikelski, Tanja; Schleid, Thomas [Institut fuer Anorganische Chemie der Universitaet Stuttgart (Germany)

    2003-06-01

    The terbium meta-oxoborate Tb(BO{sub 2}){sub 3} ({identical_to} TbB{sub 3}O{sub 6}) is obtained as single crystals by the reaction of terbium, Tb{sub 4}O{sub 7} and TbCl{sub 3} with an excess of B{sub 2}O{sub 3} in gastight sealed platinum ampoules at 950 C after three weeks. The compound appears to be air- and water-resistant and crystallizes as long, thin, colourless needles which tend to growth-twinning due to their marked fibrous habit. The crystal structure of Tb(BO{sub 2}){sub 3} (orthorhombic, Pnma; a = 1598.97(9), b = 741.39(4), c = 1229.58(7) pm; Z = 16) contains strongly corrugated oxoborate layers {sub {infinity}}{sup 2}{l_brace}(BO{sub 2}){sup -}{r_brace} built of vertex-linked [BO{sub 4}]{sup 5-} tetrahedra (d(B-O) = 143 - 154 pm, and angsph;(O-B-O) = 102-115 ) which spread out parallel (100). The four crystallographically different Tb{sup 3+} cations all exhibit coordination numbers of eight towards the oxygen atoms (d(Tb-O) = 228-287 pm). The corresponding metal cation polyhedra [TbO{sub 8}]{sup 13+} too convene to layers (composition: {sub {infinity}}{sup 2}{l_brace}(Tb{sub 2}O{sub 11}){sup 16-}{r_brace}) which are likewise oriented parallel to the (100) plane. (Abstract Copyright [2003], Wiley Periodicals, Inc.) [German] Das Terbium-meta-Oxoborat Tb(BO{sub 2}){sub 3} ({identical_to} TbB{sub 3}O{sub 6}) entsteht einkristallin bei der Reaktion von Terbium, Tb{sub 4}O{sub 7} und TbCl{sub 3} mit einem Ueberschuss von B{sub 2}O{sub 3} in gasdicht verschlossenen Platinampullen nach drei Wochen bei 950 C. Die Verbindung ist luft- und wasserstabil und faellt in langen, duennen, farblosen Nadeln an, die aufgrund ihres ausgepraegt faserigen Habitus zur Wachstumsverzwillingung neigen. Die Kristallstruktur von Tb(BO{sub 2}){sub 3} (orthorhombisch, Pnma; a = 1598, 97(9), b = 741, 39(4), c = 1229, 58(7) pm; Z = 16) enthaelt parallel (100) verlaufende, stark gewellte Oxoborat-Schichten {sub {infinity}}{sup 2}{l_brace}(BO{sub 2}){sup -}{r_brace} aus

  15. Synthesis, crystal structure determination, thermal and magnetic properties of the new Cu{sub 0.73}Ni{sub 0.27}(HSeO{sub 3}){sub 2} compound

    Energy Technology Data Exchange (ETDEWEB)

    Hentech, I., E-mail: hentechimen@yahoo.fr [Laboratoire des Sciences des Matériaux et de l' Environnement, Faculté des Sciences de Sfax, BP 1171, Université de Sfax, 3000 (Tunisia); CMTR, ICMPE, UMR7182, CNRS – Université Paris Est Créteil, 2-8 rue Henri Dunant, F-94320 Thiais (France); Zehani, K. [CMTR, ICMPE, UMR7182, CNRS – Université Paris Est Créteil, 2-8 rue Henri Dunant, F-94320 Thiais (France); Kabadou, A.; Ben Salah, A.; Loukil, M. [Laboratoire des Sciences des Matériaux et de l' Environnement, Faculté des Sciences de Sfax, BP 1171, Université de Sfax, 3000 (Tunisia); Bessais, L. [CMTR, ICMPE, UMR7182, CNRS – Université Paris Est Créteil, 2-8 rue Henri Dunant, F-94320 Thiais (France)

    2017-01-15

    A novel three-dimensional Cu{sub 0.73}Ni{sub 0.27}(HSeO{sub 3}){sub 2} compound was prepared from an aqueous solution. This compound crystallizes in the monoclinic system with P2{sub 1}/n space group and with the following cell parameters: a=6.4379(3) Å; b=7.3555(3) Å; c=5.7522(3) Å; β=93.4341(1)°; V=271.90(2) Å{sup 3} and Z=2. The reported material has been structurally characterized by X-ray powder diffraction and confirmed by scanning electron microscope and energy dispersive spectroscopy (MEB/EDS) analysis. The copper/nickel atom is surrounded by an octahedron coordination of oxygen atoms from sex hydrogenoselenites anions. The presence of (HSeO{sub 3}){sup −} has been further confirmed by IR spectroscopy and this compound exhibits a phase transition at 356 K, this transition has been detected by differential scanning calorimetry and TG-DTA measurement. The magnetic property of this material was determined. The ferromagnetic ordering is further confirmed by the magnetic field dependence of the magnetization (Hysteresis loop) at 10 K. The substitution of Cu by Ni induces a ferro-paramagnetic transition at T=31 K. Field cooled (FC) and Zero field cooled (ZFC) magnetization measurements under an applied field of 100 Oe in the temperature range of 10–300 K were performed. These measurements have been resulted the blocking temperature (T{sub B}) at around 25 K. - Highlights: • A novel three-dimensional Cu{sub 0.73}Ni{sub 0.27}(HSeO{sub 3}){sub 2} compound was prepared from an aqueous solution. • Magnetic measurements reveal the occurrence of weak ferromagnetism at low temperature for this compound. • The substitution of Cu by Ni induces a ferro-paramagnetic transition at T=31 K.

  16. Isolation and Characterization of Protein Tyrosine Phosphatase 1B (PTP1B Inhibitory Polyphenolic Compounds From Dodonaea viscosa and Their Kinetic Analysis

    Directory of Open Access Journals (Sweden)

    Zia Uddin

    2018-03-01

    Full Text Available Diabetes mellitus is one of a major worldwide concerns, regulated by either defects in secretion or action of insulin, or both. Insulin signaling down-regulation has been related with over activity of protein tyrosine phosphatase 1B (PTP1B enzyme, which has been a promising target for the treatment of diabetes mellitus. Herein, activity guided separation of methanol extract (95% of Dodonaea viscosa aerial parts afforded nine (1-9 polyphenolic compounds, all of them were identified through spectroscopic data including 2D NMR and HREIMS. Subsequently, their PTP1B inhibitory potentials were evaluated, in which all of the isolates exhibited significant dose-dependent inhibition with IC50 13.5–57.9 μM. Among them, viscosol (4 was found to be the most potent compound having IC50 13.5 μM. In order to unveil the mechanistic behavior, detailed kinetic study was carried out, in which compound 4 was observed as a reversible, and mixed type I inhibitor of PTP1B with inhibitory constant (Ki value of 4.6 μM. Furthermore, we annotated the major metabolites through HPLC-DAD-ESI/MS analysis, in which compounds 3, 6, 7, and 9 were found to be the most abundant metabolites in D. viscosa extract.

  17. Isolation and characterization of protein tyrosine phosphatase 1B (PTP1B) inhibitory polyphenolic compounds from Dodonaea viscosa and their kinetic analysis

    Science.gov (United States)

    Uddin, Zia; Song, Yeong Hun; Ullah, Mahboob; Li, Zuopeng; Kim, Jeong Yoon; Park, Ki Hun

    2018-03-01

    Diabetes mellitus is one of a major worldwide concerns, regulated by either defects in secretion or action of insulin, or both. Insulin signaling down-regulation has been related with over activity of protein tyrosine phosphatase 1B (PTP1B) enzyme, which has been a promising target for the treatment of diabetes mellitus. Herein, activity guided separation of methanol extract (95%) of Dodonaea viscosa aerial parts afforded nine (1-9) polyphenolic compounds, all of them were identified through spectroscopic data including 2D NMR and HREIMS. Subsequently, their PTP1B inhibitory potentials were evaluated, in which all of the isolates exhibited significant dose-dependent inhibition with IC50 13.5-57.9 μM. Among them, viscosol (4) was found to be the most potent compound having IC50 13.5 μM. In order to unveil the mechanistic behavior, detailed kinetic study was carried out, in which compound 4 was observed as a reversible, and mixed type I inhibitor of PTP1B with inhibitory constant (Ki) value of 4.6 μM. Furthermore, we annotated the major metabolites through HPLC-DAD-ESI/MS analysis, in which compounds 3, 6, 7 and 9 were found to be the most abundant metabolites in D.viscosa extract.

  18. Oxidative addition of diphenyl disulfide across a Ta=Ta bond. Preparation and characterization of [TaCl3(Me2S)]2(μ-SPh)2

    International Nuclear Information System (INIS)

    Campbell, G.C.; Canich, J.A.M; Cotton, F.A.; Duraj, S.A.; Haw, J.F.

    1986-01-01

    The tantalum complex (SMe 2 )Cl 2 Ta(μ-Cl) 2 (μ-SMe 2 )TaCl 2 (SMe 2 ), possessing a sigma 2 π 2 Ta=Ta double bond, reacts readily with PhSSPh to give (SMe 2 )Cl 3 Ta(μ-SPh) 2 TaCl 2 (SMe 2 ). In this reaction, the starting material loses the bridging SMe 2 ligand and two chloride bridges are broken while only two new SPh bridges are formed in the final product. This oxidative-addition reaction of the S-S single bond to the Ta=Ta double bond converts the face-sharing bioctahedron structure of the starting compound to an edge-sharing bioctahedron structure in the final dimer, with concomitant change of the oxidation state of tantalum from III to IV. The product is the first example of a d 1 -d 1 ditantalum thiolate-bridged dimer. Important structural data for (SMe 2 )Cl 3 Ta(μ-SPh) 2 TaCl 3 (SMe 2 ), which has an inversion center, are determined. The new compound crystallizes in the monoclinic space group C2/c with a = 17.934 (5) A, b = 12.445 (4) A, c = 11.705 (4) A, β = 92.50 (3) 0 , V = 2610 (2) A 3 , and Z = 4. Solid-state 13 C NMR spectroscopy with cross polarization and magic-angle spinning (CP/MAS) at 28 and -103 0 C provides evidence that this compound is diamagnetic. 12 references, 3 figures, 4 tables

  19. Mixed valent noble metal perovskites Ba/sub 3/B/sup 3 +/Pt/sub x/Ru/sub 2-x//sup 4. 5+/O/sub 9/

    Energy Technology Data Exchange (ETDEWEB)

    Moessner, B; Kemmler-Sack, S; Ehmann, A [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

    1982-04-01

    In perovskites of type Ba/sub 3/B/sup 3 +/Pt/sub x/Ru/sub 2-x//sup 4.5+/O/sub 9/ the ruthenium can be substituted by platinum up to x = 1. The compounds crystallize in a 1:2 ordered hexagonal BaTiO/sub 3/ structure (sequence (hcc)/sub 2/) with face connected Pt/sub x/Ru/sub 2-x/O/sub 9/ double octahedra. Intensity calculations on powder data of Ba/sub 3/YPt/sub 1/2/Ru/sub 3/2/O/sub 9/ (space group P6/sub 3//mmc) gave a refined, intensity related R' value of 8.6%. The vibrational spectroscopic and catalytic properties are reported.

  20. (2E)-1-(5-Chlorothiophen-2-yl)-3-{4-[(E)-2-phenylethenyl]phenyl}prop-2-en-1-one: Synthesis, XRD, FT-IR, Raman and DFT studies.

    Science.gov (United States)

    Parlak, Cemal; Ramasami, Ponnadurai; Kumar, Chandraju Sadolalu Chidan; Tursun, Mahir; Quah, Ching Kheng; Rhyman, Lydia; Bilge, Metin; Fun, Hoong-Kun; Chandraju, Siddegowda

    2015-01-01

    A novel (2E)-1-(5-chlorothiophen-2-yl)-3-{4-[(E)-2-phenylethenyl]phenyl}prop-2-en-1-one [C21H15ClOS] compound has been synthesized and its structure has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the compound have been examined by means of HF, MP2, BP86, BLYP, BMK, B3LYP, B3PW91, B3P86 and M06-2X functionals. Reliable vibrational assignments and molecular orbitals have been investigated by the potential energy distribution and natural bonding orbital analyses, respectively. The compound crystallizes in the triclinic space group P-1 with the cis-trans-trans form. There is a good agreement between the experimentally determined structural parameters and vibrational frequencies of the compound and those predicted theoretically using the density functional theory with the BLYP and BP86 functionals. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. Investigation of Sm(3) and Eu(3) coordination compounds with pyrazolones by IR spectroscopy method

    International Nuclear Information System (INIS)

    Panyushkin, V.T.; Grishenko, T.V.; Afanas'ev, Yu.A.; Garnovskij, A.D.; Osipov, O.A.

    1978-01-01

    The synthesis is described of the coordination nitrate compounds of Sm(3) and Eu(3) with pyrazolones: 4-aminoantipyrine (A), 1-ethylpyridyl- 3-phenyl-pyrazolone-5(B); 1-(3'-ethylpyridyl)-3(phenylamine-n)-pyrazolone-5(C). It has been determined by the infrared spectroscopy method that exocyclic oxygen atom is the place of coordination bond localization in the pentioned compounds. The infrared spectra analysis of complexes in the 1700-1800 cm -1 region makes it possible to mention bidentate character of NO 3 -groups in the studied complex compounds

  2. 3-Amino-thieno[2,3-b]pyridines as microtubule-destabilising agents: Molecular modelling and biological evaluation in the sea urchin embryo and human cancer cells.

    Science.gov (United States)

    Eurtivong, Chatchakorn; Semenov, Victor; Semenova, Marina; Konyushkin, Leonid; Atamanenko, Olga; Reynisson, Jóhannes; Kiselyov, Alex

    2017-01-15

    A series of 3-amino-thieno[2,3-b]pyridines was prepared and tested in a phenotypic sea urchin embryo assay to identify potent and specific molecules that affect tubulin dynamics. The most active compounds featured a tricyclic core ring system with a fused cycloheptyl or cyclohexyl substituent and unsubstituted or alkyl-substituted phenyl moiety tethered via a carboxamide. Low nano-molar potency was observed in the sea urchin embryos for the most active compounds (1-5) suggestive of a microtubule-destabilising effect. The molecular modelling studies indicated that the tubulin colchicine site is inhibited, which often leads to microtubule-destabilisation in line with the sea urchin embryo results. Finally, the identified hits displayed a robust growth inhibition (GI 50 of 50-250nM) of multidrug-resistant melanoma MDA-MB-435 and breast MDA-MB-468 human cancer cell lines. This work demonstrates that for the thieno[2,3-b]pyridines the most effective mechanism of action is microtubule-destabilisation initiated by binding to the colchicine pocket. Copyright © 2016 Elsevier Ltd. All rights reserved.

  3. Effect of the Molar Ratio of B2O3 to Bi2O3 in Al Paste with Bi2O3-B2O3-ZnO Glass on Screen Printed Contact Formation and Si Solar Cell Performance

    Science.gov (United States)

    Kim, Bit-Na; Kim, Hyeong Jun; Chang, Hyo Sik; Hong, Hyun Seon; Ryu, Sung-Soo; Lee, Heon

    2013-10-01

    In this study, eco-friendly Pb-free Bi2O3-B2O3-ZnO glass frits were chosen as an inorganic additive for the Al paste used in Si solar cells. The effects of the molar ratio of Bi2O3 to B2O3 in the glass composition on the electrical resistance of the Al electrode and on the cell performance were investigated. The results showed that as the molar ratio of Bi2O3 to B2O3 increased, the glass transition temperature and softening temperature decreased because of the reduced glass viscosity. In Al screen-printed Si solar cells, as the molar ratio of Bi2O3 to B2O3 increased, the sheet electrical resistance of the Al electrode decreased and the cell efficiency increased. The uniformity and thickness of the back-surface field was significantly influenced by the glass composition.

  4. A PXR reporter gene assay in a stable cell culture system: CYP3A4 and CYP2B6 induction by pesticides.

    Science.gov (United States)

    Lemaire, Géraldine; de Sousa, Georges; Rahmani, Roger

    2004-12-15

    A stable hepatoma cell line expressing the human pregnane X receptor (hPXR) and the cytochrome P4503A4 (CYP3A4) distal and proximal promoters plus the luciferase reporter gene was developed to assess the ability of several xenobiotic agents to induce CYP3A4 and CYP2B6. After selection for neomycin resistance, one clone, displaying high luciferase activity in response to rifampicin (RIF), was isolated and the stable expression of hPXR was confirmed by reverse transcription polymerase chain reaction (RT-PCR). Dose-response curves were generated by treating these cells with increasing concentrations of RIF, phenobarbital (PB), clotrimazole (CLOT) or 5beta-pregnane-3,20-dione (5beta-PREGN). The effective concentrations for half maximal response (EC50) were determined for each of these compounds. RIF was the most effective compound, with maximal luciferase activity induced at 10 microM. The agonist activities of PXR-specific inducers measured using our stable model were consistent with those measured in transient transfectants. The abilities of organochlorine (OC), organophosphate (OP) and pyrethroid pesticides (PY) to activate hPXR were also assessed and found to be consistent with the abilities of these compounds to induce CYP3A4 and CYP2B6 in primary culture of human hepatocytes. These results suggest that CYP3A4 and CYP2B6 regulation through PXR activation by persistent pesticides may have an impact on the metabolism of xenobiotic agents and endogenous steroid hormones. Our model provides a useful tool for studying hPXR activation and for identifying agents capable of inducing CYP3A4 and CYP2B6.

  5. 3,5-Dioxopyrazolidines, Novel Inhibitors of UDP-N- Acetylenolpyruvylglucosamine Reductase (MurB) with Activity against Gram-Positive Bacteria

    Science.gov (United States)

    Yang, Youjun; Severin, Anatoly; Chopra, Rajiv; Krishnamurthy, Girija; Singh, Guy; Hu, William; Keeney, David; Svenson, Kristine; Petersen, Peter J.; Labthavikul, Pornpen; Shlaes, David M.; Rasmussen, Beth A.; Failli, Amedeo A.; Shumsky, Jay S.; Kutterer, Kristina M. K.; Gilbert, Adam; Mansour, Tarek S.

    2006-01-01

    A series of 3,5-dioxopyrazolidines was identified as novel inhibitors of UDP-N-acetylenolpyruvylglucosamine reductase (MurB). Compounds 1 to 3, which are 1,2-bis(4-chlorophenyl)-3,5-dioxopyrazolidine-4-carboxamides, inhibited Escherichia coli MurB, Staphyloccocus aureus MurB, and E. coli MurA with 50% inhibitory concentrations (IC50s) in the range of 4.1 to 6.8 μM, 4.3 to 10.3 μM, and 6.8 to 29.4 μM, respectively. Compound 4, a C-4-unsubstituted 1,2-bis(3,4-dichlorophenyl)-3,5-dioxopyrazolidine, showed moderate inhibitory activity against E. coli MurB, S. aureus MurB, and E. coli MurC (IC50s, 24.5 to 35 μM). A fluorescence-binding assay indicated tight binding of compound 3 with E. coli MurB, giving a dissociation constant of 260 nM. Structural characterization of E. coli MurB was undertaken, and the crystal structure of a complex with compound 4 was obtained at 2.4 Å resolution. The crystal structure indicated the binding of a compound at the active site of MurB and specific interactions with active-site residues and the bound flavin adenine dinucleotide cofactor. Peptidoglycan biosynthesis studies using a strain of Staphylococcus epidermidis revealed reduced peptidoglycan biosynthesis upon incubation with 3,5-dioxopyrazolidines, with IC50s of 0.39 to 11.1 μM. Antibacterial activity was observed for compounds 1 to 3 (MICs, 0.25 to 16 μg/ml) and 4 (MICs, 4 to 8 μg/ml) against gram-positive bacteria including methicillin-resistant S. aureus, vancomycin-resistant Enterococcus faecalis, and penicillin-resistant Streptococcus pneumoniae. PMID:16436710

  6. Synthesis and SAR studies of novel 2-(6-aminomethylaryl-2-aryl-4-oxo-quinazolin-3(4H)-yl)acetamide vasopressin V1b receptor antagonists.

    Science.gov (United States)

    Napier, Susan E; Letourneau, Jeffrey J; Ansari, Nasrin; Auld, Douglas S; Baker, James; Best, Stuart; Campbell-Wan, Leigh; Chan, Ray; Craighead, Mark; Desai, Hema; Ho, Koc-Kan; MacSweeney, Cliona; Milne, Rachel; Richard Morphy, J; Neagu, Irina; Ohlmeyer, Michael H J; Pick, Jack; Presland, Jeremy; Riviello, Chris; Zanetakos, Heather A; Zhao, Jiuqiao; Webb, Maria L

    2011-06-15

    Synthesis and structure-activity relationships (SAR) of a novel series of vasopressin V(1b) antagonists are described. 2-(6-Aminomethylaryl-2-aryl-4-oxo-quinazolin-3(4H)-yl)acetamide have been identified with low nanomolar affinity for the V(1b) receptor and good selectivity with respect to related receptors V(1a), V(2) and OT. Optimised compound 16 shows a good pharmacokinetic profile and activity in a mechanistic model of HPA dysfunction. Copyright © 2011 Elsevier Ltd. All rights reserved.

  7. Synthesis, biological evaluation and in silico studies of 5-(3-methoxybenzylidene)thiazolidine-2,4-dione analogues as PTP1B inhibitors.

    Science.gov (United States)

    Mahapatra, Manoj Kumar; Kumar, Rajnish; Kumar, Manoj

    2017-04-01

    PTP1B (protein tyrosine phosphatase 1B) dephosphorylates the insulin receptor substrate and thus acts as a negative regulator of the insulin and leptin signalling pathway. Recently, it has been considered as a new therapeutic target of intervention for the treatment of type2 diabetes. A series of aryl/alkylsulfonyloxy-5-(3-methoxybenzylidene)thiazolidine-2,4-dione derivatives were synthesized, screened in vitro for their PTP1B inhibitory activity and in vivo for anti-hyperglycaemic activity. Docking results further helped in understanding the nature of interactions governing the binding mode of ligands inside the active site of PTP1B. Among the synthesized compounds, 13 and 16 were found to be potent PTP1B inhibitors having IC 50 of 7.31 and 8.73μM respectively. Significant lowering of blood glucose level was observed in some of the synthesized compounds in in vivo study. Copyright © 2017 Elsevier Inc. All rights reserved.

  8. Pyridine Group-Assisted Addition of Diazo-Compounds to Imines in the 3-CC Reaction of 2-Aminopyridines, Aldehydes, and Diazo-Compounds

    Science.gov (United States)

    Gulevich, Anton V.; Helan, Victoria; Wink, Donald J.

    2013-01-01

    A novel three-component (3-CC) coupling reaction of 2-aminoazines, aromatic aldehydes and diazo-compounds producing polyfunctional β-amino-α-diazo-compounds has been developed. The reaction features an unprecedented heterocycle-assisted addition of a diazo-compound to an imine. The obtained diazoesters were efficiently converted into valuable heterocycles, as well as to β-amino acid derivatives. PMID:23373731

  9. Genetic loss of SH2B3 in acute lymphoblastic leukemia.

    Science.gov (United States)

    Perez-Garcia, Arianne; Ambesi-Impiombato, Alberto; Hadler, Michael; Rigo, Isaura; LeDuc, Charles A; Kelly, Kara; Jalas, Chaim; Paietta, Elisabeth; Racevskis, Janis; Rowe, Jacob M; Tallman, Martin S; Paganin, Maddalena; Basso, Giuseppe; Tong, Wei; Chung, Wendy K; Ferrando, Adolfo A

    2013-10-03

    The SH2B adaptor protein 3 (SH2B3) gene encodes a negative regulator of cytokine signaling with a critical role in the homeostasis of hematopoietic stem cells and lymphoid progenitors. Here, we report the identification of germline homozygous SH2B3 mutations in 2 siblings affected with developmental delay and autoimmunity, one in whom B-precursor acute lymphoblastic leukemia (ALL) developed. Mechanistically, loss of SH2B3 increases Janus kinase-signal transducer and activator of transcription signaling, promotes lymphoid cell proliferation, and accelerates leukemia development in a mouse model of NOTCH1-induced ALL. Moreover, extended mutation analysis showed homozygous somatic mutations in SH2B3 in 2 of 167 ALLs analyzed. Overall, these results demonstrate a Knudson tumor suppressor role for SH2B3 in the pathogenesis of ALL and highlight a possible link between genetic predisposition factors in the pathogenesis of autoimmunity and leukemogenesis.

  10. Njaoaminiums A, B, and C: Cyclic 3-Alkylpyridinium Salts from the Marine Sponge Reniera sp.

    Directory of Open Access Journals (Sweden)

    Philippe Amade

    2009-11-01

    Full Text Available Three novel cyclic 3-alkylpyridinium salts, named njaoaminiums A, B, and C (1-3, were isolated from the marine sponge Reniera sp., collected off the coasts of Pemba Island, Tanzania. The structural determination of the compounds was based on 1D and 2D NMR studies and mass spectral determinations. Njaoaminiums B (2 and C (3 are the first examples of cyclic 3-alkylpyridinium salts bearing a methyl substituent on the alkyl chains. These compounds are assumed to be biosynthetic precursors of the njaoamines, previously isolated from the same sponge. The absolute configurations of the methyls of 2 and 3 were assigned by comparison between experimental and TDDFT calculated circular dichroism spectra on the most stable conformer. Compound 2 showed weak cytotoxicity against the three human tumor cell lines MDA-MB-231, A549, and HT29.

  11. Gels and gel-derived glasses in the system Na2O-B2O3-SiO2

    Science.gov (United States)

    Mukherjee, S. P.

    1983-01-01

    The containerless melting of high-purity multicomponent homogeneous gels and gel monoliths offers a unique approach to making ultrapure multicomponent optical glasses in the reduced gravity environment of space. Procedures for preparing and characterizing gels and gel-derived glasses in the system Na2O-B2O3-SiO2 are described. Preparation is based on the polymerization reactions of alkoxysilane with trimethyl borate or boric acid and a suitable sodium compound. The chemistry of the gelling process is discussed in terms of process parameters and the gel compositions. The physicochemical nature of gels prepared by three different procedures was found to be significantly different. Infrared absorption spectra indicate finite differences in the molecular structures of the different gels. The melting of the gel powders and the transformation of porous gel monoliths to transparent 'glass' without melting are described.

  12. The effect of pH on the corrosion behavior of intermetallic compounds Ni{sub 3}(Si,Ti) and Ni{sub 3}(Si,Ti) + 2Mo in sodium chloride solutions

    Energy Technology Data Exchange (ETDEWEB)

    Priyotomo, Gadang, E-mail: gada001@lipi.go.id; Nuraini, Lutviasari, E-mail: Lutviasari@gmail.com [Research Center for Metallurgy and Material, Indonesian Institute of Sciences, Kawasan PUSPIPTEK Gd.474, Setu, Tangerang Selatan, Banten 15314 (Indonesia); Kaneno, Yasuyuki, E-mail: kaneno@mtr.osakafu-u.ac.id [Department of Materials Science, Graduate School of Engineering, Osaka Prefecture University, 1-1 Gakuen-cho, Sakai, Osaka 599-8531 (Japan)

    2015-12-29

    The corrosion behavior of the intermetallic compounds, Ni{sub 3}(Si,Ti) (L1{sub 2}: single phase) and Ni{sub 3}(Si,Ti) + 2Mo (L1{sub 2} and (L12 + Ni{sub ss}) mixture region), has been investigated using an immersion test, electrochemical method and surface analytical method (SEM; scanning electron microscope and EDAX: Energy Dispersive X-ray) in 0.5 kmol/m{sup 3} NaCl solutions at various pH. The corrosion behavior of nickel alloy C-276 was studied under the same experimental conditions as a reference. It was found that the uniform attack was observed on Ni{sub 3}(Si,Ti) for the immersion test at lower pH, while the pitting attack was observed on this compound for this test at neutral solution. Furthermore, Ni{sub 3}(Si,Ti)+2Mo had the preferential dissolution of L1{sub 2} compared to (L1{sub 2} + Ni{sub ss}) mixture region at lower pH, while pitting attack occurred in (L1{sub 2} + Ni{sub ss}) mixture region at neutral solution. For both intermetallic compounds, the magnitude of pitting and uniform attack decrease with increasing pH of solutions. From the immersion test and polarization curves, the corrosion resistance of Ni{sub 3}(Si,Ti)+2Mo is lower than that of Ni{sub 3}(Si,Ti), while the nickel alloy C-276 is the highest one at various pH of solutions. On the other hand, in the lower pH of solutions, the corrosion resistance of tested materials decreased significantly compared to those in neutral and higher pH of solutions.

  13. Preparation of 2,3-dimethylene-2,3-dihydrofurans by the flash vacuum pyrolysis of substituted furylmethyl esters

    International Nuclear Information System (INIS)

    Trahanovsky, W.S.; Cassady, T.J.; Woods, T.L.

    1981-01-01

    Pyrolysis of 3-methylfurfuryl benzoate gives a 21% yield of 3-methyl-4-methylenecyclobutenone and a 24% yield of 4H,5H,9H,10H-cycloocta]1,2-b:6,5-b']difuran (8), the head-to-head, [4 + 4] dimer of 2,3-dimethylene-2,3-dihydrofuran (6). A similar pyrolysis of 2-methyl-3-furylmethyl benzoate (10) gives 8 in 51% yield. Low-temperature 1 H and 13 C NMR spectral studies show that 6 is the intermediate in the formation of 8. Compound 6 reacts with methyl acrylate to form a mixture of the isomeric Diels-Alder adducts. Pyrolysis of 2-methyl-3-furylmethyl-α,α-d 2 benzoate (10-d 2 ) gives 8-d 4 via the intermediacy of 6-d 2 . Pyrolysis of 2,4-dimethyl-3-furylmethyl benzoate gives a 43% yield of 3,6-dimethyl-4H,5H,9H,10H-cycloocta[1,2-b:6,5-b'] difuran (13), the head-to-head, [4 + 4] dimer of 4-methyl-2,3-dimethylene-2,3-dihydrofuran (14). Low-temperature 1 H and 13 C NMR studies show that 14 is the intermediate in the formation of 13. Compound 14 can be trapped with methyl acrylate to form a 3.1 to 1 ratio of the Diels-Alder adducts 15 and 16. The structure proof of 15 and 16 involves the conversion of 15 to the commercially available, natural product menthofuran and 16 to isomenthofuran, which is synthesized by an independent route

  14. Development on UO3-K2O and MoO3-K2O binary systems and study of UO2MoO4-MoO3 domain within UO3-MoO3-K2O ternary system

    International Nuclear Information System (INIS)

    Dion, C.; Noel, A.

    1983-01-01

    This paper confirms the previous study on the MoO 3 -K 2 O system, and constitutes a clarity of the UO 3 -K 2 O system. Four distinct uranates VI with alkaline metal/uranium ratio's 2, 1, 0,5 and 0,285 exist. Preparation conditions and powder diffraction spectra of these compounds are given. Additional informations relative to K 2 MoO 4 allotropic transformations are provided. Study of UO 2 MoO 4 -K 2 MoO 4 diagram has brought three new phases into prominence: (B) K 6 UMo 4 O 18 incongruently melting point, (E) K 2 UMo 2 O 10 congruently melting and (F) K 2 U 3 Mo 4 O 22 incongruently melting point. Within MoO 3 -K 2 MoO 4 -UO 2 MoO 4 ternary system, no new phase is found. The general appearance of ternary liquidus and crystallization fields of several compounds are given. These three new compounds become identified with these of UO 2 MoO 4 -Na 2 MoO 4 binary system [fr

  15. A Cross-Talk Between NFAT and NF-κB Pathways is Crucial for Nickel-Induced COX-2 Expression in Beas-2B Cells

    Science.gov (United States)

    Cai, T.; Li, X.; Ding, J.; Luo, W.; Li, J.; Huang, C.

    2013-01-01

    Cyclooxygenase-2 (COX-2) is a critical enzyme implicated in chronic inflammation-associated cancer development. Our studies have shown that the exposure of Beas-2B cells, a human bronchial epithelial cell line, to lung carcinogenic nickel compounds results in increased COX-2 expression. However, the signaling pathways leading to nickel-induced COX-2 expression are not well understood. In the current study, we found that the exposure of Beas-2B cells to nickel compounds resulted in the activation of both nuclear factor of activated T cell (NFAT) and nuclear factor-κB (NF-κB). The expression of COX-2 induced upon nickel exposure was inhibited by either a NFAT pharmacological inhibitor or the knockdown of NFAT3 by specific siRNA. We further found that the activation of NFAT and NF-κB was dependent on each other. Since our previous studies have shown that NF-κB activation is critical for nickel-induced COX-2 expression in Beas-2B cells exposed to nickel compounds under same experimental condition, we anticipate that there might be a cross-talk between the activation of NFAT and NF-κB for the COX-2 induction due to nickel exposure in Beas-2B cells. Furthermore, we showed that the scavenging of reactive oxygen species (ROS) by introduction of mitochondrial catalase inhibited the activation of both NFAT and NF-κB, and the induction of COX-2 due to nickel exposure. Taken together, our results defining the evidence showing a key role of the cross-talk between NFAT and NF-κB pathways in regulating nickel-induced COX-2 expression, further provide insight into the understanding of the molecular mechanisms linking nickel exposure to its lung carcinogenic effects. PMID:21486220

  16. Heteroaromatization with 4-Hydroxycoumarin Part II: Synthesis of Some New Pyrano[2,3-d]pyrimidines, [1,2,4]triazolo[1,5-c]pyrimidines and Pyrimido[1,6-b]-[1,2,4]triazine Derivatives

    Directory of Open Access Journals (Sweden)

    A. H. Bedair

    2001-05-01

    Full Text Available A variety of novel [1,2,4]triazolo[1,5-c]pyrimidine-13-ones (4a-f and (5b-d could be obtained via reaction of 9-amino-7-(4’-chlorophenyl-8,9-dihydro-8-imino-6H,7H-[1]benzopyrano[3`,4`:5,6]pyrano[2,3-d]pyrimidine-6-one (3 with a variety of reagents. Pyrano[2,3-d]pyrimidine-6-ones 5a, 8a-c and pyrimido[1,6-b][1,2,4]-triazine-3,14-dione (6 were also prepared. The antimicrobial activity of some of the synthesized compounds was tested.

  17. First principles electronic structure and optical properties of the Zintl compound Eu3In2P4

    KAUST Repository

    Singh, Nirpendra; Schwingenschlö gl, Udo

    2011-01-01

    We have performed full-potential calculations of the electronic structure and optical properties of the newly found Zintl compound Eu3In 2P4. Eu3In2P4 turns out to be a small gap semiconductor with an energy gap of 0.42 eV, which is in agreement with the experimental value of 0.452 eV. The peaks of the optical spectra originate mainly from transitions between occupied Eu 4f states in the valence band and unoccupied Eu 5d states in the conduction band. A considerable anisotropy is observed for the parallel and perpendicular components in the frequency dependent optical spectra. The spectral features are explained in terms of the band structure. © 2011 Elsevier B.V. All rights reserved.

  18. First principles electronic structure and optical properties of the Zintl compound Eu3In2P4

    KAUST Repository

    Singh, Nirpendra

    2011-05-01

    We have performed full-potential calculations of the electronic structure and optical properties of the newly found Zintl compound Eu3In 2P4. Eu3In2P4 turns out to be a small gap semiconductor with an energy gap of 0.42 eV, which is in agreement with the experimental value of 0.452 eV. The peaks of the optical spectra originate mainly from transitions between occupied Eu 4f states in the valence band and unoccupied Eu 5d states in the conduction band. A considerable anisotropy is observed for the parallel and perpendicular components in the frequency dependent optical spectra. The spectral features are explained in terms of the band structure. © 2011 Elsevier B.V. All rights reserved.

  19. Microsomal cytochrome P450-3A4 (CYP3A4) nanobiosensor for the determination of 2,4-dichlorophenol-An endocrine disruptor compound

    Energy Technology Data Exchange (ETDEWEB)

    Hendricks, Nicolette R.; Waryo, Tesfaye T.; Arotiba, Omotayo; Jahed, Nazeem; Baker, Priscilla G.L. [SensorLab, Department of Chemistry, University of Western Cape, Moderddam Road, Bellville, Cape Town 7535 (South Africa); Iwuoha, Emmanuel I. [SensorLab, Department of Chemistry, University of Western Cape, Moderddam Road, Bellville, Cape Town 7535 (South Africa)], E-mail: eiwuoha@uwc.ac.za

    2009-02-28

    Cytochrome P450-3A4 (CYP3A4) is a monooxygenase enzyme that plays a major role in the detoxification of bioactive compounds and hydrophobic xenobiotics (e.g. medicines, drugs, environmental pollutants, food supplements and steroids). Physiologically the monooxygenation reactions of this class II, microsomal, b-type heme enzyme, usually requires cytochrome P450 reductase, NADPH. A novel CYP3A4 biosensor system that essentially simplified the enzymatic redox processes by allowing electron transfer between the electrode and the enzyme redox centre to occur, without any need for the physiological redox partners, was developed for the detection of 2,4-dichlorophenol (2,4-DCP), a priority environmental pollutant and an endocrine disruptor. The biosensor, GC/Naf-Co(Sep){sup 3+}/CYP3A4/Naf, was constructed by encapsulating CYP3A4 in a Nafion-cobalt (III) sepulchrate (Naf-Co(Sep){sup 3+}) composite film on a glassy carbon (GC) electrode. The responses of the biosensor to 2,4-dichlorophenol, erythromycin (CYP3A4 native substrate) and ketoconazole (CYP 3A4 natural inhibitor) were studied by cyclic and square wave voltammetric techniques. The detection limit (DL) of the biosensor for 2,4-dichlorophenol was 0.043 {mu}g L{sup -1}, which is by an order of magnitude lower than the EU limit (0.3 {mu}g L{sup -1}) for any pesticide compound in ground water. The biosensor's DL is lower than the U.S. Environmental Protection Agency's drinking water equivalent level (DWEL) value for 2,4-DCP, which is 2 {mu}g L{sup -1}.

  20. Potential antimicrobial agents from triazole-functionalized 2H-benzo[b][1,4]oxazin-3(4H)-ones.

    Science.gov (United States)

    Bollu, Rajitha; Banu, Saleha; Bantu, Rajashaker; Reddy, A Gopi; Nagarapu, Lingaiah; Sirisha, K; Kumar, C Ganesh; Gunda, Shravan Kumar; Shaik, Kamal

    2017-12-01

    A series of substituted triazole functionalized 2H-benzo[b][1,4]oxazin-3(4H)-ones were synthesized by employing click chemistry and further characterized based on 1 H NMR, 13 C NMR, IR and mass spectral studies. All the synthesized derivatives were screened for their in vitro antimicrobial activities. Further, molecular docking studies were accomplished to explore the binding interactions between 1,2,3-triazol-4-yl-2H-benzo[b][1,4]oxazin-3(4H)-one and the active site of Staphylococcus aureus (CrtM) dehydrosqualene synthase (PDB ID: 2ZCS). These docking studies revealed that the synthesized derivatives showed high binding energies and strong H-bond interactions with the dehydrosqualene synthase validating the observed antimicrobial activity data. Based on antimicrobial activity and docking studies, the compounds 9c, 9d and 9e were identified as promising antimicrobial leads. Copyright © 2017 Elsevier Ltd. All rights reserved.

  1. 6-Bromo-2-(4-chlorophenyl-3-methyl-3H-imidazo[4,5-b]pyridine

    Directory of Open Access Journals (Sweden)

    Selma Bourichi

    2016-05-01

    Full Text Available In the title compound, C13H9BrClN3, the imidazopyridine fused-ring system is almost planar, with r.m.s. deviation of 0.006 (19 Å, and makes a dihedral angle of 29.32 (8° with the mean plane of the 4-chlorophenyl group. In the crystal, C—H...N hydrogen bonds link the molecules into chains propagating in the [100] direction. Weak intermolecular π–π interactions between the five- and six-membered rings of the 3H-imidazo[4,5-b]pyridine moieties of neighbouring molecules [centroid–centroid distance = 3.8648 (12 Å] further consolidate the packing into layers parallel to the ab plane.

  2. Hydrothermal synthesis, characterization, and luminescence of Ca_2B_2O_5:RE (RE = Eu"3"+, Tb"3"+, Dy"3"+) nanofibers

    International Nuclear Information System (INIS)

    Yang, Li; Wan, Yingpeng; Li, Yuze; Pu, Yinfu; Huang, Yanlin; Chen, Cuili; Seo, Hyo Jin

    2016-01-01

    Ca_2B_2O_5:RE (RE = Eu"3"+, Tb"3"+, Dy"3"+) nanofibers were synthesized by the hydrothermal reaction method. The structural refinement was conducted on the base of the X-ray powder diffraction (XRD) measurements. The surface properties of the Ca_2B_2O_5:RE (RE = Eu"3"+, Tb"3"+, Dy"3"+) nanofibers were investigated by the measurements such as the scanning electron microscope (SEM), transmission electron microscope (TEM), and the energy dispersive spectrum (EDS). The nanofiber has a diameter of about 100 nm and a length of several micrometers. The luminescence properties such as photoluminescence excitation (PLE) and emission spectra (PL), decay lifetime, color coordinates, and the absolute internal quantum efficiency (QE) were reported. Ca_2B_2O_5:Eu"3"+ nanofibers show the red luminescence with CIE coordinates of (x = 0.41, y = 0.51) and the luminescence lifetime of 0.63 ms. The luminescence of Ca_2B_2O_5:Tb"3"+ nanofibers is green color (x = 0.29, y = 0.53) with the lifetime of 2.13 ms. However, Dy"3"+-doped Ca_2B_2O_5 nanofibers present a single-phase white-color phosphor with the fluorescence decay of 3.05 ms. Upon near-UV excitation, the absolute quantum efficiency is measured to be 65, 35, and 37 % for Eu"3"+-, Tb"3"+-, Dy"3"+-doped Ca_2B_2O_5 nanofibers, respectively. It is suggested that Ca_2B_2O_5:RE (RE = Eu"3"+, Tb"3"+, Dy"3"+) nanofibers could be an efficient phosphor for lighting and display.

  3. Synthesis and fundamental properties of stable Ph(3)SnSiH(3) and Ph(3)SnGeH(3) hydrides: model compounds for the design of Si-Ge-Sn photonic alloys.

    Science.gov (United States)

    Tice, Jesse B; Chizmeshya, Andrew V G; Groy, Thomas L; Kouvetakis, John

    2009-07-06

    The compounds Ph(3)SnSiH(3) and Ph(3)SnGeH(3) (Ph = C(6)H(5)) have been synthesized as colorless solids containing Sn-MH(3) (M = Si, Ge) moieties that are stable in air despite the presence of multiple and highly reactive Si-H and Ge-H bonds. These molecules are of interest since they represent potential model compounds for the design of new classes of IR semiconductors in the Si-Ge-Sn system. Their unexpected stability and high solubility also makes them a safe, convenient, and potentially useful delivery source of -SiH(3) and -GeH(3) ligands in molecular synthesis. The structure and composition of both compounds has been determined by chemical analysis and a range of spectroscopic methods including multinuclear NMR. Single crystal X-ray structures were determined and indicated that both compounds condense in a Z = 2 triclinic (P1) space group with lattice parameters (a = 9.7754(4) A, b = 9.8008(4) A, c = 10.4093(5) A, alpha = 73.35(10)(o), beta = 65.39(10)(o), gamma = 73.18(10)(o)) for Ph(3)SnSiH(3) and (a = 9.7927(2) A, b = 9.8005(2) A, c = 10.4224(2) A, alpha = 74.01(3)(o), beta = 65.48(3)(o), gamma = 73.43(3)(o)) for Ph(3)SnGeH(3). First principles density functional theory simulations are used to corroborate the molecular structures of Ph(3)SnSiH(3) and Ph(3)SnGeH(3), gain valuable insight into the relative stability of the two compounds, and provide correlations between the Si-Sn and Ge-Sn bonds in the molecules and those in tetrahedral Si-Ge-Sn solids.

  4. Synthesis of 2-Substituted Furo[2,3-b]- and Furo[3,2-c]quinolines via Heterogeneous Palladium-catalyzed Heteroannulation

    International Nuclear Information System (INIS)

    Park, Hee Jung; Yang, Ok-Kyung; Park, Young Chul; Yum, Eul Kgun

    2016-01-01

    As a part of our continuing organometallic studies on diversification of nitrogen-containing biologically active heterocycles, we attempted to synthesize furo[2,3-b]- and furo[3,2-c]quinolines starting from o-halohydroxyquinolines and terminal alkynes with heterogeneous Pd(OAc)2 catalyst, which was supported by nanosized pore carbon ball. 2-substituted furo[2,3-b]quinolines and furo[3,2-c]quinolines were synthesized from the reaction of 3-iodoquinolin-2-ol and 3-iodoquinolin-4-ol, respectively, with diverse alkynes. The heteroannulation reaction proceeds with Sonogashira coupling followed by 5-endo-dig cyclization in good isolated yields under copper and ligand free conditions

  5. Synthesis of 2-Substituted Furo[2,3-b]- and Furo[3,2-c]quinolines via Heterogeneous Palladium-catalyzed Heteroannulation

    Energy Technology Data Exchange (ETDEWEB)

    Park, Hee Jung [Korea Basic Science Institute, Seoul (Korea, Republic of); Yang, Ok-Kyung; Park, Young Chul; Yum, Eul Kgun [Chungnam National University, Daejon (Korea, Republic of)

    2016-06-15

    As a part of our continuing organometallic studies on diversification of nitrogen-containing biologically active heterocycles, we attempted to synthesize furo[2,3-b]- and furo[3,2-c]quinolines starting from o-halohydroxyquinolines and terminal alkynes with heterogeneous Pd(OAc)2 catalyst, which was supported by nanosized pore carbon ball. 2-substituted furo[2,3-b]quinolines and furo[3,2-c]quinolines were synthesized from the reaction of 3-iodoquinolin-2-ol and 3-iodoquinolin-4-ol, respectively, with diverse alkynes. The heteroannulation reaction proceeds with Sonogashira coupling followed by 5-endo-dig cyclization in good isolated yields under copper and ligand free conditions.

  6. Semiconducting La2AuP3, the metallic conductor Ce2AuP3, and other rare-earth gold phosphides Ln2AuP3 with two closely related crystal structures

    International Nuclear Information System (INIS)

    Eschen, M.; Kotzyba, G.; Kuennen, B.; Jeitschko, W.

    2001-01-01

    The compounds Ln 2 AuP 3 were synthesized by reaction of the elemental components in evacuated silica tubes. Their crystal structures were determined from single-crystal diffractometer data. The compounds with Ln = La, Ce, and Pr crystallize with an orthorhombic U 2 NiC 3 type structure (Pnma, Z = 4). The structure refinement for Ce 2 AuP 3 resulted in a = 774.14(6) pm, b = 421.11(4) pm, c = 1612.3(1) pm, R = 0.019 for 1410 structure factors and 38 variable parameters. For Pr 2 AuP 3 a residual of R = 0.024 was obtained. Nd 2 AuP 3 crystallizes with a monoclinic distortion of this structure: P2 1 /c, Z = 4, a = 416.14(4) pm, b = 768.87(6) pm, c = 1647.1(2) pm, β = 104.06(1) , R = 0.022 for 1361 F values and 56 variables. The near-neighbor coordinations of the two structures are nearly the same. In both structures the gold and phosphorus atoms form two-dimensionally infinite nets, where the gold atoms are tetrahedrally coordinated by phosphorus atoms with Au-P distances varying between 245.8 and 284.2 pm. Two thirds of the phosphorus atoms form pairs with single-bond distances varying between 217.7 and 218.9 pm. Thus, using oxidation numbers the structures can be rationalized with the formulas (Ln +3 ) 2 [AuP 3 ] -6 and (Ln +3 ) 2 Au +1 (P 2 ) -4 P -3 . Accordingly, La 2 AuP 3 is a diamagnetic semiconductor. Pr 2 AuP 3 is semi-conducting with an antiferromagnetic ground state, showing metamagnetism with a critical field of B c = 0.5(±0.1) T. In contrast, the cerium compound is a metallic conductor, even though its cell volume indicates that the cerium atoms are essentially trivalent, as is also suggested by the ferro- or ferrimagnetic behavior of the compound. (orig.)

  7. Pittsburgh compound B (PiB) PET imaging of meningioma and other intracranial tumors.

    Science.gov (United States)

    Johnson, Derek R; Hunt, Christopher H; Nathan, Mark A; Parisi, Joseph E; Boeve, Bradley F; Murray, Melissa E; Knopman, David S; Jack, Clifford R; Petersen, Ronald C; Lowe, Val J; Johnson, Geoffrey B

    2018-01-01

    Meningiomas are the most common intracranial tumors. Diagnosis by MRI is generally straightforward, but lack of imaging specificity can present a diagnostic dilemma, particularly in patients with cancer. We report our experience with meningioma identification on Pittsburgh compound B (PiB) PET/CT. Patients who underwent PiB PET/CT from 2006 to 2015 were reviewed to identify those with intracranial tumors. Tumor types were classified by MR appearance, or by pathology when available. Maximum standardized uptake value (SUVmax) measurements of tumor PiB activity were compared across tumor types. 2472 patients underwent PiB PET/CT in the period of interest; 45 patients (1.8%) had probable or definite intracranial tumor. Tumor types were meningioma (29/45, 64%), vestibular schwannoma (7/45, 16%), pituitary macroadenoma (4/45, 9%), metastatic disease (2/45, 4%), and others (3/45, 7%). In patients with meningioma, the mean lesion SUVmax was 2.05 (SD 1.37), versus 1.00 (SD 0.42) in patients with non-meningioma tumors (p < 0.01). A receiver operating curve was created for lesion:cerebellum SUVmax ratio, with an area under the curve of 0.91 for a value of 1.68. At or above this ratio, specificity for meningioma was 100% (95% CI 79-100%) and sensitivity was 76% (95% CI 57-90%). PiB PET activity within an intracranial tumor is a highly specific and reasonably sensitive marker of meningioma. Further prospective evaluation is warranted to validate this result as well as to assess the performance of commercially available beta-amyloid radiotracers in meningioma identification.

  8. Inhibition of IkappaB kinase-nuclear factor-kappaB signaling pathway by 3,5-bis(2-flurobenzylidene)piperidin-4-one (EF24), a novel monoketone analog of curcumin.

    Science.gov (United States)

    Kasinski, Andrea L; Du, Yuhong; Thomas, Shala L; Zhao, Jing; Sun, Shi-Yong; Khuri, Fadlo R; Wang, Cun-Yu; Shoji, Mamoru; Sun, Aiming; Snyder, James P; Liotta, Dennis; Fu, Haian

    2008-09-01

    The nuclear factor-kappaB (NF-kappaB) signaling pathway has been targeted for therapeutic applications in a variety of human diseases, includuing cancer. Many naturally occurring substances, including curcumin, have been investigated for their actions on the NF-kappaB pathway because of their significant therapeutic potential and safety profile. A synthetic monoketone compound termed 3,5-bis(2-flurobenzylidene)piperidin-4-one (EF24) was developed from curcumin and exhibited potent anticancer activity. Here, we report a mechanism by which EF24 potently suppresses the NF-kappaB signaling pathway through direct action on IkappaB kinase (IKK). We demonstrate that 1) EF24 induces death of lung, breast, ovarian, and cervical cancer cells, with a potency about 10 times higher than that of curcumin; 2) EF24 rapidly blocks the nuclear translocation of NF-kappaB, with an IC(50) value of 1.3 microM compared with curcumin, with an IC(50) value of 13 microM; 3) EF24 effectively inhibits tumor necrosis factor (TNF)-alpha-induced IkappaB phosphorylation and degradation, suggesting a role of this compound in targeting IKK; and 4) EF24 indeed directly inhibits the catalytic activity of IKK in an in vitro-reconstituted system. Our study identifies IKK as an effective target for EF24 and provides a molecular explanation for a superior activity of EF24 over curcumin. The effective inhibition of TNF-alpha-induced NF-kappaB signaling by EF24 extends the therapeutic application of EF24 to other NF-kappaB-dependent diseases, including inflammatory diseases such as rheumatoid arthritis.

  9. Flavan-3-ol Compounds from Wine Wastes with in Vitro and in Vivo Antioxidant Activity

    Directory of Open Access Journals (Sweden)

    Mirian Salvador

    2010-10-01

    Full Text Available It has been suggested that the dietary intake of antioxidant supplements could be a useful strategy to reduce the incidence of diseases associated with oxidative stress. The aim of present work is to study the possibility to obtain compounds with antioxidant activity from wine wastes using water as solvent. Results have shown that it is possible to obtain flavan-3-ol compounds from wine wastes both from V. vinifera (cv. Cabernet Sauvignon and Merlot and V. labrusca (cv. Bordo and Isabella species. The main phenolic compounds found in the extracts were catechin and epicatechin, followed by procyanidin B3, procyanidin B1, procyanidin B2, gallic acid, epigallocatechin, and procyanidin B4. All flavan-3-ol extracts showed significant in vitro and in vivo activities. It was found that the extracts were able to prevent lipid and protein oxidative damage in the cerebral cortex, cerebellum and hippocampus tissues of rats. Although further studies are necessary, these flavan-3-ol extracts show potential to be used to reduce the incidence of degenerative diseases associated with oxidative stress.

  10. A complex relationship between TRAF3 and non-canonical NF-κB2 activation in B lymphocytes

    Directory of Open Access Journals (Sweden)

    Wai Wai Lin

    2013-12-01

    Full Text Available The adaptor protein TRAF3 restrains BAFF receptor (BAFFR and CD40-mediated activation of the NF-κB2 pathway in B cells. Mice lacking TRAF3 specifically in B cells revealed the critical role of TRAF3 in restraining homeostatic B cell survival. Furthermore, loss- of-function mutations of the traf3 gene have been associated with human B cell malignancies, especially multiple myeloma (MM. It has been proposed that receptor-induced TRAF3 degradation leads to stabilization of the NF-B inducing kinase NIK, and subsequent NF-κB2 activation. However, it is unclear how receptor-mediated TRAF3 degradation or loss of function contributes to B cell-specific NF-κB2 activation. In the current study, we employed two complementary models to address this question. One utilized a mutant traf3 gene found in a human MM-derived cell line called LP1. The LP1 mutant TRAF3 protein lacks the TRAF-N and TRAF-C domains. Consistent with the paradigm described, expression of LP1 TRAF3 in B cells promoted higher basal levels of NF-κB2 activation compared to Wt TRAF3. However, LP1 did not associate with TRAF2, CD40, or BAFFR, and no LP1 degradation was observed following receptor engagement. Interestingly, LP1 showed enhanced NIK association. Thus, TRAF3 degradation becomes dispensable to activate NF-κB2 when it is unable to associate with TRAF2. In a second model, we examined several mutant forms of BAFFR that are unable to induce NF-κB2 activation in B cells. Signaling to B cells by each of these BAFFR mutants, however, induced levels of TRAF3 degradation similar to those induced by Wt BAFFR. Thus, in B cells, receptor-mediated TRAF3 degradation is not sufficient to promote NF-B2 activation. We thus conclude that there is not a simple linear relationship in B lymphocytes between relative levels of cellular TRAF3, induced TRAF3 degradation, NIK activation and NF-B2 activation.

  11. Transactivation of the Brassica napus napin promoter by ABI3 requires interaction of the conserved B2 and B3 domains of ABI3 with different cis-elements: B2 mediates activation through an ABRE, whereas B3 interacts with an RY/G-box.

    Science.gov (United States)

    Ezcurra, I; Wycliffe, P; Nehlin, L; Ellerström, M; Rask, L

    2000-10-01

    The transcriptional activator ABI3 is a key regulator of gene expression during embryo maturation in crucifers. In monocots, the related VP1 protein regulates the Em promoter synergistically with abscisic acid (ABA). We identified cis-elements in the Brassica napus napin napA promoter mediating regulation by ABI3 and ABA, by analyzing substitution mutation constructs of napA in transgenic tobacco plantlets ectopically expressing ABI3. In transient analysis using particle bombardment of tobacco leaf sections, a tetramer of the distB ABRE (abscisic acid-responsive element) mediated transactivation by ABI3 and ABI3-dependent response to ABA, whereas a tetramer of the composite RY/G complex, containing RY repeats and a G-box, mediated only ABA-independent transactivation by ABI3. Deletion of the conserved B2 and B3 domains of ABI3 abolished transactivation of napA by ABI3. The two domains of ABI3 interact with different cis-elements: B2 is necessary for ABA-independent and ABA-dependent activations through the distB ABRE, whereas B3 interacts with the RY/G complex. Thus B2 mediates the interaction of ABI3 with the protein complex at the ABRE. The regulation of napA by ABI3 differs from Em regulation by VP1, in that the B3 domain of ABI3 is essential for the ABA-dependent regulation of napA.

  12. Identification of two immortalized cell lines, ECV304 and bEnd3, for in vitro permeability studies of blood-brain barrier.

    Directory of Open Access Journals (Sweden)

    Shu Yang

    Full Text Available To identify suitable cell lines for a mimetic system of in vivo blood-brain barrier (BBB for drug permeability assessment, we characterized two immortalized cell lines, ECV304 and bEnd3 in the respect of the tightness, tight junction proteins, P-glycoprotein (P-gp function and discriminative brain penetration. The ECV304 monoculture achieved higher transendothelial electrical resistance (TEER and lower permeability to Lucifer yellow than bEnd3. However, co-culture with rat glioma C6 cells impaired the integrity of ECV304 and bEnd3 cell layers perhaps due to the heterogeneity among C6 cells in inducing BBB characteristics. The immunostaining of ZO-1 delivered distinct bands along cell borders on both cell lines while those of occludin and claudin-5 were diffused and weak. P-gp functionality was only proved in bEnd3 by Rhodamine 123 (R123 uptake assay. A permeability test of reference compounds displayed a similar rank order (digoxin < R123 < quinidine, verapamil < propranolol in ECV304 and bEnd3 cells. In comparison with bEnd3, ECV304 developed tighter barrier for the passage of reference compounds and higher discrimination between transcellular and paracellular transport. However, the monoculture models of ECV304 and bEnd3 fail to achieve the sufficient tightness of in vitro BBB permeability models with high TEER and evident immunostaining of tight junction proteins. Further strategies to enhance the paracellular tightness of both cell lines to mimic in vivo BBB tight barrier deserve to be conducted.

  13. Synthesis and antimalarial testing of neocryptolepine analogues: addition of ester function in SAR study of 2,11-disubstituted indolo[2,3-b]quinolines.

    Science.gov (United States)

    Lu, Wen-Jie; Wicht, Kathryn J; Wang, Li; Imai, Kento; Mei, Zhen-Wu; Kaiser, Marcel; El Sayed, Ibrahim El Tantawy; Egan, Timothy J; Inokuchi, Tsutomu

    2013-06-01

    This report describes the synthesis, and in vitro and in vivo antimalarial evaluations of certain ester-modified neocryptolepine (5-methyl-5H-indolo[2,3-b]quinoline) derivatives. The modifications were carried out by introducing ester groups at the C2 and/or C9 position on the neocryptolepine core and the terminal amino group of the 3-aminopropylamine substituents at the C11 position with a urea/thiourea unit. The antiplasmodial activities of our derivative agents against two different strains (CQS: NF54, and CQR: K1) and the cytotoxic activity against normal L6 cells were evaluated. The test results showed that the ester modified neocryptolepine derivatives have higher antiplasmodial activities against both strains and a low cytotoxic activity against normal cells. The best results were achieved by compounds 9c and 12b against the NF54 strain with the IC50/SI value as 2.27 nM/361 and 1.81 nM/321, respectively. While against K1 strain, all the tested compounds showed higher activity than the well-known antimalarial drug chloroquine. Furthermore, the compounds were tested for β-haematin inhibition and 12 were found to be more active than chloroquine (IC50 = 18 μM). Structure activity relationship studies exposed an interesting linear correlation between polar surface area of the molecule and β-haematin inhibition for this series. In vivo testing of compounds 7 and 8a against NF54 strain on Plasmodium berghei female mice showed that the introduction of the ester group increased the antiplasmodial activity of the neocryptolepine core substantially. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

  14. Thermodynamics of TiB2 from Ti-B-N studies

    International Nuclear Information System (INIS)

    Yurick, T.J.; Spear, K.E.

    1979-01-01

    Thermodynamic data for the formation of TiB 2 have been extracted from equilibrium pressure-temperature-composition investigations in the ternary Ti-B-N system. The value ΔH 0 sub(f,298)(TiB 2 ) = -72.7 +- 1.6 kcal/mole determined from a 3rd law analysis of the present results does not agree either with standard reference book values of about -67 kcal/mole or with later calorimetric results of about -77 kcal/mole. The uncertainty listed with the value reported in this paper is a result of a detailed error analysis on possible random and systematic errors encountered in our investigation. (orig.) [de

  15. Z-contrast imaging of ordered structures in Pb(Mg1/3Nb2/3)O3 and Ba(Mg1/3Nb2/3)O3

    International Nuclear Information System (INIS)

    Yan, Y.; Pennycook, S.J.; Xu, Z.; Viehland, D.

    1998-02-01

    Lead-based cubic perovskites such as Pb(B 1/3 2+ B 2/3 5+ )O 3 (B 2+ Mg, Co, Ni, Zn; B 5+ = Nb, Ta) are relaxor ferroelectrics. Localized order and disorder often occur in materials of this type. In the Pb(Mg 1/3 Nb 2/3 )O 3 (PMN) family, previous studies have proposed two models, space-charge and charge-balance models. In the first model, the ordered regions carry a net negative charge [Pb(Mg 1/2 Nb 1/2 )O 3 ], while in the second model it does not carry a net charge [Pb((Mg 2/3 Nb 1/3 ) 1/2 Nb 1/2 )O 3 ]. However, no direct evidence for these two models has appeared in the literature yet. In this paper the authors report the first direct observations of local ordering in undoped and La-doped Pb(Mg 1/3 Nb 2/3 )O 3 , using high-resolution Z-contrast imaging. Because the ordered structure in Ba(Mg 1/3 Nb 2/3 )O 3 is well known, the Z-contrast image from an ordered domain is used as a reference for this study

  16. B{sub 2}S{sub 2}O{sub 9}. A boron sulfate with phyllosilicate topology

    Energy Technology Data Exchange (ETDEWEB)

    Logemann, Christian; Wickleder, Mathias S. [Carl von Ossietzky University, Institute for Chemistry, Oldenburg (Germany)

    2013-12-23

    The condensation of [BO{sub 4}] and [SO{sub 4}] tetrahedra in the first binary boron sulfate B{sub 2}S{sub 2}O{sub 9}, leads to a structure with typical layered phyllosilicate topology. The compound is obtained from the hydrolysis of B(OH){sub 3} and HSO{sub 3}Cl. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Conversion of Thin Stillage Compounds using Endemic Bacteria Augmented with Lactobacillus panis PM1B.

    Science.gov (United States)

    Ratanapariyanuch, Kornsulee; Shim, Youn Young; Reaney, Martin J T

    2016-10-04

    A consortium of organisms endemic in wheat-based thin stillage (W-TS) obtained from a commercial ethanol production converts glycerol to 1,3-propanediol (1,3-PD) and lactic acid to acetic acid. We sought to improve conditions for 1,3-PD and acetic acid production to be used in future studies of industrial isolation of these compounds from two-stage fermentation. Occasionally stillage fermentation proceeded slowly but an inoculum of Lactobacillus panis PM1B augmented both fermentation rate and extent. Fermentation rate and product yield were enhanced by adjusting pH to 5 daily, adding glucose and glycerol (molar ratio 0.1:1), adding freeze-dried W-TS, and adding vitamins (B 2 , B 3 , and B 12 ). 1,3-PD and 3-HPA did not inhibit 1,3-PD production during fermentation. Moreover, agitation did not improve fermentation rate or extent. Corn sugar was a suitable substitute for glucose. Fermentation was performed at both 20 and 150 L, with 1,3-PD production of 2% (w/v, 20 g/L) being routinely achieved or exceeded.

  18. Synthesis of Novel 2-(Substituted aminoalkylthiopyrimidin-4(3H-ones as Potential Antimicrobial Agents

    Directory of Open Access Journals (Sweden)

    Mohamed I. Attia

    2013-12-01

    Full Text Available 5-Alkyl-6-(substituted benzyl-2-thiouracils 3a,c were reacted with (2-chloroethyl diethylamine hydrochloride to afford the corresponding 2-(2-diethylaminoethylthiopyrimidin- 4(3H-ones 4a,b. Reaction of 3a–c with N-(2-chloroethylpyrrolidine hydrochloride and/or N-(2-chloroethylpiperidine hydrochloride gave the corresponding 2-[2-(pyrrolidin-1-ylethyl]-thiopyrimidin-4(3H-ones 5a–c and 2-[2-(piperidin-1-ylethyl]thiopyrimidin-4(3H-ones 6a,b, respectively. Treatment of 3a–d with N-(2-chloroethylmorpholine hydrochloride under the same reaction conditions formed the corresponding 2-[2-(morpholin-4-ylethyl]thiopyrimidines 6c–f. On the other hand, 3a,b were reacted with N-(2-bromoethylphthalimide and/or N-(3-bromopropylphthalimide to furnish the corresponding 2-[2-(N-phthalimidoethyl]-pyrimidines 7a,b and 2-[3-(N-phthalimido-propyl]pyrimidines 7c,d, respectively. Compounds 3a–d, 4a,b, 5a–c, 6a–f and 7a–d were screened against Gram-positive bacteria (Staphylococcus aureus ATCC 29213, Bacillus subtilis NRRL 4219 and Bacillus cereus, yeast-like pathogenic fungus (Candida albicans ATCC 10231 and a fungus (Aspergillusniger NRRL 599. The best antibacterial activity was displayed by compounds 3a, 3b, 4a, 5a, 5b, 6d, 6f, 7b and 7d, whereas compounds 4b, 5b, 5c, 6a, 6b and 6f exhibited the best antifungal activity.

  19. A gain-of-function mutation in Tnni2 impeded bone development through increasing Hif3a expression in DA2B mice.

    Directory of Open Access Journals (Sweden)

    Xiaoquan Zhu

    2014-10-01

    Full Text Available Distal arthrogryposis type 2B (DA2B is an important genetic disorder in humans. However, the mechanisms governing this disease are not clearly understood. In this study, we generated knock-in mice carrying a DA2B mutation (K175del in troponin I type 2 (skeletal, fast (TNNI2, which encodes a fast-twitch skeletal muscle protein. Tnni2K175del mice (referred to as DA2B mice showed typical DA2B phenotypes, including limb abnormality and small body size. However, the current knowledge concerning TNNI2 could not explain the small body phenotype of DA2B mice. We found that Tnni2 was expressed in the osteoblasts and chondrocytes of long bone growth plates. Expression profile analysis using radii and ulnae demonstrated that Hif3a expression was significantly increased in the Tnni2K175del mice. Chromatin immunoprecipitation assays indicated that both wild-type and mutant tnni2 protein can bind to the Hif3a promoter using mouse primary osteoblasts. Moreover, we showed that the mutant tnni2 protein had a higher capacity to transactivate Hif3a than the wild-type protein. The increased amount of hif3a resulted in impairment of angiogenesis, delay in endochondral ossification, and decrease in chondrocyte differentiation and osteoblast proliferation, suggesting that hif3a counteracted hif1a-induced Vegf expression in DA2B mice. Together, our data indicated that Tnni2K175del mutation led to abnormally increased hif3a and decreased vegf in bone, which explain, at least in part, the small body size of Tnni2K175del mice. Furthermore, our findings revealed a new function of tnni2 in the regulation of bone development, and the study of gain-of-function mutation in Tnni2 in transgenic mice opens a new avenue to understand the pathological mechanism of human DA2B disorder.

  20. Peniciadametizine A, a Dithiodiketopiperazine with a Unique Spiro[furan-2,7'-pyrazino[1,2-b][1,2]oxazine] Skeleton, and a Related Analogue, Peniciadametizine B, from the Marine Sponge-Derived Fungus Penicillium adametzioides

    Directory of Open Access Journals (Sweden)

    Yang Liu

    2015-06-01

    Full Text Available Peniciadametizine A (1; a new dithiodiketopiperazine derivative possessing a unique spiro[furan-2,7'-pyrazino[1,2-b][1,2]oxazine] skeleton, together with a highly oxygenated new analogue, peniciadametizine B (2; as well as two known compounds, brasiliamide A (3; and viridicatumtoxin (4, were isolated and identified from Penicillium adametzioides AS-53, a fungus obtained from an unidentified marine sponge. The unambiguous assignment of the relative and absolute configuration for the spiro center C-2 of compound 1 was solved by the combination of NMR and ECD measurements with Density-Functional Theory (DFT conformational analysis and Time-Dependent Density-Functional Theory-Electronic Circular Dichroism (TDDFT-ECD calculations. The spiro[furan-2,7'-pyrazino[1,2-b][1,2]oxazine] skeleton of 1 has not been reported yet among natural products and the biosynthetic pathway for 1 and 2 was discussed. Compounds 1 and 2 showed inhibitory activity against the pathogenic fungus Alternaria brassicae.

  1. Synthesis and structure of PbBipy2(1-B10H9S(CH3)2)2

    International Nuclear Information System (INIS)

    Orlova, A.M.; Sivaev, I.B.; Lagun, V.L.; Katser, S.B.; Solntsev, K.A.; Kuznetsov, N.T.

    1993-01-01

    Lead complex with B 10 H 9 S(CH 3 ) 2 - anion and 2,2'-bipyridine was synthesized and characterized. According to the data of X-ray diffraction analysis the crystals belong to monoclinic crystal system, sp. gr. P2 1 /a: a = 9.940(4), b 31.568(4), c = 13.458(2) A, β = 111.09(2) deg, V = 3940(2) A 3 , Z = 4. The structure consists of monomer units PbBipy 2 (1-B 10 H 9 S(CH 3 ) 2 ) 2 . The Pb-B distances are within 3.24-3.55 A. 15 refs., 1 fig., 2 tabs

  2. A novel inorganic-organic compound: Synthesis and structural characterization of tin(II) phenylbis(phosphonate), Sn2(PO3C6H4PO3)

    International Nuclear Information System (INIS)

    Subbiah, Ayyappan; Bhuvanesh, Nattamai; Clearfield, Abraham

    2005-01-01

    A novel tin(II) phenylbis(phosphonate) compound has been synthesized hydrothermally and its structure has been determined by single crystal X-ray diffraction. The structure is monoclinic, space group P2 1 /c (no. 14), a=4.8094(4), b=16.2871(13), c=6.9107(6)A; β=106.292(6) o , V=519.59(7)A 3 , Z=2. The three-dimensional structure consists of 3-coordinated tin and 4-coordinated phosphorus double layers separated (pillared) by phenyl rings. These phenyl rings are placed 4.8A apart along the a-axis in the structure resulting in lower surface area (∼14m 2 /g). The porosity has been increased by replacing phenyl groups by methyl groups (∼31m 2 /g)

  3. 1,3-Diphenyl-3,4-dihydrobenzo[b][1,6]naphthyridine

    Directory of Open Access Journals (Sweden)

    Werner Seebacher

    2010-05-01

    Full Text Available The title compound, C24H18N2, is the first structural example containing the 3,4-dihydrobenzo[b][1,6]naphthyridine fragment. It was synthesized from 2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one and was crystallized from a methanol–ethanol solution over two years as a racemate. The C=N double bond [1.2868 (15 Å] is bent significantly out of the plane of the aromatic bicyclic ring system [N—C—C—C = −157.63 (12°] and out of the plane of the phenyl ring bonded at the 1-position [N—C—C—C = 41.15 (16°].

  4. Magnetic properties of two new compounds: Pr2Ni3Si5 and Ho2Ni3Si5

    International Nuclear Information System (INIS)

    Mazumdar, C.; Padalia, B.D.; Godart, C.

    1994-01-01

    Formation of two more new materials, Pr 2 Ni 3 Si 5 and Ho 2 Ni 3 Si 5 , of the series, R 2 Ni 3 Si 5 (R = rare earth and Y) and their magnetic properties are reported here. These materials crystallize in the orthorhombic U 2 Co 3 Si 5 -type structure (space group Ibam). Magnetic susceptibility measurement in the temperature range 5 K--300 K show that the compound Pr 2 Ni 3 Si 5 order antiferromagnetically at T N ∼ 8.5 K and Ho 2 Ni 3 Si 5 at ∼ 6 K. Considering T N (Gd 2 Ni 3 Si 5 ) ∼ 15 K, T N (Pr 2 Ni 3 Si 5 ) ∼ 8.5 K is rather high. The magnetic susceptibility of both of the materials, in the paramagnetic state, follows a Curie-Weiss law with effective moment close to that of the corresponding free trivalent rare earth ion

  5. Synthesis, structure, and characterization of two new bismuth(III) selenite/tellurite nitrates: [(Bi3O2)(SeO3)2](NO3) and [Bi(TeO3)](NO3)

    Science.gov (United States)

    Meng, Chang-Yu; Wei, Ming-Fang; Geng, Lei; Hu, Pei-Qing; Yu, Meng-Xia; Cheng, Wen-Dan

    2016-07-01

    Two new bismuth(III) selenite/tellurite nitrates, [(Bi3O2)(SeO3)2](NO3) and [Bi(TeO3)](NO3), have been synthesized by conventional facile hydrothermal method at middle temperature 200 °C and characterized by single-crystal X-ray diffraction, powder diffraction, UV-vis-NIR optical absorption spectrum, infrared spectrum and thermal analylsis. Both [(Bi3O2)(SeO3)2](NO3) and [Bi(TeO3)](NO3) crystallize in the monoclinic centronsymmetric space group P21/c with a=9.9403(4) Å, b=9.6857(4) Å, c=10.6864(5) Å, β=93.1150(10)° for [(Bi3O2)(SeO3)2](NO3) and a=8.1489(3) Å, b=9.0663(4) Å, c=7.4729(3) Å, β=114.899(2)° for Bi(TeO3)(NO3), respectively. The two compounds, whose structures are composed of three different asymmetric building units, exhibit two different types of structures. The structure of [(Bi3O2)(SeO3)2](NO3) features a three-dimensional (3D) bismuth(III) selenite cationic tunnel structure [(Bi3O2)(SeO3)2] 3∞ with NO3- anion group filling in the 1D tunnel along b axis. The structure of [Bi(TeO3)](NO3) features 2D bismuth(III) tellurite [Bi(TeO3)2]2∞ layers separated by NO3- anion groups. The results of optical diffuse-reflectance spectrum measurements and electronic structure calculations based on density functional theory methods show that the two compounds are wide band-gap semiconductors.

  6. Use of 3-(4-hydroxyphenyl)propionic acid as electron donating compound in a potentiometric aflatoxin M{sub 1}-immunosensor

    Energy Technology Data Exchange (ETDEWEB)

    Rameil, Steffen, E-mail: s.rameil@r-biopharm.de [R-Biopharm AG, An der neuen Bergstrasse 17, 64297 Darmstadt (Germany); Schubert, Peter, E-mail: p.schubert@r-biopharm.de [R-Biopharm AG, An der neuen Bergstrasse 17, 64297 Darmstadt (Germany); Grundmann, Peter, E-mail: peter.grundmann@jennewein-biotech.de [R-Biopharm AG, An der neuen Bergstrasse 17, 64297 Darmstadt (Germany); Dietrich, Richard, E-mail: R.Dietrich@mh.vetmed.uni-muenchen.de [Department of Veterinary Sciences, University of Munich, Schoenleutner Str 8, 85764 Oberschleissheim (Germany); Maertlbauer, Erwin, E-mail: E.Maertlbauer@mh.vetmed.uni-muenchen.de [Department of Veterinary Sciences, University of Munich, Schoenleutner Str 8, 85764 Oberschleissheim (Germany)

    2010-02-19

    We developed a potentiometric aflatoxin M{sub 1}-immunosensor which utilizes 3-(4-hydroxyphenyl)propionic acid (p-HPPA) as electron donating compound for horseradish peroxidase (HRP; EC 1.11.1.7). The assay system consists of a polypyrrole-surface-working electrode coated with a polyclonal anti-M{sub 1} antibody (pAb-AFM{sub 1}), a Ag/AgCl reference electrode and a HRP-aflatoxin B{sub 1} conjugate (HRP-AFB{sub 1} conjugate). To optimize the potentiometric measuring system p-HPPA as well as related compounds serving as electron donating compounds were compared. Also the influence of different buffer systems, varying pH and substrate concentrations on signal intensity was investigated. Our results suggest that reaction conditions that favor the formation of Pummerer's type ketones lead to an increase in signal intensity rather than formation of fluorescent dye. Comparison with commercial ready-to-use HRP electron donating compounds such as 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt (ABTS), o-phenylenediamine (OPD) or 3,3',5,5'-tetramethylbenzidine (TMB) showed that only 34%, 77% and 49% of the signal intensity of p-HPPA were reached, respectively. The optimized assay had a detection limit of 40 pg mL{sup -1} and allowed detection of 500 pg mL{sup -1} (FDA action limit) aflatoxin M{sub 1} (AFM{sub 1}) in pasteurized milk and UHT-milk containing 0.3-3.8% fat within 10 min without any sample treatment. The working range was between 250 and 2000 pg mL{sup -1} AFM{sub 1}.

  7. On possibility origination of superconductivity in MgB sub 2 compound

    CERN Document Server

    Zajtsev, R O

    2001-01-01

    The mechanism of originating superconductivity in the MgB sub 2 is studied on the basis of the Hubbard generalized model. The possibility of existence of the Cooper instability in the system with jumps between the cations and anions of the nontransient elements is established with application of the notion on the strong interaction. Filling of the boron four electron p-shell and the magnesium two-electron 3s sup 2 shell is considered with an account of the hexagonal symmetry of the MgB sub 2 elementary cell. The phase diagram of existing the superconductivity in dependence on the filling rate of the (n sub p)p sup 6 and (n sub s)s sup 2 -shells of the nontransient elements is plotted

  8. Supraconductivity of TR-Ru3Si2 compounds (TR = La, Ce)

    International Nuclear Information System (INIS)

    Godart, C.; Gupta, L.C.; Parks, R.D.; Rauschwalbe, U.; Alheim, U.; Gottwick, U.; Lieke, W.; Steglich, F.

    1984-01-01

    A new family of superconducting ternary silicides MRu 3 Si 2 with M = La (Tsub(s) approximately 7 K), Y and Th was discovered by Barz and Vandenberg. Same compounds with M from Nd to Tm are magnetic and not superconductors. We studied superconductivity in the solid solution Cesub(1-x)Lasub(x)Ru 3 Si 2 of hexagonal structure from x = 0 to 1. CeRu 3 Si 2 is type II superconductor (Tsub(s) approximately 1 K), like LaRu 3 Si 2 , and is mixed valent (M.V.). Spin fluctuations temperature (Tsub(sf) approximately 440 K) is between these of non superconducting M.V. like CeSn 3 (Tsub(sf) approximately 270) and these of superconducting M.V. like CeRu 2 (Tsub(sf) approximately 770 K). Cesub(1-x)Lasub(x)Ru 3 Si 2 is the first M.V. system of Ce which is superconductor from x = 0 to 1 [fr

  9. Synthesis of 2-phenyl- and 2,3-diphenyl-quinolin-4-carboxylic acid derivatives

    International Nuclear Information System (INIS)

    Elhadi, S. A.

    2004-09-01

    Quinolin derivatives are a group of compounds known to possess a wide range of biological activities. The chemistry of quinolines together with their corresponding aldehydes were dealt with in chapter one of this study. Special emphasis was given to the chemistry of benzaldehyde. Twenty five 2-phenyl- and 2,3-diphenyl-quinolin-4-carboxylic acid derivatives together with their corresponding intermediates were prepared in this work. Basically, the synthetic design of these compounds arise from the appropriate disconnections of the target 2-phenyl and 2,3-diphenyl-quinolin-4-carboxylic acids. The retro synthesis analysis of these compounds reveals pyruvic acid, aromatic amine and benzaldehyde or phenyl pyruvic acid, aromatic amine and benzaldehyde as possible logical precursors for 2-phenyl-and 2,3-diphenyl- quinoline-4-carboxylic acids respectively. The purity and identities of the synthesized compounds were elucidated through chromatographic and spectroscopic techniques. The compounds were heavily subjected to spectroscopic analysis (UV, IR, GC/MS, 1 H-and 13 C- NMR). The appropriate disconnections and the mechanisms of the corresponding reactions were given and discussed in chapter three. The spectral data were interpreted and correlated with the target structures. The prepared 2-phenyl- and 2,3-diphenyl-quinoline-4-carboxylic acid derivatives were screened for their antibacterial activity. The compounds were tested against the standard bacterial organisms B. subtilis, S. aureus, E. coli and P. vulgaris. Some of these compounds were devoid of antibacterial activity against S. aureus and P. vulgaris, while others showed moderate activity. All of the tested compounds showed an activity against B. subtilis and E. coli. 2,3-diphenyl -6-sulphanilamide-quinolin-4-carboxylic acid showed the highest activity against the four standard tested organisms.(Author)

  10. Synthesis of 2-phenyl- and 2,3-diphenyl-quinolin-4-carboxylic acid derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Elhadi, S A [Department of Chemistry, Faculty of Education, University of Khartoum, Khartoum (Sudan)

    2004-09-01

    Quinolin derivatives are a group of compounds known to possess a wide range of biological activities. The chemistry of quinolines together with their corresponding aldehydes were dealt with in chapter one of this study. Special emphasis was given to the chemistry of benzaldehyde. Twenty five 2-phenyl- and 2,3-diphenyl-quinolin-4-carboxylic acid derivatives together with their corresponding intermediates were prepared in this work. Basically, the synthetic design of these compounds arise from the appropriate disconnections of the target 2-phenyl and 2,3-diphenyl-quinolin-4-carboxylic acids. The retro synthesis analysis of these compounds reveals pyruvic acid, aromatic amine and benzaldehyde or phenyl pyruvic acid, aromatic amine and benzaldehyde as possible logical precursors for 2-phenyl-and 2,3-diphenyl- quinoline-4-carboxylic acids respectively. The purity and identities of the synthesized compounds were elucidated through chromatographic and spectroscopic techniques. The compounds were heavily subjected to spectroscopic analysis (UV, IR, GC/MS, {sup 1}H-and {sup 13}C- NMR). The appropriate disconnections and the mechanisms of the corresponding reactions were given and discussed in chapter three. The spectral data were interpreted and correlated with the target structures. The prepared 2-phenyl- and 2,3-diphenyl-quinoline-4-carboxylic acid derivatives were screened for their antibacterial activity. The compounds were tested against the standard bacterial organisms B. subtilis, S. aureus, E. coli and P. vulgaris. Some of these compounds were devoid of antibacterial activity against S. aureus and P. vulgaris, while others showed moderate activity. All of the tested compounds showed an activity against B. subtilis and E. coli. 2,3-diphenyl -6-sulphanilamide-quinolin-4-carboxylic acid showed the highest activity against the four standard tested organisms.(Author)

  11. 4,10-Diallyloxy-1,2,3,6b,7,8,9,12b-octahydroperylene

    Directory of Open Access Journals (Sweden)

    Terrill D. Smith

    2010-01-01

    Full Text Available In the title compound, C26H28O2, the central atoms are coplanar, with the –CH2—CH2– links of the cyclohexene groups lying to either side of the plane and with the diallyloxy residues twisted out of this plane [C—C—O—C torsion angles = 16.6 (3 and −13.9 (3°]. In the crystal structure, molecules are connected into chains propagating in [100] via C—H...π interactions.

  12. Two new two-dimensional organically templated phosphite compounds: (C6H16N2)0.5[M(HPO3)F], M=Fe(II) and Co(II): Solvothermal synthesis, crystal structures, thermal, spectroscopic, and magnetic properties

    International Nuclear Information System (INIS)

    Fernandez-Armas, Sergio; Mesa, Jose L.; Pizarro, Jose L.; Chung, U-Chan; Arriortua, Maria I.; Rojo, Teofilo

    2005-01-01

    The organically templated (C 6 H 16 N 2 ) 0.5 [M(HPO 3 )F] [M(II)=Fe (1) and Co (2)] compounds have been synthesized by using mild hydrothermal conditions under autogeneous pressure. The crystal structures have been determined from X-ray single-crystal diffraction data. The compounds are isostructural and crystallize in the C2/c monoclinic space group. The unit-cell parameters are a=5.607(1), b=21.276(4), c=11.652(1)A, β=93.74(1) deg. for the iron phase and a=5.5822(7), b=21.325(3), c=11.4910(1)A, β=93.464(9) o for the cobalt compound with Z=4. The crystal structure of these compounds consists of [M(HPO 3 )F] - anionic sheets. The layers are constructed from chains which contain [M 2 O 6 F 3 ] dimeric units linked by fluoride ions. The trans-1,4-diaminocyclohexane cations are placed in the interlayer space. The IR and Raman spectra show the bands corresponding to the phosphite oxoanion and organic dication. The Dq and Racah (B and C) parameters have been calculated from the diffuse reflectance spectra in the visible region. Dq parameter is 790cm -1 for compound (1). For phase (2) the Dq value is 725cm -1 and B and C are 930 and 4100cm -1 , respectively. The thermal evolution of the molar magnetic susceptibilities of these compounds show maxima at 20.0 and 6.0K for the iron(II) and cobalt(II) phases, respectively. These results indicate the existence of antiferromagnetic interactions in both compounds

  13. Synthesis and crystal structures of 2-methyl-4-aryl-5-oxo-5H-indeno [1,2-b] pyridine carboxylate derivatives

    DEFF Research Database (Denmark)

    Pandian, Ramesh; Naushad, Edayadulla; Vijayakumar, Vinodhkumar

    2014-01-01

    pyridine derivatives through oxidation. Consequently, the interest in this aromatization reaction, investigation of a wide range of 1, 4-DHPs continues to attract the attention of researchers. Herein, we report the preparation of pyridine derivatives and the crystal structures determined by X......-ray crystallographic methods.Results: The crystal structures and conformational studies of two organic compounds, namely ethyl 2-methyl-4-phenyl-5-oxo-5H-indeno [1,2-b] pyridine-3-carboxylate (I) and ethyl 2-methyl-4-(4 chlorophenyl)-5-oxo-5H-indeno [1,2-b] pyridine-3-carboxylate (II) are reported. The terminal ethyl......) dimer running along 011 direction.Conclusion: The crystal structures ethyl 2-methyl-4-phenyl-5-oxo-5H-indeno [1,2-b] pyridine-3-carboxylate and ethyl 2-methyl-4-(4 chlorophenyl)-5-oxo-5H-indeno [1,2-b] pyridine-3-carboxylate have been investigated in detail. The terminal ethyl group of compound I...

  14. Polyketides with α-Glucosidase Inhibitory Activity from a Mangrove Endophytic Fungus, Penicillium sp. HN29-3B1.

    Science.gov (United States)

    Liu, Yayue; Yang, Qin; Xia, Guoping; Huang, Hongbo; Li, Hanxiang; Ma, Lin; Lu, Yongjun; He, Lei; Xia, Xuekui; She, Zhigang

    2015-08-28

    Five new compounds, pinazaphilones A and B (1, 2), two phenolic compounds (4, 5), and penicidone D (6), together with the known Sch 1385568 (3), (±)-penifupyrone (7), 3-O-methylfunicone (8), 5-methylbenzene-1,3-diol (9), and 2,4-dihydroxy-6-methylbenzoic acid (10) were obtained from the culture of the endophytic fungus Penicillium sp. HN29-3B1, which was isolated from a fresh branch of the mangrove plant Cerbera manghas collected from the South China Sea. Their structures were determined by analysis of 1D and 2D NMR and mass spectroscopic data. Structures of compounds 4 and 7 were further confirmed by a single-crystal X-ray diffraction experiment using Cu Kα radiation. The absolute configurations of compounds 1-3 were assigned by quantum chemical calculations of the electronic circular dichroic spectra. Compounds 2, 3, 5, and 7 inhibited α-glucosidase with IC50 values of 28.0, 16.6, 2.2, and 14.4 μM, respectively, and are thus more potent than the positive control, acarbose.

  15. Interactions of endosulfan and methoxychlor involving CYP3A4 and CYP2B6 in human HepaRG cells.

    Science.gov (United States)

    Savary, Camille C; Jossé, Rozenn; Bruyère, Arnaud; Guillet, Fabrice; Robin, Marie-Anne; Guillouzo, André

    2014-08-01

    Humans are usually exposed to several pesticides simultaneously; consequently, combined actions between pesticides themselves or between pesticides and other chemicals need to be addressed in the risk assessment. Many pesticides are efficient activators of pregnane X receptor (PXR) and/or constitutive androstane receptor (CAR), two major nuclear receptors that are also activated by other substrates. In the present work, we searched for interactions between endosulfan and methoxychlor, two organochlorine pesticides whose major routes of metabolism involve CAR- and PXR-regulated CYP3A4 and CYP2B6, and whose mechanisms of action in humans remain poorly understood. For this purpose, HepaRG cells were treated with both pesticides separately or in mixture for 24 hours or 2 weeks at concentrations relevant to human exposure levels. In combination they exerted synergistic cytotoxic effects. Whatever the duration of treatment, both compounds increased CYP3A4 and CYP2B6 mRNA levels while differently affecting their corresponding activities. Endosulfan exerted a direct reversible inhibition of CYP3A4 activity that was confirmed in human liver microsomes. By contrast, methoxychlor induced this activity. The effects of the mixture on CYP3A4 activity were equal to the sum of those of each individual compound, suggesting an additive effect of each pesticide. Despite CYP2B6 activity being unchanged and increased with endosulfan and methoxychlor, respectively, no change was observed with their mixture, supporting an antagonistic effect. Altogether, our data suggest that CAR and PXR activators endosulfan and methoxychlor can interact together and with other exogenous substrates in human hepatocytes. Their effects on CYP3A4 and CYP2B6 activities could have important consequences if extrapolated to the in vivo situation. Copyright © 2014 by The American Society for Pharmacology and Experimental Therapeutics.

  16. Phase formation in the Li2MoO4–K2MoO4–In2(MoO4)3 system and crystal structures of new compounds K3InMo4O15 and LiK2In(MoO4)3

    International Nuclear Information System (INIS)

    Khal’baeva, Klara M.; Solodovnikov, Sergey F.; Khaikina, Elena G.; Kadyrova, Yuliya M.; Solodovnikova, Zoya A.; Basovich, Olga M.

    2012-01-01

    XRD study of solid-phase interaction in the Li 2 MoO 4 –K 2 MoO 4 –In 2 (MoO 4 ) 3 system was performed. The boundary K 2 MoO 4 –In 2 (MoO 4 ) 3 system is an non-quasibinary join of the K 2 O–In 2 O 3 –MoO 3 system where a new polymolybdate K 3 InMo 4 O 15 isotypic to K 3 FeMo 4 O 15 was found. In the structure (a=33.2905(8), b=5.8610(1), c=15.8967(4) Å, β=90.725(1)°, sp. gr. C2/c, Z=8, R(F)=0.0407), InO 6 octahedra, Mo 2 O 7 diortho groups and MoO 4 tetrahedra form infinite ribbons {[In(MoO 4 ) 2 (Mo 2 O 7 )] 3− } ∞ along the b-axis. Between the chains, 8- to 10-coordinate potassium cations are located. A subsolidus phase diagram of the Li 2 MoO 4 –K 2 MoO 4 –In 2 (MoO 4 ) 3 system was constructed and a novel triple molybdate LiK 2 In(MoO 4 ) 3 was revealed. Its crystal structure (a=7.0087(2), b=9.2269(3), c=10.1289(3) Å, β=107.401(1)°, sp. gr. P2 1 , Z=2, R(F)=0.0280) contains an open framework of vertex-shared MoO 4 tetrahedra, InO 6 octahedra and LiO 5 tetragonal pyramids with nine- and seven-coordinate potassium ions in the framework channels. - Graphical abstract: Exploring the Li 2 MoO 4 –K 2 MoO 4 –In 2 (MoO 4 ) 3 system showed its partial non-quasibinarity and revealed new compounds K 3 InMo 4 O 15 (isotypic to K 3 FeMo 4 O 15 ) and LiK 2 In(MoO 4 ) 3 which were structurally studied. An open framework of the latter is formed by vertex-shared MoO 4 tetrahedra, InO 6 octahedra and LiO 5 tetragonal pyramids. Highlights: ► Subsolidus phase relations in the Li 2 MoO 4 –K 2 MoO 4 –In 2 (MoO 4 ) 3 system were explored. ► The K 2 MoO 4 –In 2 (MoO 4 ) 3 system is a non-quasibinary join of the K 2 O–In 2 O 3 –MoO 3 system. ► New compounds K 3 InMo 4 O 15 and LiK 2 In(MoO 4 ) 3 were obtained and structurally studied. ► K 3 InMo 4 O 15 is isotypic to K 3 FeMo 4 O 15 and carries bands of InO 6 , MoO 4 and Mo 2 O 7 units. ► An open framework of LiK 2 In(MoO 4 ) 3 is formed by polyhedra MoO 4 , InO 6 and LiO 5 .

  17. New hydride compounds of 1,4-diazabicyclo[2.2.2]octane and its dication with borine and tetrahydridoborate anion and products of their transformations

    International Nuclear Information System (INIS)

    Shevchenko, Yu.N.; Yashina, N.I.; Markova, O.Z.; Trachevskij, V.V.

    1996-01-01

    New compounds [dabcoH 2 ](BH 4 ) 2 , dabco(BH 3 ) 2 2H 2 , [dabco(BH 3 ) 2 H 2 ] n have been synthesized by means of interaction between dihydrochloride of 1,4-diazobicyclo[2.2.2] octane (dabco) and NaBH 4 in the medium of nonaqueous solvents (glyme, diglyme, tetrahydrofuran, dimethylsulfoxide) and identified by the methods of element analysis, conductometry, 1 H, 11 B, 14 N NMR, IR spectroscopy and thermal analysis. A mechanism is suggested and the conditions are defined for mutual transformations of the compounds studied. Their ability to bind reversibly molecular hydrogen has been revealed for the first time. 19 refs.; 3 figs.; 1 tab

  18. Investigations into the PbO-TeO2-B2O3 glass system

    International Nuclear Information System (INIS)

    Basariya, F.P.; Gugushvili, G.M.

    1975-01-01

    Based on the results of investigations of the system A-TeO 2 -B 2 O 3 and from the ternary phase diagram a region is determined of stable nonorganic glasses of the system PbO-TeO 2 -B 2 O 3 noncrystallizable at a temperature of 300 0 C and showing satisfactory chemical stability, as well as satisfactory isolation properties up to 300 0 C. On addition of an optimum amount of tellurium oxide one can obtain low-melting glasses with a temperature interval of 250-300 0 C. It is established that the substitution of PbO by TeO 2 or B 2 O 3 , or TeO 2 by B 2 O 3 leads to a decrease in the glass density. (author)

  19. Difference in Reactivity during Alkylation of 2-(2-Hydroxyaryl)-1,3-indanedione and N-(2-Hydroxyphenyl)phthalimide

    Energy Technology Data Exchange (ETDEWEB)

    Song, Hyun Nam; Kim, Hyoung Shik; Kim, Jae Nyoung [Chonnam National University, Gwangju (Korea, Republic of)

    1999-06-15

    Friedel-Crafts type reactions of ninhydrin (1,2,3-indantrione) have been examined by us and other groups. Besides the common arene compounds phenolic compounds could be used to prepare the corresponding 2-(2-hydroxyaryl)-2- hydroxy-1,3-indanedione derivatives such as 1. Recently, we have reported on the unusual formation of benzo[b]indeno[2,1-d]furanone ring system 3 as well as the normally expected 2 during alkylation of 2-(2-hydroxyaryl)- 2-hydroxy-1,3-indanedione derivative 1 as shown in Scheme 1

  20. Quinolactacins A, B and C: novel quinolone compounds from Penicillium sp. EPF-6. II. Physico-chemical properties and structure elucidation.

    Science.gov (United States)

    Takahashi, S; Kakinuma, N; Iwai, H; Yanagisawa, T; Nagai, K; Suzuki, K; Tokunaga, T; Nakagawa, A

    2000-11-01

    Three novel quinolone compounds, quinolactacins A (1), B (2) and C (3), have been found from the fermentation broth of Penicillium sp. EPF-6, a fungus isolated from the larvae of mulberry pyralid (Margaronia pyloalis Welker). The molecular formulas of 1, 2 and 3 were determined to be C16H18N2O2, C15H16N2O2 and C16H18N2O3, respectively by FAB-MS and NMR spectral analyses. The structures of these compounds have a novel quinolone skeleton with a gamma-lactam ring consisting of C12H8N2O2 as the common chromophore.

  1. Synthesis of α-amino-1,3-dicarbonyl compounds via Ugi flow chemistry reaction: access to functionalized 1,2,3-triazoles.

    Science.gov (United States)

    Vasconcelos, Stanley N S; Fornari, Evelin; Caracelli, Ignez; Stefani, Hélio A

    2017-11-01

    The Ugi multicomponent reaction has been used as an important synthetic route to obtain compounds with potential biological activity. We present the rapid and efficient synthesis of [Formula: see text]-amino-1,3-dicarbonyl compounds in moderate to good yields via Ugi flow chemistry reactions performed with a continuous flow reactor. Such [Formula: see text]-amino-1,3-dicarbonyl compounds can act as precursors for the production of [Formula: see text]-amino acids via hydrolysis of the ethyl ester group as well as building blocks for the synthesis of novel compounds with the 1,2,3-triazole ring. The [Formula: see text]-amino acid derivatives of the Ugi flow chemistry reaction products were then used for dipeptide synthesis.

  2. Specific non-bonding contacts in the crystal structure of [Mo33-S)(μ-S2)3(S2CNEt2)3]Cl0.53Br0.47 solid solution

    International Nuclear Information System (INIS)

    Virovets, A.V.; Volkov, O.V.

    2000-01-01

    Solid solution [Mo 3 S 7 (dtc) 3 ]Cl 0.53 Br 0.47 (dtc diethyl-dithiocarbamate) featuring the following parameters of monoclinic all: a = 14.541(2), b = 12.407(2), c = 18.117(2) A, β = 90.032(9) deg, sp.gr. P2 1 /n, Z = 4, d cal = 2.107 g/cm 3 , was studied by the method of X-ray diffraction analysis. Formation of ionic pairs with axial contact 3S ax ...Br, its length 3.028-3.105 A, in the compound structure was ascertained. For compounds [Mo 3 S 7 (dtc) 3 ] Hal (Hal = Cl, Br, I) a regular growth in S...Hal distances in the series Cl-Br-I was pointed out, meanwhile the distances remained shorted than the van-der-Waals sums of sulfur and halogen radii [ru

  3. Nuclear magnetic resonance study of (Y[sub 1-x]R[sub x])[sub 2]Co[sub 14]B compounds (R=Gd, Tb)

    Energy Technology Data Exchange (ETDEWEB)

    Myojin, T. (Takamatsu National Coll. of Technology, Takamatsu (Japan)); Hayashi, M. (Takamatsu Coll. (Japan)); Ohno, T. (Faculty of Engineering, Tokushima Univ. (Japan)); Imaeda, Y. (Faculty of Engineering, Tokushima Bunri Univ., Shido (Japan)); Ushida, T. (Faculty of Engineering, Tokushima Bunri Univ., Shido (Japan)); Tsujimura, A. (Faculty of Engineering, Tokushima Bunri Univ., Shido (Japan)); Hihara, T. (Faculty of Integrated Arts and Sciences, Hiroshima Univ. (Japan))

    1993-03-15

    Influence of the Gd spin on the Co hyperfine field has been studied by [sup 59] Co nuclear magnetic resonance (NMR) in (Y[sub 1-x]Gd[sub x])[sub 2]Co[sub 14]B compounds. It is shown that the hyperfine coupling constants from the Gd spin for 8j[sub 1] and 8j[sub 2] sites are negative while those for 16k[sub 1] and 16k[sub 2] sites are positive. The dependence of the spin orientation temperature on the non-magnetic Y concentration in (Y[sub 1-x]Tb[sub x])[sub 2]Co[sub 14]B is also investigated by magnetization and [sup 59]Co NMR measurements. A spin phase diagram for this compound is proposed. (orig.)

  4. Weak activity of haloalkane dehalogenase LinB with 1,2,3-trichloropropane revealed by X-Ray crystallography and microcalorimetry.

    Science.gov (United States)

    Monincová, Marta; Prokop, Zbynek; Vévodová, Jitka; Nagata, Yuji; Damborsky, Jirí

    2007-03-01

    1,2,3-Trichloropropane (TCP) is a highly toxic and recalcitrant compound. Haloalkane dehalogenases are bacterial enzymes that catalyze the cleavage of a carbon-halogen bond in a wide range of organic halogenated compounds. Haloalkane dehalogenase LinB from Sphingobium japonicum UT26 has, for a long time, been considered inactive with TCP, since the reaction cannot be easily detected by conventional analytical methods. Here we demonstrate detection of the weak activity (k(cat) = 0.005 s(-1)) of LinB with TCP using X-ray crystallography and microcalorimetry. This observation makes LinB a useful starting material for the development of a new biocatalyst toward TCP by protein engineering. Microcalorimetry is proposed to be a universal method for the detection of weak enzymatic activities. Detection of these activities is becoming increasingly important for engineering novel biocatalysts using the scaffolds of proteins with promiscuous activities.

  5. Weak Activity of Haloalkane Dehalogenase LinB with 1,2,3-Trichloropropane Revealed by X-Ray Crystallography and Microcalorimetry▿

    Science.gov (United States)

    Monincová, Marta; Prokop, Zbyněk; Vévodová, Jitka; Nagata, Yuji; Damborský, Jiří

    2007-01-01

    1,2,3-Trichloropropane (TCP) is a highly toxic and recalcitrant compound. Haloalkane dehalogenases are bacterial enzymes that catalyze the cleavage of a carbon-halogen bond in a wide range of organic halogenated compounds. Haloalkane dehalogenase LinB from Sphingobium japonicum UT26 has, for a long time, been considered inactive with TCP, since the reaction cannot be easily detected by conventional analytical methods. Here we demonstrate detection of the weak activity (kcat = 0.005 s−1) of LinB with TCP using X-ray crystallography and microcalorimetry. This observation makes LinB a useful starting material for the development of a new biocatalyst toward TCP by protein engineering. Microcalorimetry is proposed to be a universal method for the detection of weak enzymatic activities. Detection of these activities is becoming increasingly important for engineering novel biocatalysts using the scaffolds of proteins with promiscuous activities. PMID:17259360

  6. Tetrahydro-2,1,3-boraoxazines - a new group boron heterocyclics

    International Nuclear Information System (INIS)

    Piotrowska, H.; Serafin, B.; Urbanski, T.; Vasudeva, S.K.

    1977-01-01

    The synthesis of new group of compounds derivative of tetrahydro-2,1,3 boraoxazine(5) by condensation of aminoalcohols 3 with aryloboronic acids(4) was carried out. The properties of new compounds are presented. (B.C.)

  7. New ternary tantalum borides containing boron dumbbells: Experimental and theoretical studies of Ta2OsB2 and TaRuB

    Science.gov (United States)

    Mbarki, Mohammed; Touzani, Rachid St.; Rehorn, Christian W. G.; Gladisch, Fabian C.; Fokwa, Boniface P. T.

    2016-10-01

    The new ternary transition metal-rich borides Ta2OsB2 and TaRuB have been successfully synthesized by arc-melting the elements in a water-cooled crucible under an argon atmosphere. The crystal structures of both compounds were solved by single-crystal X-ray diffraction and their metal compositions were confirmed by EDX analysis. It was found that Ta2OsB2 and TaRuB crystallize in the tetragonal Nb2OsB2 (space group P4/mnc, no. 128) and the orthorhombic NbRuB (space group Pmma, no. 51) structure types with lattice parameters a=5.878(2) Å, c=6.857(2) Å and a=10.806(2) Å, b=3.196(1) Å, c=6.312(2) Å, respectively. Furthermore, crystallographic, electronic and bonding characteristics have been studied by density functional theory (DFT). Electronic structure relaxation has confirmed the crystallographic parameters while COHP bonding analysis indicates that B2-dummbells are the strongest bonds in both compounds. Moreover, the formation of osmium dumbbells in Ta2OsB2 through a Peierls distortion along the c-axis, is found to be the origin of superstructure formation. Magnetic susceptibility measurements reveal that the two phases are Pauli paramagnets, thus confirming the theoretical DOS prediction of metallic character. Also hints of superconductivity are found in the two phases, however lack of single phase samples has prevented confirmation. Furthermore, the thermodynamic stability of the two modifications of AMB (A=Nb, Ta; M =Ru, Os) are studied using DFT, as new possible phases containing either B4- or B2-units are predicted, the former being the most thermodynamically stable modification.

  8. Synthesis and antimicrobial activity of chromone-linked 2-pyridone fused with 1,2,4-triazoles, 1,2,4-triazines and 1,2,4-triazepines ring systems

    International Nuclear Information System (INIS)

    Ali, Tarik El-Sayed; Ibrahim, Magdy Ahmed

    2010-01-01

    Three series of novel fused nitrogen heterocyclic systems such as 1,2,4-triazolo[1,5-a ] pyridines (5-7 and 9), pyrido[1,2-b][1,2,4]triazines (10, 11, 13 and 15), and pyrido[1,2-b][1,2,4]triazepines (17, 18, 20 and 22) linked with a chromone moiety were synthesized from the key intermediate 1,6-diamino-(6-chloro-4-oxo-4H-chromen-3-yl)-2-oxo-1,2-dihydropyridine-3,5- dicarbonitrile (4) with some electrophilic reagents. The structures of the novel compounds were established by elemental analyses and spectral data. All the products were also screened in vitro for their antimicrobial activity. Compounds 7, 9 and 15 showed the highest activities when compared with the reference drugs. (author)

  9. Rhodomollacetals A-C, PTP1B Inhibitory Diterpenoids with a 2,3:5,6-Di-seco-grayanane Skeleton from the Leaves of Rhododendron molle.

    Science.gov (United States)

    Zhou, Junfei; Sun, Na; Zhang, Hanqi; Zheng, Guijuan; Liu, Junjun; Yao, Guangmin

    2017-10-06

    Three novel diterpenoids with an unprecedented 2,3:5,6-di-seco-grayanane carbon skeleton, rhodomollacetals A-C (1-3), are isolated from the leaves of Rhododendron molle. Their structures are elucidated by comprehensive spectroscopic techniques and single-crystal X-ray diffraction. Rhodomollacetal A (1) possesses a novel cis/cis/cis/cis-fused 6/6/6/6/5 pentacyclic ring system, featuring an unprecedented 11,13,18-trioxa-pentacyclo [8.7.1.1 5,8 .0 2,8 .0 12,17 ]nonadecane scaffold. Compounds 2 and 3 have a rare 4-oxatricyclo[7.2.1.0 1,6 ]dodecane moiety and a 2,3-dihydro-4H-pyran-4-one unit. Compounds 1-3 showed moderate PTP1B inhibitory activities, and their molecular dockings were investigated.

  10. Electronic and structural properties of B i2S e3:Cu

    Science.gov (United States)

    Sobczak, Kamil; Strak, Pawel; Kempisty, Pawel; Wolos, Agnieszka; Hruban, Andrzej; Materna, Andrzej; Borysiuk, Jolanta

    2018-04-01

    Electronic and structural properties of B i2S e3 and its extension to copper doped B i2S e3:Cu were studied using combined ab initio simulations and transmission electron microscopy based techniques, including electron energy loss spectroscopy, energy filtered transmission electron microscopy, and energy dispersive x-ray spectroscopy. The stability of the mixed phases was investigated for substitutional and intercalation changes of basic B i2S e3 structure. Four systems were compared: B i2S e3 , structures obtaining by Cu intercalation of the van der Waals gap, by substitution of Bi by Cu in quintuple layers, and C u2Se . The structures were identified and their electronic properties were obtained. Transmission electron microscopy measurements of B i2S e3 and the B i2S e3:Cu system identified the first structure as uniform and the second as composite, consisting of a nonuniform lower-Cu-content matrix and randomly distributed high-Cu-concentration precipitates. Critical comparison of the ab initio and experimental data identified the matrix as having a B i2S e3 dominant part with randomly distributed Cu-intercalated regions having 1Cu-B i2S e3 structure. The precipitates were determined to have 3Cu-B i2S e3 structure.

  11. Synthesis and investigation of aluminium uranium-containing compounds of Al[B5UO6]2[OH]·nH2O (B5=P, As) composition

    International Nuclear Information System (INIS)

    Chernorukov, N.G.; Sulejmanov, E.V.; Barch, S.V.

    2001-01-01

    The technique of synthesis of hydroxyuranophosphate and hydroxyuranoarsenate of aluminium is developed. Hydroxyuranophosphates and hydroxyuranoarsenates of aluminium are prepared by reaction of interaction of aqueous solutions of orthophosphoric (orthoarsenic) acid (0.05 mol/l), uranyl nitrate (0.05 mol/l) and aluminium nitrate (0.1 mol/l) at 20 Deg C. Peculiarities of the structure and thermal degradation reactions are studied by the methods of x-ray diffraction, IR spectroscopy, thermography. It is shown that in dependence on outer conditions in the systems Al[PUO 6 ] 2 ·[OH]·nH 2 O and Al[AsUO 6 ] 2 ·[OH]·nH 2 O crystal hydrates with hydrate numbers n=3-11(13) and anhydrous compounds form. The compounds have laminated type of lattice. Two-dimensional layers of [P(As)UO 6 ] ∞ n- are the basis of anion sublattice of these compounds. Aluminium in coordination surrounding of hydroxy groups and water molecules forms cationic sublattice [ru

  12. Hydrothermal synthesis, structures and optical properties of A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0)

    Science.gov (United States)

    Liu, Yunsheng; Mei, Dajiang; Xu, Jingli; Wu, Yuandong

    2015-12-01

    New alkali metal zinc selenites, A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0) were prepared through hydrothermal reactions. Li2Zn3(SeO3)4·2H2O (1) crystallizes in the monoclinic space group P21/c with lattice parameters a=8.123(4), b=9.139(4), c=7.938(3) Å, β=112.838(9)°. Na2Zn3(SeO3)4·2H2O (2) crystallizes in the monoclinic space group C2/c with lattice parameters a=15.7940(18), b=6.5744(8), c=14.6787(17) Å, β=107.396(3)°. K2Zn3(SeO3)4 (3) crystallizes in the monoclinic space group C2/c with lattice parameters a=11.3584(12), b=8.6091(9), c=13.6816(14) Å, β=93.456(2)°. The anionic structures are composed of [Zn3O12]18- sheets, chains, and "isolated" units in compound 1, 2, 3, respectively, and trigonal pyramids SeO32-. The compounds were characterized by the solid state UV-vis-NIR diffuse reflectance spectroscopy, infrared spectra and thermogravimetric analysis.

  13. Standard enthalpies of formation of selected Rh{sub 2}YZ Heusler compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Ming, E-mail: myin1@hawk.iit.edu; Nash, Philip

    2015-11-25

    The standard enthalpies of formation (Δ{sub f}H°) of selected ternary Rh-based Rh{sub 2}YZ (Y = Cu, Fe, Mn, Ni, Ru, Ti, V; Z = Al, Ga, In, Si, Ge, Sn) compounds were measured using high temperature direct reaction calorimetry. The measured standard enthalpies of formation (in kJ/mol of atoms) are, for the Heusler compound Rh{sub 2}MnSn (−40.1 ± 3.6), for the B2-structured compounds: Rh{sub 2}FeAl (−48.5 ± 2.9); Rh{sub 2}MnAl (−72.4 ± 2.7); Rh{sub 2}MnGa (−55.3 ± 2.0); Rh{sub 2}MnIn (−35.3 ± 1.9), for the tetragonal compounds: Rh{sub 2}FeSn (−28.9 ± 1.3); Rh{sub 2}TiAl (−97.6 ± 2.2); Rh{sub 2}TiGa (−79.0 ± 1.8); Rh{sub 2}TiSn (−74.7 ± 3.1). Values are compared with those from first principles calculations in published papers and the Open Quantum Materials Database (OQMD). Lattice parameters of these compounds are determined using X-ray diffraction analysis (XRD). Microstructures were characterized using scanning electron microscopy (SEM) and Energy Dispersive Spectroscopy (EDS). - Highlights: • Standard enthalpies of formation of Rh{sub 2}YZ were measured using a drop calorimeter. • Measured enthalpies agree with first principles data in general. • Lattice parameters and related phase relationships were consistent with literature data. • Rh{sub 2}TiSn of tI8 structure were reported for the first time.

  14. Effect of ZnO, ZrO2 and B2O3 on clinkerization process. Part I. Clinkerization reactions and clinker composition

    Directory of Open Access Journals (Sweden)

    Palacios, M.

    2008-12-01

    Full Text Available The use of clay-based product waste as an alternative prime material in Portland cement raw mixes raises the ZnO, ZrO2 and B2O3 content in the clinker. These compounds are found in the enamelled surface of the tile added to the raw mix. The present study explores the effect of adding 0.5 and 2% ZnO, ZrO2 and B2O3 to the raw mix, separately and jointly, on clinkerization and the distribution and morphology of the mineral phases in the clinker. The findings showed that while ZnO and ZrO2 are fixed in the clinker, B2O3 is partially volatized. Zinc oxide acted as a flux, while neither ZrO2 nor B2O3 increased the molten phase. The addition of the oxides to the raw mix changed the content of the main mineral phases in the clinker. Zinc oxide lowered the C3S and C3A contents, ZrO2 reduced the ferritic phase and B2O3 stabilized C2S. New mineral phases, namely 3CaO·ZnO·2Al2O3 and CaZrO3, were identified in the clinkers obtained when 2% ZnO and ZrO2 were added to the raw mix.El empleo de residuos cerámicos como materia prima alternativa en la fabricación del crudo de cemento Portland, aumenta el contenido de ZnO, ZrO2 y B2O3 en el clinker. Estos elementos se encuentran en la capa esmaltada de los residuos cerámicos incorporados al crudo. Por ello el presente trabajo de investigación aborda el estudio del efecto que tiene la adición en el crudo de contenidos del 0,5 y 2% de ZnO, ZrO2 y B2O3 de manera individual y conjunta en los procesos de clinkerización, en la distribución y morfología de las fases mineralógicas del clinker.Los resultados obtenidos han demostrado que el ZnO y ZrO2 permanecen fijados en el clinker, sin embargo el B2O3 se volatiliza parcialmente. El ZnO actúa como fundente, mientras que el ZrO2 y el B2O3 no aumentan el contenido de fase fundida. La adición de estos óxidos al crudo modifica el contenido de las principales fases mineralógicas del clinker. El ZnO disminuye los contenidos de C3S y C3A, el ZrO2 disminuye

  15. A conformational switch high-throughput screening assay and allosteric inhibition of the flavivirus NS2B-NS3 protease.

    Directory of Open Access Journals (Sweden)

    Matthew Brecher

    2017-05-01

    Full Text Available The flavivirus genome encodes a single polyprotein precursor requiring multiple cleavages by host and viral proteases in order to produce the individual proteins that constitute an infectious virion. Previous studies have revealed that the NS2B cofactor of the viral NS2B-NS3 heterocomplex protease displays a conformational dynamic between active and inactive states. Here, we developed a conformational switch assay based on split luciferase complementation (SLC to monitor the conformational change of NS2B and to characterize candidate allosteric inhibitors. Binding of an active-site inhibitor to the protease resulted in a conformational change of NS2B and led to significant SLC enhancement. Mutagenesis of key residues at an allosteric site abolished this induced conformational change and SLC enhancement. We also performed a virtual screen of NCI library compounds to identify allosteric inhibitors, followed by in vitro biochemical screening of the resultant candidates. Only three of these compounds, NSC135618, 260594, and 146771, significantly inhibited the protease of Dengue virus 2 (DENV2 in vitro, with IC50 values of 1.8 μM, 11.4 μM, and 4.8 μM, respectively. Among the three compounds, only NSC135618 significantly suppressed the SLC enhancement triggered by binding of active-site inhibitor in a dose-dependent manner, indicating that it inhibits the conformational change of NS2B. Results from virus titer reduction assays revealed that NSC135618 is a broad spectrum flavivirus protease inhibitor, and can significantly reduce titers of DENV2, Zika virus (ZIKV, West Nile virus (WNV, and Yellow fever virus (YFV on A549 cells in vivo, with EC50 values in low micromolar range. In contrast, the cytotoxicity of NSC135618 is only moderate with CC50 of 48.8 μM on A549 cells. Moreover, NSC135618 inhibited ZIKV in human placental and neural progenitor cells relevant to ZIKV pathogenesis. Results from binding, kinetics, Western blot, mass spectrometry and

  16. Thermoelectric properties of quaternary (Bi,Sb){sub 2}(Te,Se){sub 3} compound

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Pengfei, E-mail: photon.bupt@gmail.com [State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, P.O. Box 72, Beijing 100876 (China); Li, Yiluan; Wu, Chengjie; Yu, Zhongyuan; Cao, Huawei; Zhang, Xianlong; Cai, Ningning; Zhong, Xuxia [State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, P.O. Box 72, Beijing 100876 (China); Wang, Shumin [State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China); Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology, 41296 Gothenburg (Sweden)

    2014-01-25

    Highlights: • Sb and Se spin–orbit coupling play a key role in the band structure. • Substituted Bi/Sb and Te/Se have a limited impact on the transport coefficients. • n-Type doping will be preferred for quaternary (Bi,Sb){sub 2}(Te,Se){sub 3} compound. -- Abstract: The quaternary (Bi,Sb){sub 2}(Te,Se){sub 3} compounds are investigated using first-principles study and Boltzmann transport theory. The energy band structure and density of states are studied in detail. The electronic transport coefficients are then calculated as a function of chemical potential. The figure of merit ZT is obtained assuming a constant relaxation time and an averaged thermal conductivity. Our theoretical result agrees well with previous experimental data.

  17. Synthesis and in Vitro Antiproliferative Evaluation of Some B-norcholesteryl Benzimidazole and Benzothiazole Derivatives

    Directory of Open Access Journals (Sweden)

    Jianguo Cui

    2015-04-01

    Full Text Available Taking orostanal (a compound from a Japanese marine sponge, Stelletta hiwasaensis as a lead compound, some novel B-norcholesteryl benzimidazole and benzothiazole derivatives were synthesized. The antiproliferative activity of the compounds against human cervical carcinoma (HeLa, human lung carcinoma (A549, human liver carcinoma cells (HEPG2 and normal kidney epithelial cells (HEK293T was assayed. The results revealed that the benzimidazole group was a better substituent than benzothiazole group for increasing the antiproliferative activity of compounds. 2-(3β′-Acetoxy-5β′-hydroxy-6′-B-norcholesterylbenzimidazole (9b with the structure of 6-benzimidazole displays the best antiproliferative activity to the cancer cells in all compounds, but is almost inactive to normal kidney epithelial cells (HEK293T. The assay of compound 9b to cancer cell apoptosis by flow cytometry showed that the compound was able to effectively induce cancer cell apoptosis. The research provided a theoretical reference for the exploration of new anti-cancer agents and may be useful for the design of novel chemotherapeutic drugs.

  18. Pyriculins A and B, two monosubstituted hex-4-ene-2,3-diols and other phytotoxic metabolites produced by Pyricularia grisea isolated from buffelgrass (Cenchrus ciliaris).

    Science.gov (United States)

    Masi, Marco; Meyer, Susan; Górecki, Marcin; Mandoli, Alessandro; Di Bari, Lorenzo; Pescitelli, Gennaro; Cimmino, Alessio; Cristofaro, Massimo; Clement, Suzette; Evidente, Antonio

    2017-11-01

    Pyricularia grisea has been identified as a foliar pathogen on buffelgrass (Cenchrus ciliaris) in North America and was studied as a potential source of phytotoxins for buffelgrass control. Two monosubstituted hex-4-ene-2,3-diols, named pyriculins A and B, were isolated from its culture filtrate organic extract together with (10S,11S)-(-)-epipyriculol, trans-3,4-dihydro-3,4,8-trihydroxy-1(2H)-napthalenone, and (4S)-(+)-isosclerone. Pyriculins A and B were characterized by spectroscopic (essentially nuclear magnetic resonance [NMR], High-resolution electrospray ionization mass spectrometry [HRESIMS]) and chemical methods such as (4E)-1-(4-hydroxy-1,3-dihydroisobenzofuran-1-yl)hex-4-ene-2,3-diols. The relative and absolute configuration of these compounds was determined by a combination of spectroscopic (NMR, electronic circular dichroism [ECD]) and computational tools. When bioassayed in a buffelgrass coleoptile and radicle elongation test, (10S,11S)-(-)-epipyriculol proved to be the most toxic compound. Seed germination was much reduced and slowed with respect to the control and radicles failed to elongate. All five compounds delayed germination, but only (10S,11S)-(-)-epipyriculol was able to prevent radicle development of buffelgrass seedlings. It had no effect on coleoptile elongation, while the other four compounds caused significantly increased coleoptile development relative to the control. © 2017 Wiley Periodicals, Inc.

  19. Systems Li2B4O7 (Na2B4O7, K2B4O7)-N2H3H4OH-H2O at 25 deg C

    International Nuclear Information System (INIS)

    Skvortsov, V.G.; Sadetdinov, Sh.V.; Akimov, V.M.; Mitrasov, Yu.N.; Petrova, O.V.; Klopov, Yu.N.

    1994-01-01

    Phase equilibriums in the Li 2 B 4 O 7 (Na 2 B 4 O 7 , K 2 B 4 O 7 )-N 2 H 3 H 4 OH-H 2 O systems were investigated by methods of isothermal solubility, refractometry and PH-metry at 25 deg C for the first time. Lithium and sodium tetraborates was established to form phases of changed composition mM 2 B 4 O 7 ·nN 2 H 3 C 2 H 4 OH·XH 2 O, where M=Li, Na with hydrazine ethanol. K 2 B 4 O 7 ·4H 2 O precipitates in solid phase in the case of potassium salt. Formation of isomorphous mixtures was supported by X-ray diffraction and IR spectroscopy methods

  20. Structure and magnetic properties of Gd2Co17-xCr x (1.17 ≤ x ≤ 3.0) compounds

    International Nuclear Information System (INIS)

    Fuquan, B.; Tegus, O.; Dagula, W.; Brueck, E.; Klaasse, J.C.P.; Buschow, K.H.J.

    2007-01-01

    The structure and magnetic properties of Gd 2 Co 17-x Cr x (1.17 ≤ x ≤ 3.0) compounds have been investigated by means of X-ray diffraction (XRD) and magnetization measurements. The powder X-ray diffraction patterns show that all samples crystallize as a single phase with the rhombohedral Th 2 Zn 17 -type structure. The lattice parameters a and the unit cell volume V increases slightly with increasing Cr content, but the c parameter varies in a less simple way with increasing Cr content. The X-ray diffraction patterns of the magnetically aligned samples show that all compounds investigated have uniaxial anisotropy. Spin reorientation phenomena occur in all of the compounds. The Curie temperature T C , the spin reorientation temperature T sr , the spontaneous magnetization M 0 and the saturation magnetization M s decrease with the increasing Cr content. The anisotropy constant K 1 and the anisotropy field B a of the compounds at room temperature reach a maximum for x = 1.76. The M 0 and M s increase with increasing temperature from 5 K to 300 K. The easy-axis anisotropy of all compounds changes to easy-plane anisotropy at low temperatures and the spin reorientation phenomena are more pronounced for low Cr concentration

  1. Tuning the Origin of Magnetic Relaxation by Substituting the 3d or Rare-Earth Ions into Three Isostructural Cyano-Bridged 3d-4f Heterodinuclear Compounds.

    Science.gov (United States)

    Zhang, Yan; Guo, Zhen; Xie, Shuang; Li, Hui-Li; Zhu, Wen-Hua; Liu, Li; Dong, Xun-Qing; He, Wei-Xun; Ren, Jin-Chao; Liu, Ling-Zhi; Powell, Annie K

    2015-11-02

    Three isostructural cyano-bridged 3d-4f compounds, [YFe(CN)6(hep)2(H2O)4] (1), [DyFe(CN)6(hep)2(H2O)4] (2), and [DyCo(CN)6(hep)2(H2O)4] (3), were successfully assembled by site-targeted substitution of the 3d or rare-earth ions. All compounds have been structurally characterized to display slightly distorted pentagonal-bipyramidal local coordination geometry around the rare-earth ions. Magnetic analyses revealed negligible magnetic coupling in compound 1, antiferromagnetic intradimer interaction in 2, and weak ferromagnetic coupling through dipolar-dipolar interaction in 3. Under an applied direct-current (dc) field, 1 (Hdc = 2.5 kOe, τ0 = 1.3 × 10(-7) s, and Ueff/kB = 23 K) and 3 (Hdc = 2.0 kOe, τ0 = 7.1 × 10(-11) s, and Ueff/kB = 63 K) respectively indicated magnetic relaxation behavior based on a single [Fe(III)]LS ion and a Dy(III) ion; nevertheless, 2 (Hdc = 2.0 kOe, τ0 = 9.7 × 10(-8) s, and Ueff/kB = 23 K) appeared to be a single-molecule magnet based on a cyano-bridged DyFe dimer. Compound 1, which can be regarded as a single-ion magnet of the [Fe(III)]LS ion linked to a diamagnetic Y(III) ion in a cyano-bridged heterodimer, represents one of the rarely investigated examples based on a single Fe(III) ion explored in magnetic relaxation behavior. It demonstrated that the introduction of intradimer magnetic interaction of 2 through a cyano bridge between Dy(III) and [Fe(III)]LS ions negatively affects the energy barrier and χ″(T) peak temperature compared to 3.

  2. Synthesis of Amino Acid Analogues of 5H-Dibenz[b,f]azepine and Evaluation of their Radical Scavenging Activity

    Directory of Open Access Journals (Sweden)

    H. Vijay Kumar

    2009-01-01

    Full Text Available A method for the synthesis of tyrosine, phenyl alanine, hydroxy proline and threonine free amino acid analogues of 5H-dibenz[b,f]azepine is proposed. 5H-dibenz[b,f]azepine was prepared by known method. The key intermediate 3-chloro-1-(5H-dibenz[b,f]azepine-5-ylpropan-1-one was obtained by N-acylation of 5H-dibenz[b,f]azepine with 3-chloro propionyl chloride. Further coupling of respective free amino acid to produce 2-(3-(5H-dibenz[b,f]azepine-5-yl-3-oxopropylamino3-(4 hydroxyphenyl propanoic acid, 2-(3-(5H-dibenz[b,f]azepine-5-yl-3-oxopropylamino-3-phenyl propanoicacid,1-(3-(5H-dibenz[b,f]azepine-5-yl-3-oxopropyl-3-hydroxypyrolidine-2-carboxylic acid and 2-(3-(5H-dibenz[b,f] azepine-yl-3-oxopropyl amino-3-hydroxy butanoic acid. The synthesized compounds were evaluated for their potential over 1,1-diphenyl-2-picryl hydrazyl (DPPH free radical scavenging activity. Butylated hydroxy anisole (BHA and ascorbic acid (AA were used as the reference antioxidant compounds and also the comparative study with synthesized compounds was done. Under our experimental conditions tyrosine, hydroxy proline and threonine analogues possess a direct scavenging effect on trapping the stable free radical DPPH. Hydroxy proline analogues showed a significant radical scavenging activity among the synthesized analogues

  3. Syntheses of halogenated polyhedral phosphaboranes: crystal structure of conjuncto-3,3{sup '}-(closo-1,2-P{sub 2}B{sub 4}Br{sub 3}){sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Keller, Willi [Institut fuer Chemie, Universitaet Hohenheim, Garbenstrasse 30, 70599, Stuttgart (Germany)

    2017-04-18

    Co-pyrolysis of B{sub 2}Br{sub 4} with PBr{sub 3} at 480 C gave, in addition to the main product closo-1,2-P{sub 2}B{sub 4}Br{sub 4}, conjuncto-3,3{sup '}-(1,2-P{sub 2}B{sub 4}Br{sub 3}){sub 2} (1) and the twelve-vertex closo-1,7-P{sub 2}B{sub 10}Br{sub 10} (2), both in low yields. X-ray structure determination for 1 [triclinic, space-group P1 with a = 7.220(2) Aa, b = 7.232(2) Aa, c = 8.5839(15) Aa, α = 97.213(15) , β = 96.81(2) , γ = 94.07(2) and Z = 1] confirmed that 1 adopts a structure consisting of two symmetrically boron-boron linked distorted octahedra with the bridging boron atoms in the 3,3{sup '}-positions and the phosphorus atoms in the 1,2-positions. The intercluster 2e/2c B-B bond length is 1.61(3) Aa. The shortest boron-boron bond within the cluster framework is 1.68(2) Aa located between the boron atoms antipodal to the phosphorus atoms. The icosahedral phosphaborane 2 was characterized by {sup 11}B-{sup 11}B COSY NMR spectroscopy showing cross peaks indicative for the isomer with the phosphorus atoms in 1,7-positions. Both the X-ray data of 1 and the NMR spectroscopic data of 1 and 2 give further evidence for the influence of an antipodal effect of heteroatoms to cross-cage boron atoms and, vice versa, of an additional shielding of the phosphorus atoms caused by B-Hal substitution at the boron positions trans to phosphorus. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. First-principles investigation of Cr-doped Fe2B: Structural, mechanical, electronic and magnetic properties

    Science.gov (United States)

    Wei, Xiang; Chen, Zhiguo; Zhong, Jue; Wang, Li; Wang, Yipeng; Shu, Zhongliang

    2018-06-01

    The structural, mechanical, electronic and magnetic properties of Fe8-xCrxB4 (x = 0, 0.25, 0.5, 1, 2, 3, 4, 5, 6, 7 and 8) have been investigated by first-principles calculation. It was found that the calculated structural parameters are well consistent with available experimental data. Moreover, all studied compounds are thermodynamically stable phases. On the whole, the moduli of the compounds firstly increase and then decrease with the increase of Cr concentration, whereas the variation of hardness exhibits more fluctuations. All Cr-doped Fe2B have better ductility than Fe2B except Fe2Cr6B4 and Fe5Cr3B4. Interestingly, Fe4Cr4B4 is of not only the slightly larger hardness, but also much better ductility than Fe2B. As the Cr concentration is lower than 20 wt%, the hardness of Cr-doped Fe2B slightly decreases with increasing Cr, whereas the sharply increased hardness of (Fe, Cr)2B in Fe-B alloys or boriding layer should be attributed to the multiple alloying effects resulting from Cr and the other alloying elements. The electronic structures revealed that the Fe-B and/or Cr-B bonds are mainly responsible for their mechanical properties, and the M-N (M = Fe or Cr, N = Fe or Cr) bonds in 〈2 2 0〉 and 〈1 1 3〉 orientations show covalent character. Additionally, the magnetic moments (Ms) of the compounds do not monotonically decrease with increasing Cr.

  5. Lethality of cytochalasin B and other compounds isolated from fungus Aspergillus sp. (Trichocomaceae) endophyte of Bauhinia guianensis (Fabaceae).

    Science.gov (United States)

    Feitosa, André de O; Dias, Amanda Cristina S; Ramos, Gisele da C; Bitencourt, Heriberto R; Siqueira, José Edson S; Marinho, Patrícia Santana B; Barison, Andersson; Ocampos, Fernanda M M; Marinho, Andrey Moacir do R

    Endophytic fungi are fungi that colonize internal tissues of plants; several biologically active compounds have been isolated from these fungi. There are few studies of compounds isolated from endophytic fungi of Amazon plants. Thus, this study aimed the isolation and structural identification of ergosterol (1), ergosterol peroxide (2), mevalonolactone (3), cytochalasin B (4) and cytochalasin H (5) from Aspergillus sp. EJC 04, an endophytic fungus from Bauhinia guianensis. The cytochalasin B (4) and the diacetate derivative of cytochalasin B (4a) showed high lethality in the brine shrimp assay. This is the first occurrence of cytochalasins in Amazonian endophytic fungi from B. guianensis. Copyright © 2016 Asociación Argentina de Microbiología. Publicado por Elsevier España, S.L.U. All rights reserved.

  6. 2-Arylbenzo[b]furan derivatives as potent human lipoxygenase inhibitors.

    Science.gov (United States)

    Lang, Li; Dong, Ningning; Wu, Deyan; Yao, Xue; Lu, Weiqiang; Zhang, Chen; Ouyang, Ping; Zhu, Jin; Tang, Yun; Wang, Wei; Li, Jian; Huang, Jin

    2016-01-01

    Human lipoxygenases (LOXs) have been emerging as effective therapeutic targets for inflammatory diseases. In this study, we found that four natural 2-arylbenzo[b]furan derivatives isolated from Artocarpus heterophyllus exhibited potent inhibitory activities against human LOXs, including moracin C (1), artoindonesianin B-1 (2), moracin D (3), moracin M (4). In our in vitro experiments, compound 1 was identified as the most potent LOX inhibitor and the moderate subtype selective inhibitor of 12-LOX. Compounds 1 and 2 act as competitive inhibitors of LOXs. Moreover, 1 significantly inhibits LTB4 production and chemotactic capacity of neutrophils, and is capable of protecting vascular barrier from plasma leakage in vivo. In addition, the preliminary structure-activity relationship analysis was performed based on the above four naturally occurring (1-4) and six additional synthetic 2-arylbenzo[b]furan derivatives. Taken together, these 2-arylbenzo[b]furan derivatives, as LOXs inhibitors, could represent valuable leads for the future development of therapeutic agents for inflammatory diseases.

  7. 2D numerical comparison of trailing edge flaps - UpWind WP1B3

    DEFF Research Database (Denmark)

    Buhl, Thomas; Andersen, Peter Bjørn; Barlas, T.K.

    This report covers the investigations and comparisons of trailing edge flaps carried out by Delft and Risø. The work is a part of the W1B3 work package of the UpWind EU-project. This report covers only 2D test cases with simple control of the trailing edge flap with the objective of keeping CL...... constant. The 5MW UpWind reference turbine is used for the calculations. The section in 75% radius is investigated for three different cases; 1) a wind step from 10m/s to 11m/s, 2) a wind “gust” from 10 m/s to 14m/s in 1 second and followed by 10m/s, 3) finally a turbulent wind series is simulated...

  8. Synthesis and crystal structure of Na6[(UO2)3O(OH)3(SeO4)2]2·10H2O

    International Nuclear Information System (INIS)

    Baeva, E.Eh.; Serezhkina, L.B.; Virovets, A.V.; Peresypkina, E.V.

    2006-01-01

    The complex Na 6 [(UO 2 ) 3 O(OH) 3 (SeO 4 ) 2 ] 2 ·10H 2 O (I) is synthesized and studied by monocrystal X-ray diffraction. The compound crystallizes in the orthorhombic crystal system with the unit cell parameters: a=14.2225(7) A, b=18.3601(7) A, c=16.5406(6) A, V=4319.2(3) A 3, Z=4, space group Cmcm, R 1 =0.0406. Compound I is found to be a representative of the crystal-chemical group A 3 M 3 M 3 2 T 2 3 (A=UO 2 2+ , M 3 =O 2- , M 2 =OH - , T 3 =SeO 4 2- ) of the uranyl complexes; it contains layer uranium-containing groups [(UO 2 ) 3 O(OH) 3 (SeO 4 ) 2 ] 3- . These layers are linked to form a three-dimensional cage through bonds formed by the sodium atoms with the oxygen atoms of the uranyl ions and SeO 4 groups that belong to different layers [ru

  9. Observation of B+ -> J/psi 3 pi(+)2 pi(-) and B+ -> psi (2S)pi(+)pi(+)pi(-) decays

    NARCIS (Netherlands)

    Aaij, R.; Adeva, B.; Adinolfi, M.; Ajaltouni, Z.; Akar, S.; Albrecht, J.; Alessio, F.; Alexander, M. H.; Ali, S.; Alkhazov, G.; Cartelle, P. Alvarez; Alves, A. A. Jr; Amato, S.; Amerio, S.; Amhis, Y.; BEACH, LA; Anderlini, L.; Andreassi, G.; Andreotti, M.; Andrews, J.E.; Appleby, R.B.; Archilli, F.; d'Argent, P.; Romeu, J. Arnau; Artamonov, AY; Artuso, M.; Aslanides, E.; Auriemma, G.; Baalouch, M.; Babuschkin, I.; Bachmann, S; Back, Jaap Willem; Badalov, A.; Baesso, C.; Baker, S; Baldini, W.; Barlow, R.J.; Barschel, C.; Barsuk, S.; Barter, W.; Baszczyk, M.; Batozskaya, V.; Batsukh, B.; Battista, V.; Bay, A.; Beaucourt, L.; Beddow, J.; Bedeschi, F.; Bediaga, I.; Bel, L. J.; Bellee, V.; Belloli, N.; Belous, K.; Belyaev, I.; Ben-Haim, E.; Bencivenni, G.; Benson, S; Benton, J.; Berezhnoy, A.; Bernet, R.; Bertolin, A.; Castano-Betancourt, Martha; Betti, F.; Bettler, M.O.; van Beuzekom, MG; Bezshyiko, Ia; Bifani, S.; Billoir, P.; Bird, T.; Birnkraut, A.; Bitadze, A.; Bizzeti, A.; Blake, T.; Blanc, F.; Blouw, J.; Blusk, S.; Bocci, V.; Boettcher, Thomas; Bondar, A.; Bondar, N.; Bonivento, W.; Bordyuzhin, I.; Borgheresi, A.; Borghi, S.; Borisyak, M.; Borsato, M.; Bossu, F.; Boubdir, M.; Bowcock, T. J. V.; Bowen, D.E.; Bozzi, C.; Braun, S.; Britsch, M.; Britton, T.; Brodzicka, J.; Buchanan, E.; Burr, C.; Bursche, A.; Buytaert, R. J.; Cadeddu, S.; Calabrese, J. R.; Calvi, M.; Gomez, M. Calvo; Camboni, A.; Campana, P.; Perez, D. H. Campora; Capriotti, L.; Carbone, A.; Carboni, G.; Cardinale, R.; Cardini, A.; Carniti, P.; Carson, L.; Akiba, K. Carvalho; Casse, G.; Cassina, L.; Garcia, L. Castillo; Cattaneo, M.; Cauet, Ch.; Cavallero, G.; Cenci, R.; Charles, M; Charpentier, Ph.; Chatzikonstantinidis, G.; Chefdeville, M.; Chen, S.; Cheung, T.F.S.; Chobanova, V.; Chrzaszcz, M.; Vidal, X. Cid; Ciezarek, G.; Clarke, P. E. L.; Clemencic, M.; Cliff, H. V.; Closier, J.; Coco, V.; Cogan, J.; Cogneras, E.; Cogoni, V.; Cojocariu, L.; Collazuol, G.; Collins, P.; Comerma-Montells, A.; Contu, A.; COOK, AM; Coombs, Geoffrey W.; Coquereau, S.; Corti, G.; Corvo, M.; Sobral, C. M. Costa; Couturier, B.; Cowan, G. A.; Craik, D. C.; Crocombe, A. C.; Torres, M. Cruz; Cunliffe, S.; Currie, R.; D'Ambrosio, C.; Marinho, F. Da Cunha; Dall'Occo, E.; Dalseno, J.; David, P. N. Y.; Davis, A.; Francisco, O. De Aguiar; De Bruyn, K.; De Capua, S.; De Cian, M.; Miranda, J. M.; De Paula, L.; De Serio, M.; De Simone, Paolo; Dean, C. -T.; Decamp, D.; Deckenhoff, M.; Del Buono, L.; Demmer, M.; Dendek, A.; Derkach, D.; Deschamps, O.; Dettori, F.; Dey, B.; Di Canto, A.; Dijkstra, H.; Dordei, F.; Dorigo, M.; Suarez, A. Dosil; Dovbnya, A.; Dreimanis, K.; Dufour, L.; Dujany, G.; Dungs, K.; Durante, P.; Dzhelyadin, R.; Dziurda, A.; Dzyuba, A.; Deleage, N.; Easo, S.; Ebert, Martin A.; Egede, U.; Egorychev, V.; Eidelman, S.; Eisenhardt, S.; Eitschberger, U.; Ekelhof, R.; Eklund, L.; Ely, SIdi Ould; Esen, S.; Evans, Helen M.; Evans, T.; Falabella, A.; Farley, N.; Farry, S.; Fay, R. F.; Fazzini, D.; FERGUSON, D; Prieto, A. Fernandez; Ferrari, F; Rodrigues, F. Ferreira; Ferro-Luzzi, M.; Filippov, S.; Fini, R. A.; Fiore, M; Fiorini, M.; Firlej, M.; Fitzpatrick, C.; Fiutowski, T.; Fleuret, F.; Fohl, K; Fontana, M.; Fontanelli, F.; Forshaw, D. C.; Forty, R.; Lima, V. Franco; Frank, M.; Frei, C.; Fu, J.; Furfaro, E.; Farber, CR; Torreira, A. Gallas; Galli, D.; Gallorini, S.; Gambetta, S.; Gandelman, M.; Gandini, P.; Gao, Y.; Martin, L. M. Garcia; Pardinas, J. Garcia; Tico, J. Garra; Garrido, L.; Garsed, P. J.; Gascon, D.; Gaspar, C; Gavardi, L.; Gazzoni, G.; Gerick, D.; Gersabeck, E. G; Gersabeck, M.; Gershon, T.; Ghez, Ph.; Giani', S.; Gibson, V.; Girard, O. G.; Giubega, L.; Gizdov, K.; Gligorov, V. V.; Golubkov, D.; Golutvin, A.; Gomes, A.; Gorelov, I. V.; Gotti, C.; Govorkova, E.; Gandara, M. Grabalosa; Diaz, R. Graciani; Cardoso, L. A. Granado; Grauges, E.; Graverini, E.; Graziani, G.; Grecu, A.; Griffith, P.; Grillo, L.; Cazon, B. R. Gruberg; Grunberg, O.; Gushchin, EM; Guz, Yu.; Gys, T.; Gobel, C.; Hadavizadeh, T.; Hadjivasiliou, C.; Haefeli, G.; Haen, C.; Haines, S. C.; Hall, S.; Hamilton, D.B.; Han, Xiaoyan; Hansmann-Menzemer, S.; Harnew, N.; Harnew, S. T.; Harrison, Christine J.; Hatch, M.; He, J. J.; Head, T.; Heister, J. A.; Hennessy, K.; Henrard, P.; Henry, Lee; Morata, J. A. Hernando; Van Herwijnen, E.; Hess, M.; Hicheur, A.; HILL, D; Hombach, C.; Hopchev, H.; Hulsbergen, W.; Humair, T.; Hushchyn, M.; Hussain, Sabah N. A.; Hutchcroft, D.; Idzik, M.; Ilten, P.; Jacobsson, R.; Jaeger, A.; Jalocha, J.; Jans, E.; Jawahery, A.; Jiang, Fuman; John, Jestinah M. Mahachie; Johnson, D; Jones, Jonathan C. R.; Joram, C.; Jost, B.; Jurik, N.; Kandybei, S.; Kanso, W.; Karacson, M.; Kariuki, J. M.; Karodia, S.; Kecke, M.; Kelsey, M.; Kenyon, I. R.; Kenzie, M.; Ketel, T. J.; Khairullin, E.; Khanji, B.; Khurewathanakul, C.; Kirn, T.; Klaver, N. S.; Klimaszewski, K.; Koliiev, S.; Kolpin, M.; Komarov, I.; Koopman, R. F.; Koppenburg, P.; Kosmyntseva, A.; Kozachuk, A.; Kozeiha, M.; Kravchuk, Vladimir Leonidovich; Kreplin, K.; Kreps, M.; Krokovny, P.; Kruse, F.; Krzemien, W.; Kucewicz, W.; Kucharczyk, M.; Kudryavtsev, V.; Kuonen, A. K.; Kurek, K.; Kvaratskheliya, T.; Lacarrere, D.; Lafferty, G.; Lai, A.; Lanfranchi, G.; Langenbruch, C.; Latham, T.; Lazzeroni, C.; Le Gac, R.; Van Leerdam, J.; Lees, J. -P.; Leflat, A.; Lefrancois, J.; Lefevre, R.; Lemaitre, F.; Cid, E. Lemos; Leroy, O.; Lesiak, T.; Leverington, B.; Li, Y; Likhomanenko, T.; Lindner, R.; Linn, C.; Lionetto, F.; Liu, B.; Liu, X.; Loh, D.; Longstaff, I.; Lopes, J. H.; Lucchesi, D.; Lucio Martinez, M.; Luo, Haibin; Lupato, A.; Luppi, E.; Lupton, O.; Lusiani, A.; Lyu, X. R.; Machefert, F.; Maciuc, F.; Maev, O.; Maguire, Kate; Malde, S.; Malinin, A.; Maltsev, T.; Manca, G.; Mancinelli, G.; Manning, P.; Maratas, J.; Marchand, J. F.; Marconi, U.; Benito, C. Marin; Marino, Paolo; Marks, J. D.; Martellotti, G.; Martin, M.; Martinelli, M.; Santos, D. Martinez; Vidal, F. Martinez; Tostes, D. Martins; Massacrier, L. M.; Massafferri, A.; Matev, R.; Mathad, A.; Mathe, Z.; Matteuzzi, C.; Mauri, A.; Maurin, B.; Mazurov, A.; McCann, Linda M.; McCarthy, Patrick J.; McNab, A.; McNulty, R.; Meadows, B.; Meier, F.; Meissner, M.; Melnychuk, D.; Merk, M.; Merli, A.; Michielin, E.; Milanes, D. A.; Minard, M. -N.; Mitzel, D. S.; Mogini, A.; Rodriguez, J. Molina; Moreno-Monroy, Ana I.; Monteil, S.; Morandin, M.; Morawski, P.; Morda, A.; Morello, M. J.; Moron, J.; Morris, A. -B.; Mountain, R.; Muheim, F.; Mulder, M; Mussini, M.; Muller, D.; Muller, J.; Muller, K; Muller, V; Naik, P.; Nakada, T.; Nandakumar, R.; Nandi, A.; Nasteva, I.; Needham, M.; Neri, N.; Neubert, S.; Neufeld, N.; Neuner, M.; Nguyen, A. D.; Nguyen, T. D.; Nguyen-Mau, C.; Nieswand, S.; Niet, R.; Nikitin, N.; Nikodem, T.; Novoselov, A.; O'Hanlon, D. P.; Oblakowska-Mucha, A.; Obraztsov, V.; Ogilvy, S.; Oldeman, R.; Onderwater, C. J. G.; Goicochea, J. M. Otalora; Otto, A.; Owen, Randall P.; Oyanguren, A.; Pais, P. R.; Palano, A.; Palombo, F.; Palutan, M.; Panman, J.; Papanestis, A.; Pappagallo, M.; Pappalardo, L.; Parker, Anthony W.; Parkes, C.; Passaleva, G.; Pastore, A.; Patel, G. D.; Patel, M.; Patrignani, C.; Pearce, A.; Pellegrino, A.; Penso, G.; Altarelli, M. Pepe; Perazzini, S.; Perret, P.; Pescatore, L.; Petridis, K.; Petrolini, A.; Petrov, A. D.; Petruzzo, M.; Olloqui, E. Picatoste; Pietrzyk, B.; Pikies, M.; Pinci, D.; Pistone, A.; Piucci, A.; Playfer, S.; Casasus, M. Plo; Poikela, T.; Polci, F.; Poluektov, A.; Polyakov, I.; Polycarpo, E.; Pomery, G. J.; Popov, A.; Popov, D.; Popovici, B.; Poslavskii, S.; Potterat, C.; Price, P. E.; Price, Daniel J.; Prisciandaro, J.; Pritchard, A.; Prouve, C.; Pugatch, V.; Navarro, A. Puig; Punzi, G.; Qian, S. W.; Quagliani, R.; Rachwal, B.; Rademacker, J. H.; Rama, M.; Pernas, M. Ramos; Rangel, M. S.; Raniuk, I.; Ratnikov, F.; Raven, G.; Redi, F.; Reichert, Andreas S.; Dos Reis, A. C.; Alepuz, C. Remon; Renaudin, V.; Ricciardi, S.; Richards, S.; Rihl, M.; Rinnert, K.; Molina, V. Rives; Robbe, P.; Rodrigues, A. B.; Rodrigues, Eliane R.; Lopez, J. A. Rodriguez; Perez, P. Rodriguez; Rogozhnikov, A.; Roiser, S.; Rollings, A.; Romanovskiy, V.; Vidal, A. Romero; Ronayne, J. W.; Rotondo, M.; Ruf, Thomas; Valls, P. Ruiz; Silva, J. J. Saborido; Sadykhov, E.; Sagidova, N.; Saitta, B.; Guimaraes, V. Salustino; Mayordomo, C. Sanchez; Sedes, B. Sanmartin; Santacesaria, R.; Rios, C. Santamarina; Santimaria, M.; Santovetti, E.; Sarti, A.; Satriano, C.; Satta, A.; Saunders, D. M.; Savrina, D.; Schael, S.; Schellenberg, M.; Schiller, M.; Schindler, H.; Schlupp, M.; Schmelling, M.; Schmelzer, T.; Schmidt, B.; Schneider, O.; Schopper, A.; Schubert, K.; Schubiger, M.; Schune, M. -H.; Schwemmer, R.; Sciascia, B.; Sciubba, A.; Semennikov, A.; Sergi, A.; Serra, N.; Gonzalez-Serrano, J.; Sestini, L.; Seyfert, P.; Shapkin, M.; Shapoval, I.; Shcheglov, Y.; Shears, T.; Shekhtman, L.; Shevchenko, V.; Siddi, B. G.; Coutinho, R. Silva; Oliveira, L. Silva de; Simi, G.; Simone Doolaard, [No Value; Sirendi, M.; Skidmore, N.; Skwarnicki, T.; Smith, E.; Smith, I. T.; Smith, J; Smith, M; Snoek, H.; Sokoloff, M. D.; Soler, F. J. P.; De Paula, B. Souza; Spaan, B.; Spradlin, P.; Sridharan, S.; Stagni, F.; Stahl, M.; Stahl, Sherin S.; Stefko, P.; Stefkova, S.; Steinkamp, O.; Stemmle, S.; Stenyakin, O.; Stevenson, S.; Stoica, S.; Stone, Ian S.; Storaci, B.; Stracka, S.; Straticiuc, M.; Straumann, U.; Sun, L.; Sutcliffe, W.; Swientek, K.; Syropoulos, V.; Szczekowski, M.; Szumlak, T.; T'Jampens, S.; Tayduganov, A.; Tekampe, T.; Tellarini, G.; Teubert, F.; Thomas, E.; Tilburg, Jeroen J H C; Tilley, M. J.; Tisserand, V.; Tobin, M; Tolk, S.; Tomassetti, L.; Tonelli, D.; Topp-Joergensen, S.; Toriello, F.; Tournefier, E.; Tourneur, S.; Trabelsi, K.; Traill, M.; Tran, M. T.; Tresch, M.; Trisovic, A.; Tsaregorodtsev, A.; Tsopelas, P.; Tully, A.; Tuning, N.; Ukleja, A.; Ustyuzhanin, A.; Uwer, U.; Vacca, C.; Vagnoni, V.; Valassi, A.; Valat, S.; Valenti, G.; Vallier, A.; Gomez, R. Vazquez; Regueiro, P. Vazquez; Vecchi, S.; van Veghel, M.; Velthuis, Miranda J.; Veltri, M.; Veneziano, G.; Venkateswaran, A.; Vernet, M.; Vesterinen, M.; Viaud, B.; VIEIRA, DF; Diaz, M. Vieites; Viemann, H.; Vilasis-Cardona, X.; Vitti, M.; Volkov, V.; Vollhardt, A.; Voneki, B.; Vorobyev, A.; Vorobyev, V.; Voss, C.; de Vries, J. A.; Sierra, C. Vazquez; Waldi, R.; Wallace, C.; Wallace, R; Walsh, J.; Wang, J; Ward, D. R.; Wark, H. M.; Watson, N. K.; Websdale, D.; Weiden, A.; Whitehead, M.; Wicht, J.; Wilkinson, G.; Wilkinson, M.; Williams, M.; Williams, M.; Williams, M.; Williams, Tishan; Wilson, F. Perry; Wimberley, J.; Wishahi, J.; Wislicki, W.; Witek, M.; Wormser, G.; Wotton, S. A.; Wraight, K.; Wyllie, K.; Xie, Y; Xing, Zhe; Xu, Z.; Yang, Z.; Yin, H.; Yu, J.; Yuan, X.-L.; Yushchenko, O.; Zarebski, K. A.; Zavertyaev, M.; Zhang, L; Zhang, Y.; Zhang, Y.; Zhelezov, A.; Zheng, Y.; Zhokhov, A.; Zhu, X.; Zhukov, V.; Zucchelli, S.; Rudolph, M.S.

    2017-01-01

    The decays B+-> J/psi 3 pi(+)2 pi(-) and B+ -> psi(2S)pi(+)pi(+)pi(-) are observed for the first time using a data sample corresponding to an integrated luminosity of 3.0 fb(-1), collected by the LHCb experiment in proton- proton collisions at the centre-of-mass energies of 7 and 8 TeV. The

  10. Crystal structure and electrical conduction of the new organic-inorganic compound (CH2)2(NH3)2CdI4

    Science.gov (United States)

    Zhang, Liuqi; Wang, Jilin; Han, Feifei; Mo, Shuyi; Long, Fei; Gao, Yihua

    2018-03-01

    The new organic-inorganic compound (CH2)2(NH3)2CdI4 was prepared by slow evaporation method using a mixture solution of CdI2 and ethylenediamine iodide (EDAI) in the γ-butyrolactone (GBL). The synthesized compound was further characterized by single crystal diffraction, Infrared (IR) and Raman spectroscopy, energy dispersive spectrometer (EDS), X-Ray photoelectron spectroscopy (XPS) and thermogravimetric analysis. The relaxation behavior and conductivity mechanism of (CH2)2(NH3)2CdI4 was studied by the electrical impedance spectroscopy. The results indicated that (CH2)2(NH3)2CdI4 had a monoclinic structure with space group P21/c at room temperature. The complex impedance plotted as semicircle arcs and the proposed electrical equivalent circuit was to interpret the impedance behavior at different temperatures. The electrical equivalent circuit was made of a parallel combination of resistance (R) and fractal capacitance (CPE). Furthermore, the alternating current conductivity of the sample obeyed the Jonscher's law: σf =σdc + Afs and the conduction could be attributed to the correlated barrier hopping (CBH) model.

  11. Crystal Growth, Structures, and Properties of the Complex Borides, LaOs 2 Al 2 B and La 2 Os 2 AlB 2

    Energy Technology Data Exchange (ETDEWEB)

    Bugaris, Daniel E.; Han, Fei; Im, Jino; Chung, Duck Young; Freeman, Arthur J.; Kanatzidis, Mercouri G.

    2015-08-17

    Single crystals of two novel quaternary metal borides, LaOs2Al2B and La2Os2AlB2, have been grown from La/Ni eutectic fluxes. LaOs2Al2B crystallizes in tetragonal space group P4/mmm with the CeCr2Si2C-type structure, and lattice parameters a = 4.2075(6) angstrom and c = 5.634(1) angstrom. La2Os2AlB2 exhibits a new crystal structure in monoclinic space group C2/c with lattice parameters a = 16.629(3) angstrom, b = 6.048(1) angstrom, c = 10.393(2) angstrom, and beta = 113.96(3)degrees. Both structures are three-dimensional frameworks with unusual coordination (for solid-state compounds) of the boron atoms by transition metal atoms. The boron atom is square planar in LaOs2Al2B, whereas it exhibits linear and T-shaped geometries in La2Os2AlB2. Electrical resistivity measurements reveal poor metal behavior (rho(30)0 (K) similar to 900 mu Omega cm) for La2Os2AlB2, consistent with the electronic band structure calculations, which also predict a metallic character for LaOs2Al2B.

  12. New 1,2,4-triazine bearing compounds: molecular modeling, synthesis and biotesting

    Directory of Open Access Journals (Sweden)

    Negrutska V. V.

    2009-12-01

    Full Text Available Aim. To enlarge a spectrum of biologically active compounds in the series of the 1,2,4-triazino[5,6-b] [1,4]benzothiazine (1,2,4-TBT derivatives and reveal among them efficient inhibitors of RNA synthesis Methods. The methods of structure optimization of the 3-oxo-1,2,4-TBT by fragment-oriented substitution, the molecular doking of new structures in a virtual target, the rational chemical synthesis of the theoretically predicted compounds and their testing in the system of transcription in vitro. Results. The series of 1,2,4-TBT derivatives with substituents in the benzene and triazine cycles of a base molecule were synthesized. The testing of synthesized compounds in the in vitro transcription system directed by T7 RNA polymerase revealed the structure- and concentration-dependent inhibition of the RNA synthesis by some of these compounds. The experimental and virtual screening data for all investigated compounds have a good correlation. It was found that most effective derivative is the 3-oxo-8-butyl-1,2,4-TBT which completely inhibited transcription at the concentration of 6 mg/ml. Conclusions. The biotesting results allow us to assume that the inhibition of RNA synthesis is caused by binding of the 3-oxo- 8-butyl-1,2,4-TBT to both free RNA polymerase molecules and those including in a transcriptional complex with DNA

  13. B2O3/Al2O3 as a new, highly efficient and reusable heterogeneous catalyst for the selective synthesis of β-enamino ketones and esters under solvent-free conditions

    International Nuclear Information System (INIS)

    Chen, Jiu-Xi; Gao, Wen-Xia; Jin, Hui-Le; Ding, Jin-Chang; Wu, Hua-Yue

    2010-01-01

    Boron oxide adsorbed on alumina (B 2 O 3 /Al 2 O 3 ) has been found to be a new and highly efficient heterogeneous catalyst for the synthesis of β-enamino ketones and esters by the enamination of various primary and secondary amines with β-dicarbonyl compounds under solvent-free conditions. The important features of this methodology are broad substrate scope, high yield, no requirement of metal catalysts, high regio- and chemoselectivity and environmental friendliness. In addition, the catalyst could be recovered easily after the reactions and reused without evident loss of reactivity. (author)

  14. Identification of two novel SH3PXD2B gene mutations in Frank-Ter Haar syndrome by exome sequencing: Case report and review of the literature.

    Science.gov (United States)

    Zrhidri, Abdelali; Jaouad, Imane Cherkaoui; Lyahyai, Jaber; Raymond, Laure; Egéa, Grégory; Taoudi, Mohamed; El Mouatassim, Said; Sefiani, Abdelaziz

    2017-09-10

    Frank-Ter Haar syndrome (FTHS) is an autosomal-recessive disorder characterized by skeletal, cardio-vascular, and eye abnormalities, such as increased intraocular pressure, prominent eyes, and hypertelorism. The most common underlying genetic defect in Frank-Ter Haar syndrome appears to be due to mutations in the SH3PXD2B gene on chromosome 5q35.1. Until now, only six mutations in SH3PXD2B gene have been identified. A genetic heterogeneity of FTHS was suggested in previous studies. FTHS was suspected clinically in a girl of 2years old, born from non-consanguineous Moroccan healthy parents. The patient had been referred to a medical genetics outpatient clinic for dysmorphic facial features. Whole Exome Sequencing (WES) was performed in the patient and her parents, in addition to Sanger sequencing that was carried out to confirm the results. We report the first description of a Moroccan FTHS patient with two novel compound heterozygous mutations c.806G>A; p.Trp269* (maternal allele) and c.892delC; p.Asp299Thrfs*44 (paternal allele) in the SH3PXD2B gene. Sanger sequencing confirmed this mutation in the affected girl and demonstrated that her parents carry this mutation in heterozygous state. Our results confirm the clinical diagnosis of FTHS in this reported family and contribute to expand the mutational spectrum of this rare disease. Our study shows also, that exome sequencing is a powerful and a cost-effective tool for the diagnosis of a supposed genetically heterogeneous disorder such FTHS. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. β1-adrenergic receptor stimulation by agonist Compound 49b restores insulin receptor signal transduction in vivo

    Science.gov (United States)

    Jiang, Youde; Zhang, Qiuhua; Ye, Eun-Ah

    2014-01-01

    Purpose Determine whether Compound 49b treatment ameliorates retinal changes due to the lack of β2-adrenergic receptor signaling. Methods Using retinas from 3-month-old β2-adrenergic receptor-deficient mice, we treated mice with our novel β1-/β2-adrenergic receptor agonist, Compound 49b, to assess the effects of adrenergic agonists acting only on β1-adrenergic receptors due to the absence of β2-adrenergic receptors. Western blotting or enzyme-linked immunosorbent assay (ELISA) analyses were performed for β1- and β2-adrenergic receptors, as well as key insulin resistance proteins, including TNF-α, SOCS3, IRS-1Ser307, and IRTyr960. Analyses were also performed on key anti- and proapoptotic proteins: Akt, Bcl-xL, Bax, and caspase 3. Electroretinogram analyses were conducted to assess functional changes, while histological assessment was conducted for changes in retinal thickness. Results A 2-month treatment of β2-adrenergic receptor-deficient mice with daily eye drops of 1 mM Compound 49b, a novel β1- and β2-adrenergic receptor agonist, reversed the changes in insulin resistance markers (TNF-α and SOCS3) observed in untreated β2-adrenergic receptor-deficient mice, and concomitantly increased morphological integrity (retinal thickness) and functional responses (electroretinogram amplitude). These results suggest that stimulating β1-adrenergic receptors on retinal endothelial cells or Müller cells can compensate for the loss of β2-adrenergic receptor signaling on Müller cells, restore insulin signal transduction, reduce retinal apoptosis, and enhance retinal function. Conclusions Since our previous studies with β1-adrenergic receptor knockout mice confirmed that the reverse also occurs (β2-adrenergic receptor stimulation can compensate for the loss of β1-adrenergic receptor activity), it appears that increased activity in either of these pathways alone is sufficient to block insulin resistance–based retinal cell apoptosis. PMID:24966659

  16. Syntheses, structures, and physicochemical properties of diruthenium compounds of tetrachlorocatecholate with metal-metal bonded Ru(3+)(mu-OR)(2)Ru(3+) and Ru(3.5+)(mu-OR)(2)Ru(3.5+) cores (R = CH(3) and C(2)H(5)).

    Science.gov (United States)

    Miyasaka, H; Chang, H C; Mochizuki, K; Kitagawa, S

    2001-07-02

    Metal-metal bonded Ru(3+)(mu-OR)(2)Ru(3+) and Ru(3.5+)(mu-OR)(2)Ru(3.5+) (R = CH(3) and CH(3)CH(2)) compounds with tetrachlorocatecholate (Cl(4)Cat) have been synthesized in the corresponding alcohol, MeOH and EtOH, from a nonbridged Ru(2+)-Ru(3+) compound, Na(3)[Ru(2)(Cl(4)Cat)(4)(THF)].3H(2)O.7THF (1). In alcohol solvents, compound 1 is continuously oxidized by oxygen to form Ru(3+)(mu-OR)(2)Ru(3+) and Ru(3.5+)(mu-OR)(2)Ru(3.5+) species. The presence of a characteristic countercation leads to selective isolation of either Ru(3+)(mu-OR)(2)Ru(3+) or Ru(3.5+)(mu-OR)(2)Ru(3.5+) as a stable adduct species. In methanol, Ph(4)PCl and dibenzo-18-crown-6-ether afford Ru(3+)(mu-OMe)(2)Ru(3+) species, [A](2)[Ru(2)(Cl(4)Cat)(4)(mu-OMe)(2)Na(2)(MeOH)(6)] ([A](+) = Ph(4)P(+) (2), [Na(dibenzo-18-crown-6)(H(2)O)(MeOH)](+) (3)), while benzo-15-crown-5-ether provides a Ru(3.5+)(mu-OMe)(2)Ru(3.5+) species, [Na(benzo-15-crown-5)(2)][Ru(2)(Cl(4)Cat)(4)(mu-OMe)(2)Na(2)(MeOH)(6)] (4). The air oxidation of 1 in a MeOH/EtOH mixed solvent (1:1 v/v) containing benzo-15-crown-5-ether provides a Ru(3.5+)(mu-OMe)(2)Ru(3.5+) species, [Na(benzo-15-crown-5)(H(2)O)][Ru(2)(Cl(4)Cat)(2)(mu-OMe)(2)Na(2)(EtOH)(2)(H(2)O)(2)(MeOH)(2)].(benzo-15-crown-5) (5). Similarly, the oxidation of 1 in ethanol with Ph(4)PCl provides a Ru(3.5+)(mu-OEt)(2)Ru(3.5+) species, (Ph(4)P)[Ru(2)(Cl(4)Cat)(4)(mu-OEt)(2)Na(2)(EtOH)(6)] (7). A selective formation of a Ru(3+)(mu-OEt)(2)Ru(3+) species, (Ph(4)P)(2)[Ru(2)(Cl(4)Cat)(4)(mu-OEt)(2)Na(2)(EtOH)(2)(H(2)O)(2)] (6), is found in the presence of pyrazine or 2,5-dimethylpyrazine. The crystal structures of these compounds, except 2 and 7, have been determined by X-ray crystallography, and all compounds have been characterized by several spectroscopic and magnetic investigations. The longer Ru-Ru bonds are found in the Ru(3+)(mu-OR)(2)Ru(3+) species (2.606(1) and 2.628(2) A for 3 and 6, respectively) compared with those of Ru(3.5+)(mu-OMe)(2)Ru(3.5+) species (2.5260(6) A and 2.514(2

  17. A Comparison Between the OSI Reference Model and the B-ISDN Protocol Reference Model

    DEFF Research Database (Denmark)

    Staalhagen, Lars

    1996-01-01

    This article aims at comparing the Open Systems Interconnection (OSI) Reference Model (RM) and the broadband integrated services digital network (B-ISDN) Protocol Reference Model (PRM). According to the International Telecommunications Union - Telecommunications Sector (ITU-T), the exact...... relationship between the lower layers of the OSI RM and the B-ISDN PRM is for further study. It is therefore the intention of this article to present some views on these relationships which hopefully could facilitate an interconnection between B-ISDN and data networks conforming to the OSI standards....

  18. Synthesis and in-silico molecular docking simulation of 3-chloro-4-substituted-1-(2-(1H-benzimidazol-2-ylphenyl-azetidin-2-ones as novel analgesic anti-inflammatory agent

    Directory of Open Access Journals (Sweden)

    Santosh S. Chhajed

    2016-11-01

    Full Text Available In the present investigation synthesis of some novel 1-(2-(1H-benzimidazol-2-ylphenyl-3-chloro-4-(Un/substitutedphenylazetidin-2-one (3a–3h is reported. All these compounds were characterized by IR, Mass, 1H NMR and elemental analysis. The newly synthesized compounds were screened for analgesic and anti-inflammatory activities on acetic acid induced writhing in mice and carrageenan induced paw edema in rats. Compound 3 g was found to have potent analgesic (46% at 20 mg/kg b.w and anti-inflammatory (66.5% at 20 mg/kg b.w activities as compared to standard drug nimesulide (20 mg/kg b.w. To check binding modes and binding affinity of synthesized compounds were docked into the active sites of enzyme COX-II. Compounds 3a, 3e and 3 h were found to have good affinity for COX-II. A good correlation is found between in silico docking analysis and in biological screening.

  19. Synthesis of Symmetrical and Asymmetrical Azines Encompassing Naphtho[2,1-b]furan by a Novel Approach

    Directory of Open Access Journals (Sweden)

    K. Veena

    2011-01-01

    Full Text Available The starting material 3-nitro-2-acetylnaphtho[2,1-b]furan (2 was obtained by nitration of 2-acetylnaphtho[2,1-b] furan (1, under mild condition. The compound 1 was synthesized by the reaction of 2-hydroxy-1-naphthaldehyde with chloroacetone, where in both condensation and cyclization took place in single step. The reaction of 3-nitro-2-acetylnaphtho[2,1-b]furan (2 with hydrazine hydrate produced corresponding hydrazone (3 in excellent yield, which on treatment with various aromatic aldehydes under different reaction conditions resulted in the formation of symmetrical azines (4a-e and unsymmetrical azines (5a-e. All the newly synthesized compounds have been characterized by analytical and spectral studies and were screened for antibacterial antibacterial activity against Bacillus subtilus and Alcaligenes fecalies and antifungal activity against Aspergillus nidulans, Aspergillus parasiticus and Aspergillus terrus. The Second Harmonic Generation (SHG efficiency of some of the synthesized compounds was measured by powder technique using Nd:YAG laser.

  20. Synthesis of certain fused pyrazoles derived from 2-methyl-3-amino-6-iodo-4(3 H) quinazolinone as possible insecticidal and radiosensitizing agents

    International Nuclear Information System (INIS)

    Abdel-Hamide, S.G.; Ghorab, M.M.; Ali, G.M.

    1996-01-01

    The Verisimilar reaction on 3-amino-2-methyl-6-4-quinazolone (1) using P O Cl 3 /DMF afforded 3-formyl pyrazole derivative (2). The condensation products (3 a,b) were obtained via reaction of (2) with malononitrile or ethyl cyano acetate. Heating the condensation products (3 a,b) with acetyl derivatives in the presence of ammonium acetate yielded the corresponding cyano pyridines (9 a-e) and (10 a-e), respectively. Compounds (9 c) and (10 c) were obtained also from the interaction of the chalcone derivative (11) with malononitrile or ethyl cyano acetate. Condensation of (2) with semicarbazide hydrochloride, thio semicarbazide or aromatic amines gave the corresponding (12 a), (12 b) and (13 a-c), respectively. Compound (12 a) could be cyclized to (14) in acid medium. Interaction of compound (12 b) with chloro acetyl chloride gave (15). The Verisimilar reaction on Schiff bass (16) using P O Cl 3 /DMF gave the amino acrolein derivates (17), which was converted into 2-pyrazole derivative (18) and 2-isoxazolinyl derivative (19), respectively. The obtained compounds have been characterized on the basis of their IR, 'H-NMR and Mass spectral data and elemental analysis. Among the synthesized compounds only the formyl pyrazole derivative (2) and the azetidinylthioured derivative (15) showed a remarkable adulticidal activity. In addition the formyl pyrazole derivative (2) acted as a potent radiosensitizer. 2 figs., 3 tabs

  1. Mineralization of volatile organic compounds (VOCs) over the catalyst CuO-Co3O4-CeO2 and its applications in industrial odor control

    KAUST Repository

    Somekawa, Shouichi; Hagiwara, Toshiya; Fujii, Kyoko; Kojima, Masayuki; Shinoda, Tsutomu; Takanabe, Kazuhiro; Domen, Kazunari

    2011-01-01

    Volatile organic compounds (VOCs) present at ppm levels were decomposed over the catalyst CuO-Co3O4-CeO2 (Cu:Co:Ce = 10:45:45 in mol) in an attempt to scale up for industrial odor control. In addition to enhancing the catalytic activity, CuO-Co3O4 and CeO2 helped, respectively, to maintain the strength of the pelleted catalysts and inhibit their sintering. Using toluene as a VOC model compound, kinetic analysis of the total oxidation to carbon dioxide was conducted. The odor emitted from paint-drying processes could be eliminated effectively using CuO-Co3O4-CeO2 (Cu:Co:Ce = 10:45:45) pelleted catalysts (188 ml) in a large-scale system. © 2011 Elsevier B.V. All rights reserved.

  2. Mineralization of volatile organic compounds (VOCs) over the catalyst CuO-Co3O4-CeO2 and its applications in industrial odor control

    KAUST Repository

    Somekawa, Shouichi

    2011-12-01

    Volatile organic compounds (VOCs) present at ppm levels were decomposed over the catalyst CuO-Co3O4-CeO2 (Cu:Co:Ce = 10:45:45 in mol) in an attempt to scale up for industrial odor control. In addition to enhancing the catalytic activity, CuO-Co3O4 and CeO2 helped, respectively, to maintain the strength of the pelleted catalysts and inhibit their sintering. Using toluene as a VOC model compound, kinetic analysis of the total oxidation to carbon dioxide was conducted. The odor emitted from paint-drying processes could be eliminated effectively using CuO-Co3O4-CeO2 (Cu:Co:Ce = 10:45:45) pelleted catalysts (188 ml) in a large-scale system. © 2011 Elsevier B.V. All rights reserved.

  3. Harnessing marketing automation for B2B content marketing

    OpenAIRE

    Järvinen, Joel; Taiminen, Heini

    2016-01-01

    The growing importance of the Internet to B2B customer purchasing decisions has motivated B2B sellers to create digital content that leads potential buyers to interact with their company. This trend has engendered a new paradigm referred to as ‘content marketing.’ This study investigates the organizational processes for developing valuable and timely content to meet customer needs and for integrating content marketing with B2B selling processes. The results of this single case study demonstra...

  4. Diethyl 3H-naphtho[2,1-b]pyran-2,3-dicarboxylate

    Directory of Open Access Journals (Sweden)

    Abdullah Mohamed Asiri

    2009-04-01

    Full Text Available The sp3-hybridized methine C atom in the title compound, C19H18O5, lies out of the mean plane of the remaining 13 atoms of the naphthopyran fused-ring system by 0.571 (1 Å, and its H atom occupies a pseudo-equatorial site.

  5. First-principles study of the amorphous In3SbTe2 phase change compound

    Science.gov (United States)

    Los, Jan H.; Kühne, Thomas D.; Gabardi, Silvia; Bernasconi, Marco

    2013-11-01

    Ab initio molecular dynamics simulations based on density functional theory were performed to generate amorphous models of the phase change compound In3SbTe2 by quenching from the melt. In-Sb and In-Te are the most abundant bonds with only a minor fraction of Sb-Te bonds. The bonding geometry in the amorphous phase is, however, strongly dependent on the density in the range 6.448-5.75 g/cm3 that we investigated. While at high density the bonding geometry of In atoms is mostly octahedral-like as in the cubic crystalline phase of the ternary compound In3SbTe2, at low density we observed a sizable fraction of tetrahedral-like geometries similar to those present in the crystalline phase of the two binary compounds InTe and InSb that the ternary system can be thought to be made of. We show that the different ratio between octahedral-like and tetrahedral-like bonding geometries has fingerprints in the optical and vibrational spectra.

  6. Spin reorientation and magnetic anisotropy in Y2Co17-xCr x (x 1.17-3.0) compounds

    International Nuclear Information System (INIS)

    Fuquan, B.; Tegus, O.; Dagula, W.; Brueck, E.; Boer, F.R. de; Buschow, K.H.J.

    2005-01-01

    Spin reorientation transitions and magnetic anisotropy in Y 2 Co 17-x Cr x (x = 1.17-3.0) compounds have been investigated by means of X-ray diffraction and magnetization measurements. The powder X-ray diffraction patterns show that most samples crystallize as a single phase with the rhombohedral Th 2 Zn 17 -type structure. However, in the compound Y 2 Co 14 Cr 3 the Th 2 Zn 17 phase coexist with the hexagonal Th 2 Ni 17 -type phase. The lattice parameters a and c hardly change and the unit cell volume V increases slightly with increasing Cr content. The X-ray diffraction patterns of the aligned powder of the samples have confirmed that at room temperature the compound with x = 1.17 has planar anisotropy, but the compounds with x = 1.76, 2.34 and 3.00 have uniaxial anisotropy. Spin reorientation phenomena occur in all of the compounds. With increasing Cr content, the Curie temperature, the spin reorientation temperature, the spontaneous magnetization, and the anisotropy constant K 2 of the Y 2 Co 17-x Cr x (x = 1.17-3.0) compounds decrease strongly while the anisotropy constant K 1 increases in the range of x from 1.17 to 2.34 and then decreases in the range of x from 2.34 to 3.00

  7. Chalepin: A Compound from Ruta angustifolia L. Pers Exhibits Cell Cycle Arrest at S phase, Suppresses Nuclear Factor-Kappa B (NF-κB) Pathway, Signal Transducer and Activation of Transcription 3 (STAT3) Phosphorylation and Extrinsic Apoptotic Pathway in Non-small Cell Lung Cancer Carcinoma (A549).

    Science.gov (United States)

    Richardson, Jaime Stella Moses; Aminudin, Norhaniza; Abd Malek, Sri Nurestri

    2017-10-01

    Plants have been a major source of inspiration in developing novel drug compounds in the treatment of various diseases that afflict human beings worldwide. Ruta angustifolia L. Pers known locally as Garuda has been conventionally used for various medicinal purposes such as in the treatment of cancer. A dihydrofuranocoumarin named chalepin, which was isolated from the chloroform extract of the plant, was tested on its ability to inhibit molecular pathways of human lung carcinoma (A549) cells. Cell cycle analysis and caspase 8 activation were conducted using a flow cytometer, and protein expressions in molecular pathways were determined using Western blot technique. Cell cycle analysis showed that cell cycle was arrested at the S phase. Further studies using Western blotting technique showed that cell cycle-related proteins such as cyclins, cyclin-dependent kinases (CDKs), and inhibitors of CDKs correspond to a cell cycle arrest at the S phase. Chalepin also showed inhibition in the expression of inhibitors of apoptosis proteins. Nuclear factor-kappa B (NF-κB) pathway, signal transducer and activation of transcription 3 (STAT-3), cyclooxygenase-2, and c-myc were also downregulated upon treatment with chalepin. Chalepin was found to induce extrinsic apoptotic pathway. Death receptors 4 and 5 showed a dramatic upregulation at 24 h. Analysis of activation of caspase 8 with the flow cytometer showed an increase in activity in a dose- and time-dependent manner. Activation of caspase 8 induced cleavage of BH3-interacting domain death agonist, which initiated a mitochondrial-dependent or -independent apoptosis. Chalepin causes S phase cell cycle arrest, NF-κB pathway inhibition, and STAT-3 inhibition, induces extrinsic apoptotic pathway, and could be an excellent chemotherapeutic agent. This study reports the capacity of an isolated bioactive compound known as chalepin to suppress the nuclear factor kappa-light-chain-enhancer of activated B cells pathway, signal

  8. On the one pot syntheses of chromeno[4,3-b]pyridine-3-carboxylate and chromeno[3,4-c]pyridine-3-carboxylate and dihydropyridines

    Energy Technology Data Exchange (ETDEWEB)

    Navarrete-Encina, Patricio A.; Vega-Retter, Christian, E-mail: pnavarre@vtr.ne [Universidad de Chile, Santiago (Chile). Facultad de Ciencias Quimicas y Farmaceuticas. Lab. de Sintesis Organica y Fisicoquimica; Salazar, Ricardo; Perez, Karina; Squella, Juan A.; Nunez-Vergara, Luis J. [Universidad de Chile, Santiago (Chile). Fac. de Ciencias Quimicas y Farmaceuticas. Lab. de Bioelectroquimica

    2010-07-01

    Substituted chromenos, dihydropyridines and pyridines have been important in the syntheses of compounds having interesting pharmacological properties. Therefore, we found of interest to synthesize chromenopyridines and chromeno dihydropyridines (i.e., fused chromeno and dihydropyridine or pyridine rings) to further study their biological activity. Here, we propose one-pot syntheses for substituted ethyl-2,4-dimethyl-5-oxo-5H-chromeno[4,3-b]pyridine-3-carboxylates, ethyl-2,4-dimethyl-5-oxo-5H-chromeno[3,4-c]pyridine-3-carboxylates and their respective 1,4-dihydropyridines based on a modified Hantzsch pyridine synthesis using 2-hydroxyaryl aldehydes, with electron withdrawing and electron donating groups on the phenyl ring, as starting reactants. Sixteen compounds were synthesized by the described method and fully characterized. An average yield of 37% was obtained for the different derivatives. (author)

  9. On the one pot syntheses of chromeno[4,3-b]pyridine-3-carboxylate and chromeno[3,4-c]pyridine-3-carboxylate and dihydropyridines

    International Nuclear Information System (INIS)

    Navarrete-Encina, Patricio A.; Vega-Retter, Christian; Salazar, Ricardo; Perez, Karina; Squella, Juan A.; Nunez-Vergara, Luis J.

    2010-01-01

    Substituted chromenos, dihydropyridines and pyridines have been important in the syntheses of compounds having interesting pharmacological properties. Therefore, we found of interest to synthesize chromenopyridines and chromeno dihydropyridines (i.e., fused chromeno and dihydropyridine or pyridine rings) to further study their biological activity. Here, we propose one-pot syntheses for substituted ethyl-2,4-dimethyl-5-oxo-5H-chromeno[4,3-b]pyridine-3-carboxylates, ethyl-2,4-dimethyl-5-oxo-5H-chromeno[3,4-c]pyridine-3-carboxylates and their respective 1,4-dihydropyridines based on a modified Hantzsch pyridine synthesis using 2-hydroxyaryl aldehydes, with electron withdrawing and electron donating groups on the phenyl ring, as starting reactants. Sixteen compounds were synthesized by the described method and fully characterized. An average yield of 37% was obtained for the different derivatives. (author)

  10. Efficient Routes to Pyrazolo[3,4-e][1,2,4]triazines and a New Ring System: [1,2,4]Triazino[5,6-d][1,2,3]triazines

    Directory of Open Access Journals (Sweden)

    Hamad Mohamed Al-Matar

    2010-05-01

    Full Text Available Arylhydrazonomalononitriles 1a,b react with phenylhydrazine to yield amidrazones 2a,b that cyclize to give 2-aryl-5-phenylhydrazono-2,5-dihydro-[1,2,4]-triazine-6-carbonitriles 5a,b upon reaction with dimethylformamide dimethylacetal (DMFDMA. Refluxing 5a,b in glacial acetic acid resulted in the formation of the pyrazolo-1,2,4-triazines 6a,b. Compounds 6a,b were also formed upon treatment of 3-amino-4-phenylhydrazono-1-phenyl-2-pyrazolin-5-ones 7a,b with DMFDMA. Reacting these triazinyl arylhydrazononitriles 5a,b with hydroxylamine hydrochloride in ethanolic sodium acetate afforded amidrazones 8a,b that are readily cyclized in refluxing dimethylformamide into [1,2,4]triazino[1,2,3]triazines 10a,b.

  11. Half-metallic magnetism in Ti3Co5-xFexB2

    Directory of Open Access Journals (Sweden)

    Rohit Pathak

    2017-05-01

    Full Text Available Bulk alloys and thin films of Fe-substituted Ti3Co5B2 have been investigated by first-principle density-functional calculations. The series, which is of interest in the context of alnico magnetism and spin electronics, has been experimentally realized in nanostructures but not in the bulk. Our bulk calculations predict paramagnetism for Ti3Co5B2, Ti3Co4FeB2 and Ti3CoFe4B2, whereas Ti3Fe5B2 is predicted to be ferromagnetic. The thin films are all ferromagnetic, indicating that moment formation may be facilitated at nanostructural grain boundaries. One member of the thin-film series, namely Ti3CoFe4B2, is half-metallic and exhibits perpendicular easy-axis magnetic anisotropy. The half-metallicity reflects the hybridization of the Ti, Fe and Co 3d orbitals, which causes a band gap in minority spin channel, and the limited equilibrium solubility of Fe in bulk Ti3Co5B2 may be linked to the emerging half-metallicity due to Fe substitution.

  12. Microwave assisted facile synthesis of {1/1,3-bis/1,3,5-tris-[(2-nitroxyethylnitramino)-2,4,6-trinitrobenzene]} using bismuth nitrate pentahydrate as an eco-friendly nitrating agent

    International Nuclear Information System (INIS)

    Badgujar, D.M.; Talawar, M.B.; Asthana, S.N.; Venugopalan, S.; Rao, A. Subhananda; Mahulikar, P.P.

    2008-01-01

    1-(2-Nitroxyethylnitramino)-2,4,6-trinitrobenzene (3a), 1,3-bis(2-nitroxyethyl nitramino)-2,4,6-trinitrobenzene (3b) and 1,3,5-tris(2-nitroxyethylnitramino)-2,4,6-trinitrobenzene (3c) were prepared by the nitration of 1-(2-hydroxyethylamino)-2,4,6-trinitrobenzene (2a) 1,3-bis(2-hydroxyethylamino)-2,4,6-trinitrobenzene (2b) and 1,3,5-tris(2-hydroxyethylamino)-2,4,6-trinitrobenzene (2c) using bismuth nitrate pentahydrate (eco-friendly nitrating agent) in tetrahydrofuran adsorbed on silica gel under microwave irradiation, respectively. Key intermediate compounds viz., 2a, 2b and 2c were synthesized by condensing picryl chloride, styphnyl chloride and 1,3,5-trichloro-2,4,6-trinitrobenzene with ethanol amine, respectively, based on the lines of the reported method. The synthesized compounds were characterized based on their physical constant, infrared (IR) spectroscopy and 1 H nuclear magnetic resonance (NMR) spectroscopy. The spectroscopic data obtained indicated the formation of nitrate esters (3a-3c). The nitration methodology adopted in the present study is of relevance in the context of green chemistry. The target compounds (3a-3c) synthesized using eco-friendly approach are of interest from the point of high energy materials (HEMs)

  13. First WHO/IFCC International Reference Reagent for Lipoprotein(a) for Immunoassay--Lp(a) SRM 2B.

    Science.gov (United States)

    Dati, Francesco; Tate, Jillian R; Marcovina, Santica M; Steinmetz, Armin

    2004-01-01

    Lipoprotein(a) is an important predictor of cardiovascular disease risk. The lack of internationally accepted standardization has impeded the broad application of this lipoprotein in laboratory medicine. The International Federation of Clinical Chemistry and Laboratory Medicine (IFCC), through its Working Group on Lipoprotein(a) and together with research institutions and several diagnostic companies, have succeeded in developing an international reference material that is intended for the transfer of a lipoprotein(a) concentration to manufacturers' master calibrators. IFCC SRM 2B has recently been accepted by the WHO Expert Committee on Biological Standardization as the 'First WHO/IFCC International Reference Reagent for Lipoprotein(a) for Immunoassay'. The assigned unitage of 0.1071 nanomoles of lipoprotein(a) per vial is traceable to the consensus reference method for lipoprotein(a) and will enable conformity by diagnostic companies to the European Union's Directive on In vitro Diagnostic Medical Devices for the metrological traceability of calibrator materials.

  14. Hydrogen absorption in Zr(Alsub(x)Bsub(1-x))2 (B = Fe, Co) Laves phase compounds

    International Nuclear Information System (INIS)

    Jacob, I.; Shaltiel, D.

    1978-01-01

    The hydrogen absorption capacity of the systems Zr(Alsub(x)Fesub(1-x)) 2 and Zr(Alsub(x)Cosub(1-x)) 2 (0 = 2 (A = V, Cr, Mn; B = Fe, Co; 0 =< x =< 1). The maximum hydrogen content in both systems is achieved for x approximately 2/12 at 40 atm and 80 K. Further increase of the Al content leads, however, to a steep decrease in the hydrogen capacity. This general behaviour is well described by a phenomenological model, recently proposed by the authors, thus supporting the importance of short-range neighbouring effects for the hydrogen absorption capacity. The influence of Al on the hydrogen sorption properties in different intermetallic compounds is discussed. (author)

  15. p-TSA-promoted syntheses of 5H-benzo[h] thiazolo[2,3-b]quinazoline and indeno[1,2-d] thiazolo[3,2-a]pyrimidine analogs: molecular modeling and in vitro antitumor activity against hepatocellular carcinoma.

    Science.gov (United States)

    Keshari, Amit K; Singh, Ashok K; Raj, Vinit; Rai, Amit; Trivedi, Prakruti; Ghosh, Balaram; Kumar, Umesh; Rawat, Atul; Kumar, Dinesh; Saha, Sudipta

    2017-01-01

    In our efforts to address the rising incidence of hepatocellular carcinoma (HCC), we have made a commitment to the synthesis of novel molecules to combat Hep-G2 cells. A facile and highly efficient one-pot, multicomponent reaction has been successfully devised utilizing a p -toluenesulfonic acid ( p -TSA)-catalyzed domino Knoevenagel/Michael/intramolecular cyclization approach for the synthesis of novel 5H-benzo[h]thiazolo[2,3-b]quinazoline and indeno[1,2-d] thiazolo[3,2-a]pyrimidine analogs bearing a bridgehead nitrogen atom. This domino protocol constructed one new ring by the concomitant formation of multiple bonds (C-C, C-N, and C=N) involving multiple steps without the use of any metal catalysts in one-pot, with all reactants effi-ciently exploited. All the newly synthesized compounds were authenticated by means of Fourier transform infrared spectroscopy, liquid chromatography-mass spectrometry, proton nuclear magnetic resonance spectroscopy, and carbon-13 nuclear magnetic resonance spectroscopy, together with elemental analysis, and their antitumor activity was evaluated in vitro on a Hep-G2 human cancer cell line by sulforhodamine B assay. Computational molecular modeling studies were carried out on cancer-related targets, including interleukin-2, interleukin-6, Caspase-3, and Caspase-8. Two compounds (4A and 6A) showed growth inhibitory activity comparable to the positive control Adriamycin, with growth inhibition of 50% <10 μg/mL. The results of the comprehensive structure-activity relationship study confirmed the assumption that two or more electronegative groups on the phenyl ring attached to the thiazolo[2,3-b]quinazoline system showed the optimum effect. The in silico simulations suggested crucial hydrogen bond and π-π stacking interactions, with a good ADMET (absorption, distribution, metabolism, excretion, and toxicity) profile and molecular dynamics, in order to explore the molecular targets of HCC which were in complete agreement with the in

  16. 5-[(3-Fluorophenyl(2-hydroxy-6-oxocyclohex-1-en-1-ylmethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H-dione

    Directory of Open Access Journals (Sweden)

    Assem Barakat

    2016-09-01

    Full Text Available 5-[(3-Fluorophenyl(2-hydroxy-6-oxocyclohex-1-en-1-yl-methyl]-6-hydroxy-1,3-di-methylpyrimidine-2,4(1H,3H-dione 3 was synthesized via a multicomponent reaction. The Aldol–Michael addition reactions of N,N-dimethylbarbituric acid, cyclohexane-1,3-dione, and 3-fluorobenzaldehyde in aqueous solution gave the product in high yield. The molecular structure of the compound was confirmed by spectroscopic methods and X-ray crystallography. The title compound (C19H19FN2O5·H2O crystallizes in the Monoclinic form, P21/c, a = 7.8630 (5 Å, b = 20.0308 (13 Å, c = 11.3987 (8 Å, β = 104.274 (3°, V = 1739.9 (2° Å3, Z = 4, Rint = 0.117, wR(F2 = 0.124, T = 100 K.

  17. Thermal characteristics, Raman spectra, optical and structural properties of TiO2-Bi2O3-B2O3-TeO2 glasses

    Science.gov (United States)

    Gupta, Nupur; Khanna, Atul; Gonzàlez, Fernando; Iordanova, Reni

    2017-05-01

    Tellurite and borotellurite glasses containing Bi2O3 and TiO2 were prepared and structure-property correlations were carried out by density measurements, X-ray Diffraction (XRD), Differential Scanning Calorimetry (DSC), Raman and UV-visible spectroscopy. Titanium tellurite glasses require high melt-cooling rates and were fabricated by splat quenching. On adding B2O3, the glass forming ability (GFA) enhances, and glasses could be synthesized at lower quenching rates. The density of glasses shows a direct correlation with molecular mass of the constituents. UV-visible studies were used to determine the optical band gap and refractive index. Raman studies found that the co-ordination number of tellurium ions with oxygen (NTe-O) decreases with the increase in B2O3 as well as Bi2O3 content while, TiO2 produce only a small decrease in NTe-O, which explains the lower GFA of titanium tellurite glasses that do not contain Bi2O3 and B2O3. DSC studies show that the glass transition temperature (Tg) increases with B2O3 and TiO2 concentrations and that Tg correlates well with bond enthalpy of the metal oxides.

  18. Identification of the stereochemical requirements in the 4-aryl-2-cycloalkylidenhydrazinylthiazole scaffold for the design of selective human monoamine oxidase B inhibitors.

    Science.gov (United States)

    D'Ascenzio, Melissa; Carradori, Simone; Secci, Daniela; Mannina, Luisa; Sobolev, Anatoly P; De Monte, Celeste; Cirilli, Roberto; Yáñez, Matilde; Alcaro, Stefano; Ortuso, Francesco

    2014-05-15

    Exploring the effect that substituents on the cycloaliphatic ring had on the inhibitory activity against human monoamine oxidase B of a series of 4-aryl-2-cycloalkylidenhydrazinylthiazoles led to the synthesis of a new series of 2-methylcyclopentyl and 3-methylcyclopentyl derivatives which were tested in vitro as mixtures of diastereoisomers. In fact, due to the presence of a chiral center on the cycloaliphatic ring and a trisubstituted CN bond, they exist as four diastereoisomers ((E)-(R), (E)-(S), (Z)-(R), (Z)-(S)). 4-(2,4-Difluorophenyl)-2-(2-(3-methylcyclopentylidene)hydrazinyl)thiazole was chosen as a model to investigate the influence of stereochemical requirements on the inhibitory activity against hMAO-B of these derivatives after a stereoconservative synthesis and semi-preparative HPLC diastereoseparation. (R)-(Z) isomer of this compound was endowed with a potent and selective hMAO-B inhibition higher than that of reference drugs as also corroborated by molecular modeling studies. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. High-temperature mechanical relaxation in glass-like B2O3

    International Nuclear Information System (INIS)

    Lomovskoj, V.A.

    1987-01-01

    The study of high-temperature mechanical relaxation in glass-like B 2 O 3 was carried out at the temperatures from 470 to 620 K using the method of internal friction at freely damped tortional vibrations (frequency range is 0.05 - 10 Hz) and forced torsional vibrations (frequency range is 0.1 -0.00001 Hz). Possible mechanisms of high-temperature mechanical relaxation are considered. It is shown that several possible mechanisms of high-temperature mechanical relaxation in glass-like B 2 O 3 can be singled out. Switching of B-O bridge bond between two boroxol cycles of boroxol grouping for oxygen vacancy in spatial structure of glass-like B 2 O 3 , formed as a result of thermal breaking of one out of three B-O bonds, according to diffusion theory of glass viscosity. The slip of one layer boroxol groupings as to another one in the presence of only tricoordinated boron atoms in the structure of glass-like B 2 O 3

  20. Microwave assistant synthesis, crystal structure and biological activity of a 1,2,4-triazole compound

    International Nuclear Information System (INIS)

    Ke, W.; Sun, N.B.

    2013-01-01

    The title compound (C/sub 17/H/sub 14/F/sub 2/N/sub 4/SO) were synthesized and recrystallized from CH/sub 3/CN. The compound was characterized by 1h-nmr, ftir, ms, hrms and x-ray diffraction. the compound crystallized in the monoclinic space group c2/c with a = 27.532(6), b 8.9596(18), c 14.609(3) alpha = 90, beta = 112.59(3), lambda =90 degree, gamma = 3327.1(12) alpha 3, z = 8 and r = 0.0327 for 2596 observed reflections with 1 > 2 (i). x-ray analysis reveals that not only intermolecular N-H-N interactions, but also C-H Pie stacking interactions exist in the adjacent molecules. The biological activities results showed that it exhibited significant herbicidal activity towards brassica napus. (author)

  1. The electronic structure of the metastable layer compound 1T-CrSe2

    NARCIS (Netherlands)

    Fang, C.M.; Groot, R.A. de; Wiegers, G.A.; Haas, C.; vanBruggen, C.F.; deGroot, R.A.

    1997-01-01

    The electronic structure of the metastable compound 1T-CrSe2 (a = 3.399 Å, c = 5.911 Å, space group P_3m1) was calculated with and without spin polarization using the LSW method. The energy is 0.29 eV/mol CrSe2 lower for the spin-polarized calculation. The total magnetic moment of +2.44 μB on Cr

  2. 12-Benzoyl-2-methylnaphtho[2,3-b]indolizine-6,11-dione

    Directory of Open Access Journals (Sweden)

    Yun Liu

    2011-06-01

    Full Text Available In the title compound, C24H15NO3, the fused naphthaquinone–pyrrole unit is approximately planar, the naphthaquinone ring system making a dihedral angle of 2.91 (10° with the pyrrole ring. The plane of the pyrrole ring makes a dihedral angle 61.64 (14° with that of the benzene ring of the benzoylmethylene group. The crystal structure is stablized by intramolecular C—H...O interactions.

  3. 26 CFR 48.6416(b)(3)-2 - Further manufacture included.

    Science.gov (United States)

    2010-04-01

    ... 26 Internal Revenue 16 2010-04-01 2010-04-01 true Further manufacture included. 48.6416(b)(3)-2... of Special Application to Retailers and Manufacturers Taxes § 48.6416(b)(3)-2 Further manufacture... overpayment by reason of any use in further manufacture, or sale as part of a second manufactured article...

  4. SYNTHESIS OF 4-(4-METHOXY-PHENYL-3-BUTENE-2-ON AND THE ACTIVITY TEST AS A FRUIT FLIES ATRACTANT

    Directory of Open Access Journals (Sweden)

    Deni Pranowo

    2010-06-01

    Full Text Available 4-(4-methoxyphenyl-3-buten-2-on has been synthesized from p-anisaldehyde and acetone via aldol condensation. The reaction was performed at room temperature under basic condition for 12 hours to give brown solid of product (m.p 64-65 oC in 66.19 % yield. p-anisaldehyde itself was produced from oxidation of anetol major component of anise oil by the use of potassium permanganate as a oxidator. The structure of the products was analyzed by FTIR, 1H NMR and GC-MS. Activity test of 4-(4-methoxyphenyl-3-buten-2-on as an attractant was carried out in Sleman with methyl eugenol as a reference. The result showed that 4-(4-methoxyphenyl-3-buten-2-on was inactive compound as a fruit flies attractant and some of fruit flies, i.e. Bactrocera papayae, B. carambolae, B. umbrosa and B. abdolonginqua was found on the test area.   Keywords: 4-(4-metoxy-phenyl-3-butene-2-on, Bactrocera spp., attractant

  5. Computational investigation of hydrogen storage on B5V3

    Science.gov (United States)

    Guo, Chen; Wang, Chong

    2018-05-01

    Based on density functional theory method with 6-311+G(d,p) basis set, the structures, stability and hydrogen storage capacity of B5V3 have been theoretically investigated. It is found that a maximum of seven hydrogen molecules can be adsorbed on B5V3 with gravimetric uptake capacity of 6.39 wt%. The uptake capacity exceeds the target set by the US Department of Energy for vehicular application. Moreover, the average adsorption energy of B5V3 01 (7H2) is 0.60 eV/H2 in the desirable range of reversible hydrogen storage. The kinetic stability of H2 adsorbed on B5V3 01 is confirmed by using gap between highest occupied molecular orbital (HOMO)and the lowest unoccupied molecular orbital (LUMO). The gap value of B5V3 01 (7H2) is 2.81 eV, which indicates the compound with high stability. In addition, the thermochemistry calculation (Gibbs free energy corrected adsorption energy) is used to analyse if the adsorption is favourable or not at different temperatures. It can be found that the Gibbs corrected adsorption energy of B5V3 01 (7H2) is still positive at 400 K at 1 atm. It means that the adsorption of seven hydrogen molecules on B5V3 01 is energetically favourable in a fairly wide temperature range. All the results show that B5V3 01 can be considered as a promising material for hydrogen storage.

  6. Novel 2,3-Dihydro-1H-pyrrolo[3,2,1-ij]quinazolin-1-ones: Synthesis and Biological Evaluation

    Directory of Open Access Journals (Sweden)

    Malose J. Mphahlele

    2016-12-01

    Full Text Available Herein we describe the synthesis and evaluation of a series of novel 2,3-dihydro-1H-pyrrolo[3,2,1-ij]quinazolin-1-ones for in vitro cytotoxicity against three human cancer cell lines as well as for potential antimalarial activity against the chloroquine-sensitive strain 3D7 of Plasmodium falciparum. The title compounds were prepared via PdCl2-mediated endo-dig cyclization of 2-aryl-8-(arylethynyl-6-bromo-2,3-dihydroquinazolin-4(1H-ones. The latter were prepared, in turn, via initial Sonogashira cross-coupling of 2-amino-5-bromo-3-iodobenzamide with aryl acetylenes followed by boric acid-mediated cyclocondensation of the intermediate 2-amino-3-(arylethynyl-5-bromobenzamides with benzaldehyde derivatives. The 2,3-dihydro-1H-pyrrolo[3,2,1-ij]quinazolin-1-ones 4a–k were evaluated for potential in vitro cytotoxicity against the breast (MCF-7, melanoma (B16 and endothelioma (sEnd.2 cell lines. All of the compounds except 4h and 4i were found to be inactive against the three cancer cell lines. Compound 4h substituted with a 4-methoxyphenyl and 4-fluorophenyl groups at the 3- and 5-positions was found to exhibit significant cytotoxicity against the three cancer cell lines. The presence of phenyl and 3-chlorophenyl groups at the 3- and 5-posiitons of the pyrroloquinazolinone 4i, on the other hand, resulted in significant cytotoxicity against vascular tumour endothelial cells (sEnd.2, but reduced activity against the melanoma (B16 and breast cancer (MCF-7 cells except at higher concentrations. The 2,3-dihydro-1H-pyrrolo[3,2,1-ij]quinazolin-1-ones 4a–l were found to be inactive against the chloroquine sensitive 3D7 strain of Plasmodium falciparum.

  7. C2 Arylated Benzo[b]thiophene Derivatives as Staphylococcus aureus NorA Efflux Pump Inhibitors.

    Science.gov (United States)

    Liger, François; Bouhours, Pascale; Ganem-Elbaz, Carine; Jolivalt, Claude; Pellet-Rostaing, Stéphane; Popowycz, Florence; Paris, Jean-Marc; Lemaire, Marc

    2016-02-04

    An innovative and straightforward synthesis of second-generation 2-arylbenzo[b]thiophenes as structural analogues of INF55 and the first generation of our laboratory-made molecules was developed. The synthesis of C2-arylated benzo[b]thiophene derivatives was achieved through a method involving direct arylation, followed by simple structural modifications. Among the 34 compounds tested, two of them were potent NorA pump inhibitors, which led to a 16-fold decrease in the ciprofloxacin minimum inhibitory concentration (MIC) against the SA-1199B strain at concentrations of 0.25 and 0.5 μg mL(-1) (1 and 1.5 μm, respectively). This is a promising result relative to that obtained for reserpine (MIC=20 μg mL(-1)), a reference compound amongst NorA pump inhibitors. These molecules thus represent promising candidates to be used in combination with ciprofloxacin against fluoroquinolone-resistant strains. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Structure and microstructure of the high pressure synthesised misfit layer compound [Sr2O2][CrO2]1.85

    International Nuclear Information System (INIS)

    Castillo-Martinez, E.; Schoenleber, A.; Smaalen, S. van; Arevalo-Lopez, A.M.; Alario-Franco, M.A.

    2008-01-01

    The strontium chromium oxide [Sr 2 O 2 ][CrO 2 ] 1.85 misfit layer compound has been synthesised at high-pressure and high-temperature conditions. Electron diffraction patterns and high-resolution transmission electron microscopy images along [001] show the misfit character of the different layers composing the structure with a supercell along the incommensurate parameter b∼7b 1 ∼13b 2 . The modulated crystal structure has been refined within the superspace formalism against single-crystal X-ray diffraction data, employing the (3+1)-dimensional superspace group C'nmb(0σ 2 0)0 0 s. The compound has a composite structure with lattice parameters a 1 =5.182(1) A, b 1 =5.411(1) A, c 1 =18.194(3) A for the first, SrO, subsystem and the same a and c, but with b 2 =2.925(1) A for the second, CrO 2 , subsystem. The layer stacking is similar to that of orthorhombic PbS(TiS 2 ) 1.18 , but with a much stronger intersubsytem bonding in the case of the oxide. The intersubsystem lattice mismatch is mainly handled by displacement modulations of the Sr atoms, correlated with modulations of the valence, the coordination and the anisotropic displacement parameters. - Graphical abstract: A strontium chromium oxide, [Sr 2 O 2 ][CrO 2 ] 1.85 , with an orthorhombic misfit layer structure has been synthesised under high pressure. Mainly modulations on the Sr position, ADPs and coordination save the subsystems lattice mismatch

  9. 40 CFR 721.9662 - Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- (9CI).

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro... Specific Chemical Substances § 721.9662 Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- (9CI). (a) Chemical...-b]-1,4-dioxin, 2,3-dihydro- (9CI) (PMN P-95-1825; CAS No. 126213-50-1) is subject to reporting under...

  10. Magnetic properties of ball-milled TbFe2 and TbFe2B

    Indian Academy of Sciences (India)

    Unknown

    1. Introduction. The RFe2 (R = rare earth) Laves phase compounds are known to possess large cubic anisotropy (Clark et al 1972) and highest Curie temperature (TC) of all RT2 compounds. (T = transition metal). RFe2 ... TbFe2 and TbFe2B were prepared by arc melting the high pure elements (Tb and B, 99⋅9% purity; Fe, ...

  11. Experimental Investigation and Thermodynamic Modeling of the B2O3-FeO-Fe2O3-Nd2O3 System for Recycling of NdFeB Magnet Scrap

    Science.gov (United States)

    Jakobsson, Lars Klemet; Tranell, Gabriella; Jung, In-Ho

    2017-02-01

    NdFeB magnet scrap is an alternative source of neodymium that could have a significantly lower impact on the environment than current mining and extraction processes. Neodymium can be readily oxidized in the presence of oxygen, which makes it easy to recover neodymium in oxide form. Thermochemical data and phase diagrams for neodymium oxide containing systems is, however, very limited. Thermodynamic modeling of the B2O3-FeO-Fe2O3-Nd2O3 system was hence performed to obtain accurate phase diagrams and thermochemical properties of the system. Key phase diagram experiments were also carried out for the FeO-Nd2O3 system in saturation with iron to improve the accuracy of the present modeling. The modified quasichemical model was used to describe the Gibbs energy of the liquid oxide phase. The Gibbs energy functions of the liquid phase and the solids were optimized to reproduce all available and reliable phase diagram data, and thermochemical properties of the system. Finally the optimized database was applied to calculate conditions for selective oxidation of neodymium from NdFeB magnet waste.

  12. Preparation and encapsulation performance of Al_2O_3-SiO_2-B_2O_3 glass-ceramic for high temperature thermal storage

    International Nuclear Information System (INIS)

    Li, Ruguang; Zhu, Jiaoqun; Zhou, Weibing; Cheng, Xiaomin; Liu, Fengli

    2017-01-01

    Highlights: • Al_2O_3-B_2O_3-SiO_2 has good chemical durability, corrosion resistance and dense structure. • The material rarely used in high temperature thermal storage. • The material was prepared and characterized in the paper. - Abstract: In this paper, Al_2O_3-SiO_2-B_2O_3 glass-ceramic was prepared and characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM), further, the porosity was detected by Archimedes principle, thermo physical properties were investigated by differential scanning calorimeter (DSC), respectively. The phase composition was detected by XRD, and the morphology was observed by SEM. The results indicated that the thermal conductivities of the Al_2O_3-SiO_2-B_2O_3 glass-ceramic were between 1.3 and 1.5 W·(m·K)"−"1, and the material had good thermal stability in the range of 300–900 °C. The porosity and apparent density were increased with the temperature. The porosity of Al_2O_3-SiO_2-B_2O_3 glass-ceramic in ranging from 1.2 to 9.6%, the apparent density were between 2.12 and 2.67 g·cm"−"3, and heat capacities were between 0.64 and 0.79 kJ/(kg·K). All the results indicated that the Al_2O_3-SiO_2-B_2O_3 glass-ceramic can be applied as encapsulation material in high temperature latent thermal energy storage.

  13. Novel (1E,3E,5E-1,6-bis(Substituted phenylhexa-1,3,5-triene Analogs Inhibit Melanogenesis in B16F10 Cells and Zebrafish

    Directory of Open Access Journals (Sweden)

    Jisun Oh

    2018-04-01

    Full Text Available The present study aimed to evaluate the anti-melanogenic activity of 1,6-diphenyl-1,3,5-hexatriene and its derivatives in B16F10 murine melanoma cells and zebrafish embryos. Twenty five (1E,3E,5E-1,6-bis(substituted phenylhexa-1,3,5-triene analogs were synthesized and their non-cytotoxic effects were predictively analyzed using three-dimensional quantitative structure-activity relationship approach. Inhibitory activities of these synthetic compounds against melanin synthesis were determined by evaluating melanin content and melanogenic regulatory enzyme expression in B16F10 cells. The anti-melanogenic activity was verified by observing body pigmentation in zebrafishes treated with these compounds. Compound #2, #4, and #6 effectively decreased melanogenesis induced by α-melanocyte-stimulating hormone. In particular, compound #2 remarkably lowered the mRNA and protein expression levels of microphthalmia-associated transcription factor (MITF, tyrosinase (TYR, tyrosinase-related protein 1 (TYRP1, and TYRP2 in B16F10 cells and substantially reduced skin pigmentation in the developed larvae of zebrafish. These findings suggest that compound #2 may be used as an anti-melanogenic agent for cosmetic purpose.

  14. Synthesis of novel 3-cyclohexylpropanoic acid-derived nitrogen heterocyclic compounds and their evaluation for tuberculostatic activity.

    Science.gov (United States)

    Gobis, Katarzyna; Foks, Henryk; Bojanowski, Krzysztof; Augustynowicz-Kopeć, Ewa; Napiórkowska, Agnieszka

    2012-01-01

    A series of novel 3-cyclohexylpropanoic acid derivatives and 3-cyclohexylpropanoic acid-derived nitrogen heterocyclic compounds (1-8) have been synthesized and evaluated for tuberculostatic activity. Compounds 1a, 1c, 1e and 1f bearing benzimidazole or benzimidazole-like systems showed the most potent tuberculostatic activity against Mycobacterium tuberculosis strains with MIC values ranging from 1.5 to 12.5μg/mL. More importantly 1a (6-chloro-2-(2-cyclohexylethyl)-4-nitro-1H-benzo[d]imidazole) and 1f (2-(2-cyclohexylethyl)-1H-imidazo[4,5-b]phenazine) appeared selective for M. tuberculosis as compared with eukaryotic cells (human fibroblasts), and other antimicrobial strains. These compounds may thus represent a novel, selective class of antitubercular agents. Additionally compound 1a stimulated type I collagen output by fibroblasts, in vitro. Copyright © 2011 Elsevier Ltd. All rights reserved.

  15. Vitreous System Ag2O –ZnO–B2O3 Action Against Gram Negative Bacteria

    Directory of Open Access Journals (Sweden)

    Razvan Stefan

    2010-05-01

    Full Text Available In this work the ability of the system xAg2O  (100-x [45ZnO55B2O3] oxide glasses to inhibit the growth of bacteria Eschierchia coli, Pseudomonas and Salmonella was investigated. Using the diffusimetric method there were measured the diameters of inhibition, in order to classify the sensitivity of gram negative bacteria to oxide compounds containing silver, for their use as filters. Vitreous samples were processed as powders with grain between 45 and 75 m and less than 45 m for a large of contact area with the microorgansms and to make possible the study of biological effect of grain addiction. Action of the investigated oxide system against the gram negative bacteria is strictly related to the presence of silver oxide in glass composition.

  16. Impurity induced antiferromagnetic order in Haldane gap compound SrNi2-xMgxV2O8

    International Nuclear Information System (INIS)

    Pahari, B.; Ghoshray, K.; Ghoshray, A.; Samanta, T.; Das, I.

    2007-01-01

    The effect of nonmagnetic Mg 2+ doping in SrNi 2 V 2 O 8 , a Haldane gap system with a disordered ground state, was investigated using DC magnetic susceptibility and heat capacity measurements in polycrystalline samples of SrNi 2-x Mg x V 2 O 8 with x=0.03, 0.05, 0.07, 0.1 and 0.14. The results clearly reveal that the substitution of Ni 2+ (S=1) ion by Mg 2+ (S=0) ion induces a magnetic phase transition with the ordering temperatures lying in the range 3.4-4.3K, for the samples with lowest and highest value of x. The intrachain exchange constant (J/k B ) and the Haldane gap (Δ) for all the compounds were estimated to be ∼98+/-2 and 25K, respectively, which are close to that of the undoped compound. The magnetization data further suggest that the compounds exhibit metamagnetic behavior below T N , supporting a picture of antiferromagnet with significant magnetic anisotropy and competing intrachain and interchain interactions

  17. Antioxidant Phenolic Compounds of Cassava (Manihot esculenta from Hainan

    Directory of Open Access Journals (Sweden)

    Haofu Dai

    2011-12-01

    Full Text Available An activity-directed fractionation and purification process was used to isolate antioxidant components from cassava stems produced in Hainan. The ethyl acetate and n-butanol fractions showed greater DPPH˙and ABTS·+ scavenging activities than other fractions. The ethyl acetate fraction was subjected to column chromatography, to yield ten phenolic compounds: Coniferaldehyde (1, isovanillin (2, 6-deoxyjacareubin (3, scopoletin (4, syringaldehyde (5, pinoresinol (6, p-coumaric acid (7, ficusol (8, balanophonin (9 and ethamivan (10, which possess significant antioxidant activities. The relative order of DPPH· scavenging capacity for these compounds was ascorbic acid (reference > 6 > 1 > 8 > 10 > 9 > 3 > 4 > 7 > 5 > 2, and that of ABTS·+ scavenging capacity was 5 > 7 > 1 > 10 > 4 > 6 > 8 > 2 > Trolox (reference compound > 3 > 9. The results showed that these phenolic compounds contributed to the antioxidant activity of cassava.

  18. Grain growth kinetics for B2O3-doped ZnO ceramics

    Directory of Open Access Journals (Sweden)

    Yuksel Berat

    2015-06-01

    Full Text Available Grain growth kinetics in 0.1 to 2 mol % B2O3-added ZnO ceramics was studied by using a simplified phenomenological grain growth kinetics equation Gn = K0 · t · exp(-Q/RT together with the physical properties of sintered samples. The samples, prepared by conventional ceramics processing techniques, were sintered at temperatures between 1050 to 1250 °C for 1, 2, 3, 5 and 10 hours in air. The kinetic grain growth exponent value (n and the activation energy for the grain growth of the 0.1 mol % B2O3-doped ZnO ceramics were found to be 2.8 and 332 kJ/mol, respectively. By increasing B2O3 content to 1 mol %, the grain growth exponent value (n and the activation energy decreased to 2 and 238 kJ/mol, respectively. The XRD study revealed the presence of a second phase, Zn3B2O6 formed when the B2O3 content was > 1 mol %. The formation of Zn3B2O6 phase gave rise to an increase of the grain growth kinetic exponent and the grain growth activation energy. The kinetic grain growth exponent value (n and the activation energy for the grain growth of the 2 mol % B2O3-doped ZnO ceramics were found to be 3 and 307 kJ/mol, respectively. This can be attributed to the second particle drag (pinning mechanism in the liquid phase sintering.

  19. Synthesis of novel nitroso acetal derivatives via tandem 6π-electrocyclization/ [3+2]-cycloaddition of 1-nitro-2-methyl-1,3 butadiene

    OpenAIRE

    Esra Koc

    2017-01-01

    Novel nitroso acetal derivatives (4-methyl-2,3,3a,6-tetrahydroisoxazolo[2,3-b][1,2]oxazine) were synthesized through 6π-electrocyclization/[3+2]-cycloaddition reaction of several dionophiles with 1-nitro-2-methyl-1,3-butadiene. Structures of the synthesized compounds were determined by 1H-NMR, 13C-NMR, IR and GC-MS analyses.

  20. Anti-proliferative, Cytotoxic and NF-ĸB Inhibitory Properties of Spiro(Lactone-Cyclohexanone) Compounds in Human Leukemia.

    Science.gov (United States)

    Bouhenna, Mustapha M; Orlikova, Barbora; Talhi, Oualid; Schram, Ben; Pinto, Diana C G A; Taibi, Nadia; Bachari, Khaldoun; Diederich, Marc; Silva, Artur M S; Mameri, Nabil

    2017-09-01

    NF-ĸB affects most aspects of cellular physiology. Deregulation of NF-ĸB signaling is associated with inflammatory diseases and cancer. In this study, we evaluated the cytotoxic and NF-ĸB inhibition potential of new spiro(lactone-cyclohexanone) compounds in two different human leukemia cell lines (U937 and K562). The anti-proliferative effects of the spiro(lactone-cyclohexanone) compounds on human K562 and U937 cell lines was evaluated by trypan blue staining, as well as their involvement in NF-kB regulation were analyzed by luciferase reporter gene assay, Caspase-3/7 activities were evaluated to analyze apoptosis induction. Both spiro(coumarin-cyclohexanone) 4 and spiro(6- methyllactone-cyclohexanone) 9 down-regulated cancer cell viability and proliferation. Compound 4 inhibited TNF-α-induced NF-ĸB activation in a dose-dependent manner and induced caspase-dependent apoptosis in both leukemia cell lines. Results show that compound 4 and compound 9 have potential as anti-cancer agents. In addition, compound 4 exerted NF-kB inhibition activity in leukemia cancer cells. Copyright© 2017, International Institute of Anticancer Research (Dr. George J. Delinasios), All rights reserved.

  1. Cation mobility in NASICON compounds Li1-xZr2-xNbx(PO4)3 and Li1+xZr2-xScx(PO4)3

    International Nuclear Information System (INIS)

    Stenina, I.A.; Yaroslavtsev, A.B.; Aliev, A.D.; Antipov, E.V.; Velikodnyj, Yu.A.; Rebrov, A.I.

    2002-01-01

    Compounds featuring NASICON structure of the composition Li 1-x Zr 2-x Nb x (PO 4 ) 3 and Li 1+x Zr 2-x Sc x (PO 4 ) 3 were studied by the method of X-ray phase analysis and 7 Li and 31 P NMR. Structure of Li 0.8 Zr 1.8 Nb 0.2 (PO 4 ) 3 was refined on the basis of X-ray powder pattern. It is shown that cationic disordering in LiZr 2 (PO 4 ) 3 is stimulated both by cationic vacancies and interstitial atoms formation. The cationic vacancies are characterized by a higher mobility. The level of intrinsic disordering was estimated and the Frenkel constant for the compound was calculated [ru

  2. (Pt{sub 1–x}Cu{sub x}){sub 3}Cu{sub 2}B and Pt{sub 9}Cu{sub 3}B{sub 5}, the first examples of copper platinum borides. Observation of superconductivity in a novel boron filled β-Mn-type compound

    Energy Technology Data Exchange (ETDEWEB)

    Salamakha, Leonid P. [Institute of Solid State Physics, TU Wien, A-1040 Wien (Austria); Sologub, Oksana, E-mail: oksana.sologub@univie.ac.at [Institute of Solid State Physics, TU Wien, A-1040 Wien (Austria); Stöger, Berthold [Institute of Chemical Technologies and Analytics, TU Wien, A-1040 Wien (Austria); Michor, Herwig; Bauer, Ernst [Institute of Solid State Physics, TU Wien, A-1040 Wien (Austria); Rogl, Peter F. [Institute of Physical Chemistry, University of Vienna, A-1090 Wien (Austria)

    2015-09-15

    New ternary copper platinum borides have been synthesized by arc melting of pure elements followed by annealing at 600 °C. The structures have been studied by X-ray single crystal and powder diffraction. (Pt{sub 1−x}Cu{sub x}){sub 3}Cu{sub 2}B (x=0.33) forms a B-filled β-Mn-type structure (space group P4{sub 1}32; a=0.6671(1) nm). Cu atoms are distributed preferentially on the 8c atom sites, whereas the 12d site is randomly occupied by Pt and Cu atoms (0.670(4) Pt±0.330(4) Cu). Boron is located in octahedral voids of the parent β-Mn-type structure. Pt{sub 9}Cu{sub 3}B{sub 5} (space group P-62m; a=0.9048(3) nm, c=0.2908(1) nm) adopts the Pt{sub 9}Zn{sub 3}B{sub 5–δ}-type structure. It has a columnar architecture along the short translation vector exhibiting three kinds of [Pt{sub 6}] trigonal prism columns (boron filled, boron semi-filled and empty) and Pt channels with a pentagonal cross section filled with Cu atoms. The striking structural feature is a [Pt{sub 6}] cluster in form of an empty trigonal prism at the origin of the unit cell, which is surrounded by coupled [BPt{sub 6}] and [Pt{sub 6}] trigonal prisms, rotated perpendicularly to the central one. There is no B–B contact as well as Cu–B contact in the structure. The relationships of Pt{sub 9}Cu{sub 3}B{sub 5} structure with the structure of Ti{sub 1+x}Os{sub 2−x}RuB{sub 2} as well as with the structure families of metal sulfides and aluminides have been elucidated. (Pt{sub 1–x}Cu{sub x}){sub 3}Cu{sub 2}B (x=0.3) (B-filled β-Mn-type structure) is a bulk superconductor with a transition temperature of about 2.06 K and an upper critical field μ{sub 0}H{sub C2}(0){sup WHH} of 1.2 T, whereas no superconducting transition has been observed up to 0.3 K in Pt{sub 9}Cu{sub 3}B{sub 5} (Pt{sub 9}Zn{sub 3}B{sub 5–δ}-type structure) from electrical resistivity measurements. - Highlights: • First two copper platinum borides, (Pt{sub 0.67}Cu{sub 0.33}){sub 3}Cu{sub 2}B and Pt{sub 9}Cu{sub 3}B

  3. ITOUGH2 command reference. Version 3.1

    International Nuclear Information System (INIS)

    Finsterle, S.

    1997-04-01

    This report contains a detailed description of all ITOUGH2 commands. It complements the ITOUGH2 User's Guide and the collection of ITOUGH2 sample problems. ITOUGH2 is a program for parameter estimation, sensitivity analysis, and uncertainty propagation analysis. It is based on the TOUGH2 simulator for non-isothermal multiphase flow in fractured and porous media. Extensive experience in using TOUGH2 is a prerequisite for using ITOUGH2. The preparation of an input file for TOUGH2 or its derivatives is described in separate manuals and is not part of this report. The ITOUGH2 user's guide summarizes the inverse modeling theory pertaining to ITOUGH2, and describes the program output. Furthermore, information about code architecture and installation are given. In Chapter 2 of this report, a brief summary of inverse modeling theory is given to restate the main concepts implemented in ITOUGH2 and to introduce certain definitions. Chapter 3 introduces the basic concepts of the ITHOUGH2 input language and the main structure of an ITOUGH2 input file. Chapter 4, the main part of this report, provides detailed descriptions of each ITOUGH2 command in alphabetical order. It is complemented by a command index in Appendix B in which the commands are given in logical order. The content of Chapter 4 is also available on-line using command it2help. Chapter 5 describes the usage of the UNIX script files for executing, checking, and terminating ITOUGH2 simulations

  4. Crystallographic and Mössbauer investigations on Np1- xPuxB2

    Science.gov (United States)

    Chipaux, R.; Bonnisseau, D.; Bogé, M.; Larroque, J.

    1988-08-01

    The diborides of neptunium and plutonium and their solid solutions Np 1- xPu xB 2 have been synthesized by direct reaction with a good purity. The lattice parameters follow Vegard's law. The magnetic properties of the samples containing neptunium have been investigated by Mössbauer spectrometry. The isomer shift is almost constant in all compounds (-14.5 (0.2) mm/s resp. to NpAl 2), suggesting tetravalent Np ions. At high temperatures, a large quadrupolar interaction, clearly connected to the crystal structure, is observed in all compounds, decreasing slowly with the neptunium concentration. At low temperature, magnetic patterns appear for x ⩽ 0.5. The magnetic moments are ordered perpendicular to the c-axis and equal to 0.57μ B for x = 0. In Np 0.5Pu 0.5B 2 and, in less degree in Np 0.7Pu 0.3B 2 and Np 0.33Pu 0.67B 2, magnetic fluctuations are detec ted.

  5. B7-H3 is a potent inhibitor of human T cell activation: No evidence for B7-H3 and TREML2 interaction

    Science.gov (United States)

    Leitner, Judith; Klauser, Christoph; Pickl, Winfried F.; Stöckl, Johannes; Majdic, Otto; Bardet, Anaïs F.; Kreil, David P.; Dong, Chen; Yamazaki, Tomohide; Zlabinger, Gerhard; Pfistershammer, Katharina; Steinberger, Peter

    2010-01-01

    B7-H3 belongs to the B7 superfamily, a group of molecules that costimulate or down-modulate T cell responses. Although it was shown that B7-H3 can inhibit T cell responses, several studies - most of them performed in murine systems - found B7-H3 to act in a costimulatory manner. In this study we have specifically addressed a potential functional dualism of human B7-H3 by assessing the effect of this molecule under varying experimental conditions as well as on different T cell subsets. We show that B7-H3 does not costimulate human T cells. In presence of strong activating signals, B7-H3 potently and consistently down-modulated human T cell responses. This inhibitory effect was evident when analyzing proliferation and cytokine production and affected naïve as well as pre-activated T cells. We furthermore demonstrate that B7-H3 - T cell interaction is characterized by an early suppression of IL-2 and that T cell inhibition can be reverted by exogenous IL-2. Since TREML2 has been recently described as costimulatory receptor of murine B7-H3 we have extensively analysed interaction of human B7-H3 with TREML2 (TLT2). In these experiments we found no evidence for such an interaction. Furthermore our data do not point to a role for murine TREML2 as a receptor for murine B7-H3. PMID:19544488

  6. Synthesis and characteristics of a novel 3-D organic amine oxalate: (enH2)1.5[Bi3(C2O4)6(CO2CONHCH2CH2NH3)].6.5H2O

    International Nuclear Information System (INIS)

    Yu Xiaohong; Zhang Hanhui; Cao Yanning; Chen Yiping; Wang Zhen

    2006-01-01

    A novel 3-D compound of (enH 2 ) 1.5 [Bi 3 (C 2 O 4 ) 6 (CO 2 CONHCH 2 CH 2 NH 3 )].6.5H 2 O has been hydrothermally synthesized and characterized by IR, ultraviolet-visible diffuse reflection integral spectrum (UV-Vis DRIS), fluorescence spectra, TGA and single crystal X-ray diffraction. It crystallizes in the monoclinic system, space group C2/c with a=31.110(8)A, b=11.544(3)A, c=22.583(6)A, β=112.419(3) o , V=7497(3)A 3 , Z=8, R 1 =0.0463 and wR 2 =0.1393 for unique 7686 reflections I>2σ(I). In the title compound, the Bi atoms have eight-fold and nine-fold coordination with respect to the oxygen atoms, with the Bi atoms in distorted dodecahedron and monocapped square antiprism, respectively. The 3-D framework of the title compound contains channels and is composed of linkages between Bi atoms and oxalate units, forming honeycomb-like layers with two kinds of 6+6 membered aperture, and pillared by oxalate ligands and monamide groups. The channels have N-ethylamine oxalate monamide group - CO 2 CONHCH 2 CH 2 NH 3 + , which is formed by the in situ reaction of en and oxalate acid. At room temperature, the complex exhibits intense blue luminescence with an emission peak at 445nm

  7. Electrification Beyond Light Duty: Class 2b-3 Commercial Vehicles

    Energy Technology Data Exchange (ETDEWEB)

    Birky, Alicia [Energetics Incorporated; Laughlin, Michael [Energetics Incorporated; Tartaglia, Katie [Energetics Incorporated; Price, Rebecca [Energetics Incorporated; Lim, Brandon [Energetics Incorporated; Lin, Zhenhong [ORNL

    2018-01-01

    The class 2b-3 truck market covers a wide range of commercial truck applications across a half-million vehicle sales annually. This report collected public information and stakeholder input to assess the opportunity for electrification in this market. Although class 2b-3 pickup truck and van bodies are very similar to personal light vehicles, their functional requirements are quite different due to the demands of the commercial market. These demands vary by application and often vary from day to day for a single application. Fleet customers purchase these vehicles to perform a particular job for their business and are concerned about the overall cost of doing that job. Therefore, the vehicles must meet the job requirements cost effectively. Customers also are sensitive to initial cost. Electrification offers the potential to reduce vehicle operating costs and possibly improve vehicle functionality. However, the current market for class 2b-3 electrified trucks is very small, and the trucks are costly. Increased production volumes are key to cost reductions and may be assisted by sharing components with larger or smaller truck classes. Expanding demand is also crucial and stakeholders identified several niche markets with duty cycles that are likely well-suited to electrified class 2b-3 trucks. To expand beyond these niches, class 2b-3 electric solutions must be robust, flexible, and adaptable in order to cover a wide range of vocations, applications, and duty cycles.

  8. New compounds from acid hydrolyzed products of the fruits of Momordica charantia L. and their inhibitory activity against protein tyrosine phosphatas 1B.

    Science.gov (United States)

    Zeng, Ke; He, Yan-Ni; Yang, Di; Cao, Jia-Qing; Xia, Xi-Chun; Zhang, Shi-Jun; Bi, Xiu-Li; Zhao, Yu-Qing

    2014-06-23

    Four new cucurbitane-type triterpene sapogenins, compounds 1-4, together with other eight known compounds were isolated from the acid-hydrolyzed fruits extract of Momordica charantia L. Their chemical structures were established by NMR, mass spectrometry and X-ray crystallography. Compounds 1-7 and 9-12 were evaluated for their inhibitory activities toward protein tyrosine phosphatase 1B (PTP1B), a tyrosine phosphatase that has been implicated as a key target for therapy against type II diabetes. Compounds 1, 2, 4, 7 and 9 were shown inhibitory activities of 77%, 62%, 62% 60% and 68% against PTP1B, respectively. All of these tested compounds were exhibited higher PTP1B inhibition activities than that of the Na3VO4, a known PTP1B inhibitor used as positive control in present study. Structure activity relationship (SAR) analysis indicated that the inhibition activity of PTP1B was associated with the presence and number of -OH groups. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  9. Impact of elevated CO2 and O3 concentrations on biogenic volatile organic compounds emissions from Ginkgo biloba.

    Science.gov (United States)

    Li, Dewen; Chen, Ying; Shi, Yi; He, Xingyuan; Chen, Xin

    2009-04-01

    In natural environment with ambient air, ginkgo trees emitted volatile organic compounds 0.18 microg g(-1) h(-1) in July, and 0.92 microg g(-1) h(-1) in September. Isoprene and limonene were the most abundant detected compounds. In September, alpha-pinene accounted for 22.5% of the total. Elevated CO(2) concentration in OTCs increased isoprene emission significantly in July (pemission was enhanced in July and decreased in September by elevated CO(2). Exposed to elevated O(3) increased the isoprene and monoterpenes emissions in July and September, and the total volatile organic compounds emission rates were 0.48 microg g(-1) h(-1) (in July) and 2.24 microg g(-1) h(-1) (in September), respectively. The combination of elevated CO(2) and O(3) did not have any effect on biogenic volatile organic compounds emissions, except increases of isoprene and Delta3-carene in September.

  10. Analysis of hydrogen, carbon, sulfur and volatile compounds in (U3Si2 - Al) nuclear fuel

    International Nuclear Information System (INIS)

    Moura, Sergio C.; Redigolo, Marcelo M.; Amaral, Priscila O.; Leao, Claudio; Oliveira, Glaucia A.C. de; Bustillos, Oscar V.

    2015-01-01

    Uranium silicide U 3 Si 2 is used as nuclear fuel in the research nuclear reactor IEA-R1 at IPEN/CNEN, Sao Paulo, Brazil. The U 3 Si 2 is dispersed in aluminum reaching high densities of uranium in the nucleus of the fuel, up to 4.8 gU cm -3 . This nuclear fuel must comply with a quality control, which includes analysis of hydrogen, carbon and sulfur for the U 3 Si 2 and volatile compound for the aluminum. Hydrogen, carbon and sulfur are analyzed by the method of Radio Frequency gas extraction combustion coupled with Infrared detector. Volatile compounds are analyzed by the method of heated gas extraction coupled with gravimetric measurement. These methods are recommended by the American Society for Testing Materials (ASTM) for nuclear materials. The average carbon and sulfur measurements are 30 μg g -1 and 3 μg g -1 , respectively, and 40 μg g -1 for volatile compounds. The hydrogen analyzer is a TCHEN 600 LECO, carbon and sulfur analyzer is a CS 244 LECO and the volatile compounds analyzer is a home-made apparatus that use a resistant furnace, a gas pipe measurement and a glove-box with controlled atmosphere where an analytical balance has been installed, this analyzer was made at IPEN laboratory. (author)

  11. Mixed alkali neodymium orthoborates: K_9Li_3Nd_3(BO_3)_7 and A_2LiNd(BO_3)_2 (A = Rb, Cs)

    International Nuclear Information System (INIS)

    Chen, Pengyun; Xia, Mingjun; Li, Rukang

    2016-01-01

    Crystals of mixed alkali neodymium orthoborates, K_9Li_3Nd_3(BO_3)_7 and A_2LiNd(BO_3)_2 (A = Rb, Cs) were obtained by spontaneous crystallization. K_9Li_3Nd_3(BO_3)_7 crystallizes in space group P2/c with cell parameters of a = 11.4524(7) Aa, b = 10.1266(6) Aa, c = 12.3116 (10) Aa, β = 122.0090(10) . In the structure, NdO_8 polyhedra share corners and connect with planer BO_3 groups to form infinite [Nd_3B_3O_2_1]_n chains. These chains are linked by additional BO_3 groups to produce a double layer of [Nd_6B_6O_3_8]_n blocks in the ac plane with K and Li ions filled into the cavities. A_2LiNd(BO_3)_2 (A = Rb, Cs) crystallizes in space group Pbcm, with cell parameters of a = 7.113(2) Aa, b = 9.691(3) Aa and c = 10.135(3) Aa for Rb_2LiNd(BO_3)_2, and a = 7.2113(3) Aa, b = 9.9621(4) Aa, and c = 10.3347(4) Aa for Cs_2LiNd(BO_3)_2. In the structure, NdO_8 polyhedra are corner-sharing with each other and further interlinked by BO_3 groups to comprise the infinite [Nd_4B_4O_2_4] sheets in the bc plane, with Rb/Cs and Li ions occupying the interlayered space. The compounds show effective near-IR emission and their associated lifetimes are obtained by fluorescence spectra. (Copyright copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. 3-Benzyl-6-bromo-2-(2-furyl-3H-imidazo[4,5-b]pyridine

    Directory of Open Access Journals (Sweden)

    Younès Ouzidan

    2010-07-01

    Full Text Available In the title molecule, C17H12BrN3O, the imidazopyridine ring system is almost coplanar with the furan ring [dihedral angle = 2.0 (3°]. The benzyl phenyl ring is oriented at dihedral angles of 85.2 (2 and 85.5 (1°, respectively, with respect to the furan ring and the imidazopyridine ring system. In the crystal, molecules are linked into chains propagating along the b axis by C—H...N hydrogen bonds. Adjacent chains are linked via short Br...Br contacts [3.493 (1 Å].

  13. Methanesulfonates of high-valent metals. Syntheses and structural features of MoO{sub 2}(CH{sub 3}SO{sub 3}){sub 2}, UO{sub 2}(CH{sub 3}SO{sub 3}){sub 2}, ReO{sub 3}(CH{sub 3}SO{sub 3}), VO(CH{sub 3}SO{sub 3}){sub 2}, and V{sub 2}O{sub 3}(CH{sub 3}SO{sub 3}){sub 4} and their thermal decomposition under N{sub 2} and O{sub 2} atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Betke, Ulf; Neuschulz, Kai; Wickleder, Mathias S. [Carl von Ossietzky University of Oldenburg, Institute of Pure and Applied Chemistry (Germany)

    2011-11-04

    Oxide methanesulfonates of Mo, U, Re, and V have been prepared by reaction of MoO{sub 3}, UO{sub 2}(CH{sub 3}COO){sub 2}.2 H{sub 2}O, Re{sub 2}O{sub 7}(H{sub 2}O){sub 2}, and V{sub 2}O{sub 5} with CH{sub 3}SO{sub 3}H or mixtures thereof with its anhydride. These compounds are the first examples of solvent-free oxide methanesulfonates of these elements. MoO{sub 2}(CH{sub 3}SO{sub 3}){sub 2} (Pbca, a=1487.05(4), b=752.55(2), c=1549.61(5) pm, V=1.73414(9) nm{sup 3}, Z=8) contains [MoO{sub 2}] moieties connected by [CH{sub 3}SO{sub 3}] ions to form layers parallel to (100). UO{sub 2}(CH{sub 3}SO{sub 3}){sub 2} (P2{sub 1}/c, a=1320.4(1), b=1014.41(6), c=1533.7(1) pm, β=112.80(1) {sup circle}, V=1.8937(3) nm{sup 3}, Z=8) consists of linear UO{sub 2}{sup 2+} ions coordinated by five [CH{sub 3}SO{sub 3}] ions, forming a layer structure. VO(CH{sub 3}SO{sub 3}){sub 2} (P2{sub 1}/c, a=1136.5(1), b=869.87(7), c=915.5(1) pm, β=113.66(1) {sup circle}, V=0.8290(2) nm{sup 3}, Z=4) contains [VO] units connected by methanesulfonate anions to form corrugated layers parallel to (100). In ReO{sub 3}(CH{sub 3}SO{sub 3}) (P anti 1, a=574.0(1), b=1279.6(3), c=1641.9(3) pm, α=102.08(2), β=96.11(2), γ=99.04(2) {sup circle}, V=1.1523(4) nm{sup 3}, Z=8) a chain structure exhibiting infinite O-[ReO{sub 2}]-O-[ReO{sub 2}]-O chains is formed. Each [ReO{sub 2}]-O-[ReO{sub 2}] unit is coordinated by two bidentate [CH{sub 3}SO{sub 3}] ions. V{sub 2}O{sub 3}(CH{sub 3}SO{sub 3}){sub 4} (I2/a, a=1645.2(3), b=583.1(1), c=1670.2(3) pm, β=102.58(3), V=1.5637(5) pm{sup 3}, Z=4) adopts a chain structure, too, but contains discrete [VO]-O-[VO] moieties, each coordinated by two bidentate [CH{sub 3}SO{sub 3}] ligands. Additional methanesulfonate ions connect the [V{sub 2}O{sub 3}] groups along [001]. Thermal decomposition of the compounds was monitored under N{sub 2} and O{sub 2} atmosphere by thermogravimetric/differential thermal analysis and XRD measurements. Under N{sub 2} the decomposition proceeds

  14. A novel synthesis of octahydropyrido[3,2-c]carbazole framework of aspidospermidine alkaloids and a combined computational, FT-IR, NMR, NBO, NLO, FMO, MEP study of the cis-4a-Ethyl-1-(2hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole

    Science.gov (United States)

    Uludağ, Nesimi; Serdaroğlu, Goncagul; Yinanc, Abdullah

    2018-06-01

    In this study, we performed a novel synthesis of the octahydropyrido[3,2-c]carbazole derivative 6 from 1 in five steps with a 34% overall yield. We also developed a unique compound 2 by a cyclization reaction from the cyanoethylation of compound 1, which is an intermediate step in the synthesis of Aspidospermidine. The parent compound of Aspidospermidine alkaloids, comprise a large family of diverse structures. As a result, we obtained octahydropyrido[3,2-c]carbazole (6)and the proposed method may be applicable to other alkaloids. All quantum chemical calculations of the cis-4a-Ethyl-1-(2-hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole have been performed with the DFT/B3LYP and HF methods by using the Gaussian 09W software package. The most stable conformer obtained from the Potential Energy Surface (PES) scan analysis at the B3LYP/6-31G** level of theory in the gas phase was used as the starting structure of the title compound to further computational analysis. The Natural Bond Orbital (NBO) and NLO analyses were performed to evaluate the intra-molecular interactions contributing to the molecular stability and to predict the optical properties of the title compound, respectively. Gauge-Independent Atomic Orbital (GIAO) approach was used to determine the 1H and 1C NMR chemical shifts of the title compound by subtracting the shielding constants of TMS at both methods. The calculated vibrational frequencies of the title compound were assigned by using the VEDA program and were scaled down by using the scaling factor 0.9668 for B3LYP/6-311++G(d, p) and 0.9050 for HF/6-311++G(d, p) to improve the calculated vibrational frequencies. The FMO (frontier molecular orbital) analysis was evaluated to predict the chemical and physical properties of the title compound and the HOMO, LUMO, and MEP diagrams were visualized by GaussView 4.1 program to present the reactive site of the title compound.

  15. Crystal structure of the new ternary indide CePt{sub 2}In{sub 2} and the isostructural compounds RPt{sub 2}In{sub 2} (R=La,Pr,Nd)

    Energy Technology Data Exchange (ETDEWEB)

    Zaremba, V.; Galadzhun, Y.; Kalychak, Y. [I. Franko Lviv State Univ. (Ukraine). Inorganic Chem. Dept.; Kaczorowski, D.; Stepien-Damm, J. [W. Trzebiatowski Institute of Low Temperature and Structural Research, Polish Academy of Sciences, Okolna Str. 2, 50-950, Wroclaw (Poland)

    2000-01-10

    The title compounds have been synthesized by arc melting of the elemental components and subsequent annealing at 870 K. The crystal structure of CePt{sub 2}In{sub 2} was determined from single-crystal X-ray data (R=0.0437 for 1439 F values and 62 variables). It represents a new structure type of intermetallic compounds: P2{sub 1}/m, mP20, a=10.189(6), b=4.477(4), c=10.226(6) A, {beta}=117.00(5) , V=416.1(1) A{sup 3}, Z=4. Isostructural compounds have been found also for La,Pr, and Nd. (orig.)

  16. On silvation and thermal transformations of B10H12(PPh3)2

    International Nuclear Information System (INIS)

    Il'inchik, E.A.; Dunaev, S.T.; Myakishev, K.G.; Asanov, I.P.

    1994-01-01

    It is shown, that exchange reaction between B 10 H 12 (SMe 2 ) 2 and triphenylphospohine is benzene leads to formation of B 10 H 12 (PPh 3 ) 2 xPh solvate during B 10 H 12 (PPh 3 ) 2 synthesis. B 10 H 12 (PPh 3 ) 2 x0.7CHCl 3 is prepared by recrystallization of the latest solvate from chloroform, B 10 H 12 (PPh 3 ) 2 - from acetone. The composition is fixed after vacuum drying (1.3 Pa; 60 deg). In all cases, prepared crystals are amorphous ones. Pyrolysis of B 10 H 12 (PPh 3 ) 2 at 250 deg is accompained by the loss of 4 hydrogen and 0.05 triphenylphosphine moles. Besides hydrogen, benzene and methane are determined in gaseous phase. Formation of boron carbide and phosphide in solid phase at 750 deg isn't observed

  17. Synthesis of (R)-5-(Di[2,3-3H2]propylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one-([3H]U-86170) and (R)-5-([2,3-3H2]propylamino)-5,6-dihydro-4H-imidazo(4,5,1-ij) quinolin-2(1H)-one ([3H]U-91356)

    International Nuclear Information System (INIS)

    Moon, M.W.; Hsi, R.S.P.

    1992-01-01

    (R)-5-(diallylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one (12b) was prepared in 9% overall yield from 3-aminoquinoline. Reaction of 12b in ethyl acetate with tritium gas in presence of a 5% platinum on carbon catalyst afforded a mixture of (R)-5-(di[2,3- 3 H 2 ]propylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]-quinolin-2(1H)-one ([ 3 H]U-86170, 69 Ci/mmol) and (R)-5-([2,3- 3 H 2 ]-propylamino)5,6-dihydro-4H-imidazo-[4,5,1-ij]quinolin-2(1H)-one ( [ 3 H]U-91356, 34 Ci/mmol) which was separated by preparative reverse-phase chromatography. U-86170 and U-91356 are potent dopamine D2 agonists. The labelled compounds are useful for drug disposition studies. [ 3 H]U-86170 is also useful as a dopamine D2 agonist radioligand for receptor binding studies. (author)

  18. Structure determinations for Ca3Ti2O7, Ca4Ti3O10, Ca3.6Sr0.4Ti3O10 and a refinement of Sr3Ti2O7

    International Nuclear Information System (INIS)

    Elcombe, M.M.; Kisi, E.H.; Hawkins, K.D.; White, T.J.; Goodman, P.; Matheson, S.

    1991-01-01

    The structures of the orthorhombic Ruddlesden-Popper (A n+1 B n X 3n+1 ) phases Ca 3 Ti 2 O 7 (n=2) refined from neutron powder diffraction data at λ=1.893 A. They consist of coherent intergrowths of perovskite (CaTiO 3 ) blocks, n TiO 6 octahedra thick, with single layers of CaO having a distorted NaCl configuration. TiO 6 octahedra are tilted and distorted in a very similar fashion to those in CaTiO 3 (n=∞). This fact was used to determine the space groups of the layered structures. Convergent-beam electron diffraction patterns are best matched by calculations in the above space groups which are thus confirmed. Octahedral tilt angles increase slightly in the sequence n=2, 3, ∞. Strontium addition reduces the octahedral tilt angles because of preferential substitution of Sr on the Ca sites within the perovskite blocks of Ca 4 Ti 3 O 10 . The algorithm used to produce starting models for structure refinements is thought to be generally applicable to Ruddlesden-Popper and possibly other layered perovskite structures. It furnishes the predictions: (a) all n-even compounds in the Ca n+1 Ti n O 3n+1 series will have space group Ccm2 1 , (b) all n-odd compounds in this series will have space group Pcab, (c) all A n+1 B n X 3n+1 series for which the n=∞ end member (ABX 3 ) is isostructural with CaTiO 3 will be isostructural with the compounds reported above (e.g. Ca n+1 Zr n O 3n+1 ). (orig./WL)

  19. Enthalpies of formation of selected Co{sub 2}YZ Heusler compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Ming, E-mail: myin1@hawk.iit.edu; Chen, Song; Nash, Philip

    2013-11-15

    Highlights: •Enthalpies of formation of selected Co{sub 2}YZ were measured by drop calorimeters. •Enthalpy decreases as the Z element approaches the top right corner of the periodic table. •For the Y element, enthalpy increases on increasing the number of d electrons. •Result of L2{sub 1} structured compounds agrees with first principles data. •Lattice parameters and related phase relationships were consistent with literature data. -- Abstract: Standard enthalpies of formation at 298 K of selected ternary Co{sub 2}-based Heusler compounds Co{sub 2}YZ (Y = Fe, Hf, Mn, Ti, V, Zr; Z = Al, Ga, In, Si, Ge, Sn) were measured by high temperature direct synthesis calorimetry. The measured enthalpies of formation (in kJ/mole of atoms) of the L2{sub 1} compounds are: Co{sub 2}FeGa (−25.8 ± 2.6); Co{sub 2}FeSi (−38.4 ± 2.2); Co{sub 2}FeGe (−11.6 ± 2.1); Co{sub 2}MnGa (−30.1 ± 2.3); Co{sub 2}MnSi (−42.4 ± 1.2); Co{sub 2}MnGe (−31.6 ± 3.0); Co{sub 2}MnSn (−15.6 ± 2.8); Co{sub 2}TiAl (−55.0 ± 3.7); Co{sub 2}TiGa (−54.2 ± 2.6); Co{sub 2}TiSi (−61.4 ± 1.7); Co{sub 2}TiGe (−59.3 ± 3.8); Co{sub 2}TiSn (−38.4 ± 2.0); Co{sub 2}VGa (−28.4 ± 1.1) and for the B2 compounds: Co{sub 2}FeAl (−22.5 ± 2.5), Co{sub 2}MnAl (−27.6 ± 2.7). Values are compared with those from first principles calculation when available and the extended semi-empirical model of Miedema. Trends in enthalpy of formation with element atomic number are discussed. Lattice parameters of the compounds with L2{sub 1} structure are determined by X-ray diffraction analysis.

  20. Exploration of R2XM2 (R=Sc, Y, Ti, Zr, Hf, rare earth; X=main group element; M=transition metal, Si, Ge): Structural Motifs, the novel Compound Gd2AlGe2 and Analysis of the U3Si2 and Zr3Al2 Structure Types

    Energy Technology Data Exchange (ETDEWEB)

    McWhorter, Sean William [Iowa State Univ., Ames, IA (United States)

    2006-01-01

    In the process of exploring and understanding the influence of crystal structure on the system of compounds with the composition Gd5(SixGe1-x)4 several new compounds were synthesized with different crystal structures, but similar structural features. In Gd5(SixGe1-x)4, the main feature of interest is the magnetocaloric effect (MCE), which allows the material to be useful in magnetic refrigeration applications. The MCE is based on the magnetic interactions of the Gd atoms in the crystal structure, which varies with x (the amount of Si in the compound). The crystal structure of Gd5(SixGe1-x)4 can be thought of as being formed from two 32434 nets of Gd atoms, with additional Gd atoms in the cubic voids and Si/Ge atoms in the trigonal prismatic voids. Attempts were made to substitute nonmagnetic atoms for magnetic Gd using In, Mg and Al. Gd2MgGe2 and Gd2InGe2 both possess the same 32434 nets of Gd atoms as Gd5(SixGe1-x)4, but these nets are connected differently, forming the Mo2FeB2 crystal structure. A search of the literature revealed that compounds with the composition R2XM2 (R=Sc, Y, Ti, Zr, Hf, rare earth; X=main group element; M=transition metal, Si, Ge) crystallize in one of four crystal structures: the Mo2FeB2, Zr3Al2, Mn2AlB2 and W2CoB2 crystal structures. These crystal structures are described, and the relationships between them are highlighted. Gd2AlGe2 forms an entirely new crystal structure, and the details of its synthesis and characterization are given. Electronic structure calculations are performed to understand the nature of bonding in this compound and how

  1. Inhibitory mechanism of chroman compound on LPS-induced nitric oxide production and nuclear factor-κB activation

    International Nuclear Information System (INIS)

    Kim, Byung Hak; Reddy, Alavala Matta; Lee, Kum-Ho; Chung, Eun Yong; Cho, Sung Min; Lee, Heesoon; Min, Kyung Rak; Kim, Youngsoo

    2004-01-01

    6-Hydroxy-7-methoxychroman-2-carboxylic acid phenylamide (KL-1156) is a novel chemically synthetic compound. In the present study, the chroman KL-1156 compound was found to inhibit lipopolysaccharide (LPS)-induced nitric oxide production in macrophages RAW 264.7. KL-1156 compound attenuated LPS-induced synthesis of both mRNA and protein of inducible nitric oxide synthase (iNOS), in parallel, and inhibited LPS-induced iNOS promoter activity, indicating that the chroman compound down-regulated iNOS expression at transcription level. As a mechanism of the anti-inflammatory action shown by KL-1156 compound, suppression of nuclear factor (NF)-κB has been documented. KL-1156 compound exhibited a dose-dependent inhibitory effect on LPS-induced NF-κB transcriptional activity in macrophages RAW 264.7. Furthermore, the compound inhibited LPS-induced nuclear translocation of NF-κB p65 and DNA binding activity of NF-κB complex, in parallel, but did not affect IκBα degradation. Taken together, this study demonstrated that chroman KL-1156 compound interfered with nuclear translocation step of NF-κB p65, which was attributable to its anti-inflammatory action

  2. Amino methylation of 2-R-6-R_1-imidazo-[2.1-B]-1.3.4-thiadiazole

    International Nuclear Information System (INIS)

    Saidov, D.K.; Rakhmonov, R.O.; Khodzhiboev, Yu.; Kukaniev, M.A.; Bandaev, S.

    2015-01-01

    Present article is devoted to amino methylation of 2-R-6-R_1-imidazo-[2.1-B]-1.3.4-thiadiazole. The reaction of new modifications of derivatives of imidazo-[2.1-B]-1.3.4-thiadiazoles-2-bromine-6-p-bromophenyl and 2-alkyl alkylene sulfonyl-6-phenyl imidazo--[2.1-B]-1.3.4-thiadiazole on Mannich with secondary and heterocyclic amines was studied.

  3. Atomistic simulation of radiation-induced amorphization of the B2 ordered intermetallic compound NiTi

    International Nuclear Information System (INIS)

    Sabochick, M.J.

    1990-12-01

    Amorphization of the B2 intermetallic compound NiTi under electron irradiation has been investigated using molecular dynamics. The effect of irradiation was simulated using two processes: (1) Ni and Ti atoms were exchanged, resulting in chemical disorder, and (2) Frenkel pairs were introduced, leading to the formation of stable point defects and also chemical disorder upon mutual recombination of interstitials and vacancies. After ∼0.4 exchanges per atom, the first process resulted in an energy increase of approximately 0.11 eV/atom and a volume increase of 1.91%. On the other hand, after introducing ∼0.5 Frenkel pairs per atom, the second process led to smaller increases of 0.092 eV/atom in energy and 1.43% in volume. The calculated radial distribution functions (RDFs) were essentially identical to each other and to the calculated RDF of a quenched liquid. The structure factor, however, showed that long-range order was still present after atom exchanges, while the introduction of Frenkel pairs resulted in the loss of long-range order. It was concluded that point defects are necessary for amorphization to occur in NiTi, although chemical disorder alone is capable of storing enough energy to make the transition possible. 18 refs., 3 figs

  4. Neutron shielding characteristics of nano-B2O3 dispersed Poly Vinyl Alcohol

    International Nuclear Information System (INIS)

    Kim, Jae Woo; Uhm, Young Rang; Lee, Min Ku; Lee, Hee Min; Rhee, Chang Kyu

    2008-01-01

    Neutron is sometimes beneficiary to human beings while they are unwanted for most cases same as the other radiations such as gamma, beta, and alpha, etc. do. Shielding for neutrons therefore is extremely important to keep the radiation environment safe. Especially, it is critical to absorb (or shield) neutrons generated from the spent fuel in a container/storage, nuclear reactor, and cyclotron, etc. In this regard, light materials containing neutron absorbers such as borated-polymers are very useful to shield neutrons in those radiation environments. This investigation is focused on the development of borated polymer-based materials whose neutron shielding efficiency is greatly enhanced by using nano sized boron compounds. Boron is well known as a thermal neutron absorber due to its large thermal neutron absorption cross-section (σ th = 760 b, b = 10 -2 - 4 cm 2 ). Although absorption of neutrons in the medium is mainly dependent on the boron atomic weight concentration, we firstly observed the size of boron particles also has an important role in neutron shielding. Mean free path of neutrons colliding with the smaller particles dispersed in the medium might be decreased when it is compared to the larger particles at the same atomic weight concentration. This means that the neutron shielding efficiency of a polymer mixed with the smaller boron compounds is higher than that of a polymer mixed with the larger boron compounds at the same atomic weight boron concentration

  5. Group 1B organometallic chemistry XXIX. Synthetic and structural aspects of polynuclear arylcopperlithium compounds Ar4Cu2Li2 ('arylcuprates') and interaggregate exchange phenomena in Ar4Cu4/Ar4Li4/Ar4Cu2Li2 systems

    NARCIS (Netherlands)

    Koten, G. van; Noltes, J.G.

    1979-01-01

    The thermally stable arylmetal-IB-lithium compounds (2-Me{2}NCHZC{6}H{4}){4}M{2}Li{2} (M = Cu, Ag or Au; Z = H or Me) and (2-Me{2}NC{6}H{4}){4}M{2}Li{2} have been prepared by a 21 molar reaction of the aryllithium compounds with the corresponding metal-IB halide (Cu or Ag) or metal-lB halide

  6. Standard enthalpies of formation of selected Ru{sub 2}YZ Heusler compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Ming, E-mail: myin1@hawk.iit.edu; Nash, Philip

    2015-06-15

    Highlights: • Standard enthalpies of formation of Ru{sub 2}YZ were measured using a drop calorimeter. • Result of L2{sub 1} structured compounds agrees with first principles data. • Lattice parameters and related phase relationships were consistent with literature data. • Ru{sub 2}HfSn, Ru{sub 2}TiSn, Ru{sub 2}VGa, Ru{sub 2}VSi, Ru{sub 2}VSn of L2{sub 1} structure were reported for the first time. - Abstract: The standard enthalpies of formation of selected ternary Ru-based Heusler compounds Ru{sub 2}YZ (Y = Fe, Hf, Mn, Ti, V; Z = Al, Ga, In, Si, Ge, Sn) were measured using high temperature direct reaction calorimetry. The measured enthalpies of formation (in kJ/mole of atoms) of the Heusler compounds are, Ru{sub 2}FeGe (−19.7 ± 3.3); Ru{sub 2}HfSn (−24.9 ± 3.6); Ru{sub 2}MnSi (−46.0 ± 2.6); Ru{sub 2}MnGe (−29.7 ± 1.0); Ru{sub 2}MnSn (−20.6 ± 2.4); Ru{sub 2}TiSi (−94.9 ± 4.0); Ru{sub 2}TiGe (−79.1 ± 3.2); Ru{sub 2}TiSn (−60.6 ± 1.8); Ru{sub 2}VSi (−55.9 ± 1.7);for the B2-structured compounds, Ru{sub 2}FeSi (−28.5 ± 0.8); Ru{sub 2}HfAl (−70.8 ± 1.9); Ru{sub 2}MnAl (−32.3 ± 1.9); Ru{sub 2}MnGa (−25.3 ± 3.0); Ru{sub 2}TiAl (−62.7 ± 3.5); Ru{sub 2}VAl (−30.9 ± 1.6); Ru{sub 2}ZrAl (−64.5 ± 1.5). Values were compared with those from published first principles calculations and the OQMD (Open Quantum Materials Database). Lattice parameters of these compounds were determined using X-ray diffraction analysis (XRD). Microstructures were identified using scanning electron microscopy (SEM) and Energy Dispersive Spectroscopy (EDS)

  7. Crystal structure of 2-[(3aS,6R-3,3,6-trimethyl-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]thiazol-4(5H-one

    Directory of Open Access Journals (Sweden)

    Abdellah N'ait Ousidi

    2016-03-01

    Full Text Available The title compound, C13H19N3OS, is a new thiazolidin-4-one derivative prepared and isolated as the pure (3aS,6R-diastereisomer from (R-thiosemicarbazone pulegone. It crystallized with two independent molecules (A and B in the asymmetric unit. The compound is composed of a hexhydroindazole ring system (viz. a five-membered dihydropyrazole ring fused to a cyclohexyl ring with a thiazole-4-one ring system attached to one of the pyrazole N atoms (at position 2. The overall geometry of the two molecules differs slightly, with the mean planes of the pyrazole and thiazole rings being inclined to one another by 10.4 (1° in molecule A and 0.9 (1° in molecule B. In the crystal, the A and B molecules are linked via C—H...O hydrogen bonds, forming slabs parallel to the ab plane. There are C—H...π interactions present within the layers, and between the layers, so forming a three-dimensional structure.

  8. Production and characterization of compounds based on MgB4O7 for application in dosimetry

    International Nuclear Information System (INIS)

    Souza, Luiza Freire de

    2016-01-01

    Many materials with luminescent properties are used for ionizing radiation dosimetry through the thermoluminescence (TL) and optically stimulated luminescence (OSL) techniques. Detectors based on lithium fluoride (LiF), calcium sulphate (CaSO 4 ) and aluminum oxide (Al 2 O 3 ), doped or codoped with various elements, are the TL or OSL commercial dosimeters most widely used currently. However, several researches are focused to the development of new TL /OSL materials in intention to enhance the dosimetric properties, in view that no TL/OSL dosimeter has all the ideal characteristics for monitoring the radiation. In this context, magnesium tetraborate (MgB 4 O 7 ), which has been presented in the literature as a material for dosimetry TL, was investigated in this work. As there are no reports on the structural characterization of this material or regarding to its applicability on OSL dosimetry, the proposal of the present work was to develop compounds based on MgB 4 O 7 , with different doping, by solid state synthesis. It was made the structural, optical, TL and OSL characterization of the compound to verify it feasibility for application on radiation dosimetry. Initially, it was determined the calcination temperature and time for MgB 4 O 7 formation, with the use of thermal analyses and x ray diffraction. The ideal calcination was found at 900 °C for 7 hours. It were produced , in powder form, the compounds: MgB 4 O 7 , MgB 4 O 7 :Dy, MgB 4 O 7 :Dy,Li, MgB 4 O 7 :Ce, MgB 4 O 7 :Ce,Li, MgB 4 O 7 :Nd and MgB 4 O 7 :Nd,Li. For TL and OSL analyses it were produced pellets sintering at 950 °C for 2 hours. The radioluminescence (RL) analyses of MgB 4 O 7 :Dy and MgB 4 O 7 :Dy,Li shows wavelength emissions at 490, 590, 670 and 760 nm. For MgB 4 O 7 :Ce and MgB 4 O 7 :Ce,Li RL was observed wide emission band in the ultraviolet region. For the MgB 4 O 7 :Nd and MgB 4 O 7 :Nd,Li RL were not observed emission from the ultraviolet to infrared. With the results obtained from

  9. Assessment of locomotion behavior in adult Zebrafish after acute exposure to different pharmacological reference compounds

    Directory of Open Access Journals (Sweden)

    Pankaj Gupta

    2014-01-01

    Full Text Available Objectives: The objective of the present study was to assess locomotor behavior of adult zebrafish after acute exposure to different pharmacological reference compounds. Materials and Methods: Adult zebrafish of 4-5-months-old were exposed to different concentrations of known reference compounds for 15 min. The test was conducted separately for each drug concentration as well as control. Locomotor activity parameters viz. distance travelled, speed, total mobile time, and total immobile time were recorded for each animal during the exposure period. Results: Out of 11 compounds tested, nine compounds showed decrease in locomotor behavior with significant changes in distance travelled, speed, total mobile time, and total immobile time. Caffeine exhibited biphasic response in locomotion behavior, while scopolamine failed to induce any significant changes. Conclusion: In view of the above findings, these results suggested that exposure of adult zebrafish with different known compounds produce the expected changes in the locomotion behavior; therefore, adult zebrafish can be used an alternative approach for the assessment of new chemical entities for their effect on locomotor behavior.

  10. B2B Integration in Global Supply Chains

    DEFF Research Database (Denmark)

    Schubert, Petra; Legner, Christine

    2011-01-01

    The competitiveness of businesses is increasingly dependent on their electronic networks with customers, suppliers, and partners. While the strategic and operational impact of external integration and IOS adoption has been extensively studied, much less attention has been paid to the organizational...... and technical design of electronic relationships. The objective of our longitudinal research project is the development of a framework for understanding and explaining B2B integration. Drawing on existing literature and empirical cases we present a reference model (a classification scheme for B2B Integration...

  11. NMR study of Gd2(Co1-xFex)14B compounds

    International Nuclear Information System (INIS)

    Hayashi, M.; Myojin, T.; Kasamatsu, Y.; Imaeda, Y.; Ushida, T.; Tsujimura, A.; Hihara, T.

    1992-01-01

    59 Co NMR measurements in Gd 2 (Co 1-x Fe x ) 14 B have been carried out at 4.2 K. The resonance line corresponding to each site of the Co atoms shifts gradually to a higher frequency region as the value of x increases, and when the value exceeds 0.3 the resonance line seems to be disturbed. (orig.)

  12. New 1-hydroxy-1,1-bisphosphonates derived from 1H-pyrazolo[3,4-b]pyridine: synthesis and characterization

    Energy Technology Data Exchange (ETDEWEB)

    Teixeira, Fatima C.; Lucas, Carla; Curto, M. Joao M., E-mail: fatima.teixeira@lneg.pt [Laboratorio Nacional de Energia e Geologia, Lisboa (Portugal); Neves, M. [Instituto Superior Tecnico, Instituto Tecnologico e Nuclear (IST/ITN), Campus Tecnologico e Nuclear, Universidade Tecnica de Lisboa, Sacavem (Portugal); Duarte, M. Teresa; Andre, Vania; Teixeira, Antonio P.S. [Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade Tecnica de Lisboa (Portugal)

    2013-07-15

    A number of 1H-pyrazolo[3,4-b]pyridine derivatives, starting from 2-chloro-3-formyl pyridine, was synthesized to obtain new 1-hydroxybisphosphonates, a class of compounds with potential biological interest. Spectroscopic data were used to characterize all compounds and to identify N-1 and N-2 regioisomers, and mono- and bisphosphonates derivatives. X-ray diffractometry studies of compound 7a confirmed the proposed structure. (author)

  13. The Influence of Compound Shougong Powder on JAK2-STAT3 Signaling Pathway in Mice with Lewis Lung Cancer

    Directory of Open Access Journals (Sweden)

    SHEN Di

    2014-12-01

    Full Text Available Objective: To observe the influence of Compound Shougong Powder on JAK2-STAT3 signaling pathway in mice with Lewis lung cancer. Methods: Fifty C57BL/6J mice were inoculated with Lewis lung cancer cell line according to the conventional method, 40 mice bearing cancer successfully were selected 6 d later and randomly divided into 5groups, namely negative control group, cis-platinum group, high-dose Compound Shougong Powder group, middle-dose Compound Shougong Powder group and low-dose Compound Shougong Powder group, 8 mice in each group. Negative control group was drenched with normal saline (NS. Compound Shougong Powder groups were drenched with Compound Shougong Powder, 4 mg/kg for high-dose group, 2 mg/kg for middle-dose group, 1 mg/kg for low-dose group, once per day for 14 d; cis-platinum group was orally administrated 4 mg/kg/w, intraperitoneal injection of 0.1 mL for each, once per week for 2 weeks. Mice’s responses to the treatment, activity levels, mental states and so on during the treatment were observed, tumor inhibition rate was calculated, pathomorphological changes of tumor tissues were observed under light microscope after HE staining, and the expression levels of JAK2 and STAT3 proteins were detected by Western Blot. Results: After drug administration, smooth, glossy body hair and good spirit were observed in cisplatin group and high-dose Compound Shougong Powder group; glossier body hair and less activity level in middle- and low- dose Compound Shougong Powder group, and great toxic and side effects, reduced activity level and weary spirit in negative control group. The tumor inhibition rate of cisplatin group, high-, middle- and low-dose Compound Shougong Powder group and negative control group was 57.69%, 53.53%, 48.40%, 38.46% and 38.46%, respectively. The expression levels of JAK2 and STAT3 proteins in drug groups showed decreases to different degrees, and the decreases of JAK2 were more significant. Conclusion: Compound

  14. CeNi{sub 3}-type rare earth compounds: crystal structure of R{sub 3}Co{sub 7}Al{sub 2} (R=Y, Gd–Tm) and magnetic properties of {Gd–Er}{sub 3}Co{sub 7}Al{sub 2}, {Tb, Dy}{sub 3}Ni{sub 8}Si and Dy{sub 3}Co{sub 7.68}Si{sub 1.32}

    Energy Technology Data Exchange (ETDEWEB)

    Morozkin, A.V., E-mail: morozkin@tech.chem.msu.ru [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-1, Moscow 119991 (Russian Federation); Yapaskurt, V.O. [Department of Petrology, Geological Faculty Moscow State University, Leninskie Gory, Moscow 119991 (Russian Federation); Nirmala, R. [Indian Institute of Technology Madras, Chennai 600 036 (India); Quezado, S.; Malik, S.K. [Departamento de Física Teórica e Experimental, Universidade Federal do Rio Grande do Norte, Natal 59082-970 (Brazil)

    2017-03-15

    The crystal structure of new CeNi{sub 3}-type {Y, Gd–Tm}{sub 3}Co{sub 7}Al{sub 2} (P63/mmc. N 194, hP24) compounds has been established using powder X-ray diffraction studies. The magnetism of Tb{sub 3}Ni{sub 8}Si and Dy{sub 3}Ni{sub 8}Si is dominated by rare earth sublattice and the magnetic properties of R{sub 3}Co{sub 7}Al{sub 2} (R =Gd–Er) and Dy{sub 3}Co{sub 7.68}Si{sub 1.32} are determined by both rare earth and cobalt sublattices. Magnetization data indicate ferromagnetic ordering of {Tb, Dy}{sub 3}Ni{sub 8}Si at 32 K and 21 K, respectively. Gd{sub 3}Co{sub 7}Al{sub 2} and Tb{sub 3}Co{sub 7}Al{sub 2} exhibit ferromagnetic ordering at 309 K and 209 K, respectively, whereas Dy{sub 3}Co{sub 7}Al{sub 2}, Ho{sub 3}Co{sub 7}Al{sub 2}, Er{sub 3}Co{sub 7}Al{sub 2} and Dy{sub 3}Co{sub 7.68}Si{sub 1.32} show a field dependent ferromagnetic-like ordering at 166 K, 124 K, 84 K and 226 K, respectively followed by a low temperature transition at 34 K for Dy{sub 3}Co{sub 7}Al{sub 2}, 18 K for Ho{sub 3}Co{sub 7}Al{sub 2}, 56 K for Er{sub 3}Co{sub 7}Al{sub 2}, 155 K and 42 K for Dy{sub 3}Co{sub 7.68}Si{sub 1.32}. Among these compounds, Dy{sub 3}Ni{sub 8}Si shows largest magnetocaloric effect (isothermal magnetic entropy change) of −11.6 J/kg·K at 18 K in field change of 50 kOe, whereas Tb{sub 3}Co{sub 7}Al{sub 2}, Dy{sub 3}Co{sub 7}Al{sub 2} and Dy{sub 3}Co{sub 7.68}Si{sub 1.32} exhibit best permanent magnet properties in the temperature range of 2–5 K with remanent magnetization of 11.95 μ{sub B}/fu, 12.86 μ{sub B}/fu and 14.4 μ{sub B}/fu, respectively and coercive field of 3.0 kOe, 1.9 kOe and 4.4 kOe, respectively. - Highlights: • {Y, Gd–Tm}{sub 3}Co{sub 7}Al{sub 2} compounds crystallize in the CeNi{sub 3}-type structure. • {Gd-Er}{sub 3}Co{sub 7}Al{sub 2} show ferrimagnetic ordering at 309 K, 209 K, 166 K, 124 K and 84 K. • Dy{sub 3}Co{sub 7.68}Si{sub 1.32} exhibits magnetic transitions at 226 K, 155 K and 42 K. • {Tb-Er}{sub 3}Co{sub 7}Al{sub 2

  15. Synthesis and biological evaluation of 3,6-dialkylsubstituted-[1,2,4 ...

    Indian Academy of Sciences (India)

    VIJAYENDAR VENEPALLY

    2018-02-16

    Feb 16, 2018 ... A series of 3,6-dialkyl-[1,2,4] triazolo[3,4-b][1,3,4]thiadiazole (10) analogues were ... Cytotoxicity data revealed that most of the tested compounds revealed cytotoxic ...... jary B 2003 Synthesis characterization and anticancer.

  16. Rate constant for the reaction of OH with CH3CCl2F (HCFC-141b) determined by relative rate measurements with CH4 and CH3CCl3

    Science.gov (United States)

    Huder, Karin; Demore, William B.

    1993-01-01

    Determination of accurate rate constants for OH abstraction is of great importance for the calculation of lifetimes for HCFCs and their impact on the atmosphere. For HCFC-141b there has been some disagreement in the literature for absolute measurements of this rate constant. In the present work rate constant ratios for HCFC-141b were measured at atmospheric pressure in the temperature range of 298-358 K, with CH4 and CH3CCl3 as reference gases. Ozone was photolyzed at 254 nm in the presence of water vapor to produce OH radicals. Relative depletions of 141b and the reference gases were measured by FTIR. Arrhenius expressions for 141b were derived from each reference gas and found to be in good agreement with each other. The combined expression for HCFC-141b which we recommend is 1.4 x 10 exp -12 exp(-1630/T) with k at 298 K being 5.9 x 10 exp -15 cu cm/molec-s. This value is in excellent agreement with the JPL 92-20 recommendation.

  17. Structure and crystallization kinetics of Bi{sub 2}O{sub 3}-B{sub 2}O{sub 3} glasses

    Energy Technology Data Exchange (ETDEWEB)

    Cheng Yin [College of Materials Science and Engineering, Hunan University, Changsha, Hunan 410082 (China); Xiao Hanning [College of Materials Science and Engineering, Hunan University, Changsha, Hunan 410082 (China)]. E-mail: zjbcy@126.com; Guo Wenming [College of Materials Science and Engineering, Hunan University, Changsha, Hunan 410082 (China); Guo Weiming [College of Materials Science and Engineering, Hunan University, Changsha, Hunan 410082 (China)

    2006-05-15

    The experimental IR (infrared spectra) and differential scanning calorimetry (DSC) curves of Bi{sub 2}O{sub 3}-B{sub 2}O{sub 3} glasses, containing 30-60 mol% Bi{sub 2}O{sub 3}, have been investigated in the article. The composition dependence of IR absorption suggests that addition of Bi{sub 2}O{sub 3} results in a change in the short-range order structure of the borate matrix. The increase of Bi{sub 2}O{sub 3} content causes a progressive conversion of [BO{sub 3}] to [BO{sub 4}] units. Bi{sub 2}O{sub 3}, in the form of [BiO{sub 6}] octahedral units, plays the role of glass former. The crystallization kinetics of Bi{sub 2}O{sub 3}-B{sub 2}O{sub 3} glasses were described by thermal stability indexes (k {sub gl}, {delta}T), activation energy (E) for crystallization and numerical factors(n, m) depending on the nucleation process and growth morphology, which were calculated by Satava method and the modified Ozawa-Chen method. When Bi{sub 2}O{sub 3} {<=} 45 mol%, the increase of Bi{sub 2}O{sub 3} tends to improve the thermal stabilities of the glasses. In this case, k {sub gl} may be more suitable for estimating the glass thermal stability in above composition range than {delta}T. A further increase of Bi{sub 2}O{sub 3} content will increase the crystallization trends of investigated glasses. Two possible kinds of growth mechanisms were involved in Bi{sub 2}O{sub 3}-B{sub 2}O{sub 3} glasses: one-dimensional growth and two-dimensional growth. Moreover, structures of crystallized glasses were observed by X-ray diffraction (XRD). BiBO{sub 3} crystal with special non-linear optical properties can be obtained when Bi{sub 2}O{sub 3} {>=} 50 mol%.

  18. Phase equilibria in the Zr-Si-B ternary system (Zr-Si-ZrB{sub 2} region) at 1 173 K

    Energy Technology Data Exchange (ETDEWEB)

    Han, Feng; Luo, Hao [Guangxi Univ., Nanning (China). College of Materials Science and Engineering; Guangxi Univ., Nanning (China). Guangxi Key Lab. of Processing for Non-ferrous Metal and Featured Materials; Zhan, Yongzhong [Guangxi Univ., Nanning (China). College of Materials Science and Engineering; Guangxi Univ., Nanning (China). Guangxi Key Lab. of Processing for Non-ferrous Metal and Featured Materials; Guangxi Univ., Nanning (China). Center of Ecological Collaborative Innovation for Aluminum Industry

    2017-10-15

    The isothermal section of the Zr-Si-B ternary system (Zr-Si-ZrB{sub 2} region) at 1 173 K has been experimentally determined. All equilibrated alloys were characterized via X-ray powder diffraction and scanning electron microscopy equipped with energy-dispersive X-ray analysis. A ternary phase Zr{sub 5}(Si{sub 0.86}B{sub 0.14}){sub 3} was found at 1 173 K. The experimental results show that the isothermal section consists of 11 single-phase regions, 26 two-phase regions and 13 three-phase regions. The existence of eight compounds, i.e. ZrSi{sub 2}, ZrSi, Zr{sub 5}Si{sub 4}, Zr{sub 3}Si{sub 2}, Zr{sub 2}Si, ZrB, ZrB{sub 2} and Zr{sub 5}(Si{sub 0.86}B{sub 0.14}){sub 3} in this system has been confirmed in the Zr-Si-ZrB{sub 2} region at 1 173 K.

  19. Comparative study of the core level photoemission of the ZrB{sub 2} and ZrB{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Huerta, L. [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, 04510 Mexico D.F. (Mexico); Duran, A. [Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, Apartado Postal 2681, Ensenada, Baja California 22800 (Mexico); Falconi, R. [Division Academica de Ciencias Basicas, Universidad Juarez Autonoma de Tabasco, Cunduacan, Tabasco, CP 86690, AP 24 (Mexico); Flores, M. [Departamento de Ingenieria de Proyectos, CUCEI, Universidad de Guadalajara, AP 307, Zapopan Jal 45101 (Mexico); Escamilla, R., E-mail: rauleg@servidor.unam.m [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, 04510 Mexico D.F. (Mexico)

    2010-05-01

    X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) were used to investigate the binding energies and valence band for ZrB{sub 2} and ZrB{sub 12}. The Zr 3d and B 1s core levels were identified. The Zr 3d core level shows a spin-orbit split 3d{sub 5/2} and 3d{sub 3/2} while that for B 1s core level exhibited a single symmetric peak, these being typical of zirconium and boride signals. Comparing the Zr 3d and B 1s core levels with metallic Zr, B{sub 2}O{sub 3} and ZrO{sub 2} reference materials only a negative chemical shift for Zr 3d associated to ZrB{sub 2} was observed, which suggests that the charge transfer model based on the concept of electronegativity was not applicable to explain the superconductivity in the ZrB{sub 12} sample. The measured valence band using UPS is consistent with the band-structure calculations indicating a higher density of states (DOS) at E{sub F} for ZrB{sub 12} respect to ZrB{sub 2}. Finally, we found that the weak mixed B-p and Zr-d states for ZrB{sub 12} is crucial for the superconductivity due to the state population increased the DOS at the E{sub F}.

  20. Investigation of the magnetic structure of KFeCl3, KFeBr3, Rb2MnCl4, and Rb3Mn2Cl7 compounds with magnetic correlations in one and two dimensions

    International Nuclear Information System (INIS)

    Gurewitz, E.

    1976-12-01

    The crystallographic structure of KFeCl 3 and KFeBr 3 consists of (FeCl) - octahedra packed in isolated zigzagging chains. These compounds order antiferromagnetically at Tsub(N) approximately 16 deg K and Tsub(N) approximately 9.5 deg K, respectively. Below Tsub(N) the Fe 2+ magnetic moments within a chain are ferromagnetically coupled, parallel to the chain axis, while the chains are coupled antiferromagnetically. In the temperatures Tsub(N) 3 has magnetic correlations within the chains only, whereas the correlations between the chains are negligible. Moessbauer effect measurements at these temperatures show a distinct hyperfine magnetic splitting, characteristic of relaxation phenomena. Cs 2 MnCl 4 , Rb 2 MnCl 4 and Rb 3 Mn 2 Cl 7 belong to the Asub(n+1)Bsub(n)Xsub(3n+1) family of compounds, with the Dsub(4h)sup(17) space group. These compounds order antiferromagnetically at Tsub(N) approximately 55 deg K for Cs 2 MnCl 4 and Rb 2 MnCl 4 , and Tsub(N) approximately 64.5 deg K for Rb 3 Mn 2 Cl 7 . Below Tsub(N) each Mn 2+ moment is along the c-axis and is coupled antiferromagnetically to the moments of its nearest neighbours (nn). These compounds behave like a two-dimensional antiferromagnet at T >= Tsub(N). Neutron scans of the reciprocal space exhibit rods of reflections along c vectorsup(*). The negligible interactions between next nn sets of MnCl 2 layers, a distance c vector apart, yield both in Rb 2 MnCl 4 and in Rb 3 Mn 2 Cl 7 , two distinctive magnetic structures (polytypes) below Tsub(N). (author)

  1. 3D-QSAR studies on CCR2B receptor antagonists: Insight into the structural requirements of (R-3-aminopyrrolidine series of molecules based on CoMFA/CoMSIA models

    Directory of Open Access Journals (Sweden)

    Swetha Gade

    2012-01-01

    Full Text Available Objective: Monocyte chemo attractant protein-1 (MCP-1 is a member of the CC-chemokine family and it selectively recruits leukocytes from the circulation to the site of inflammation through binding with the chemotactic cytokine receptor 2B (CCR2B. The recruitment and activation of selected populations of leukocytes is a key feature in a variety of inflammatory conditions. Thus MCP-1 receptor antagonist represents an attractive target for drug discovery. To understand the structural requirements that will lead to enhanced inhibitory potencies, we have carried out 3D-QSAR (quantitative structure-activity relationship studies on (R-3-aminopyrrolidine series of molecules as CCR2B receptor antagonists. Materials and Methods: Comparative molecular field analysis (CoMFA and comparative molecular similarity indices analysis (CoMSIA were performed on a series of (R-3-aminopyrrolidine derivatives as antagonists of CCR2B receptor with Sybyl 6.7v. Results: We have derived statistically significant model from 37 molecules and validated it against an external test set of 13 compounds. The CoMFA model yielded a leave one out r 2 (r 2 loo of 0.847, non-cross-validated r 2 (r 2 ncv of 0.977, F value of 267.930, and bootstrapped r 2 (r 2 bs of 0.988. We have derived the standard error of prediction value of 0.367, standard error of estimate 0.141, and a reliable external predictivity, with a predictive r 2 (r 2 pred of 0.673. While the CoMSIA model yielded an r 2 loo of 0.719, r 2 ncv of 0.964,F value of 135.666, r 2 bs of 0.975, standard error of prediction of 0.512, standard error of estimate of 0.180, and an external predictivity with an r 2 pred of 0.611. These validation tests not only revealed the robustness of the models but also demonstrated that for our models r 2 pred, based on the mean activity of test set compounds can accurately estimate external predictivity. Conclusion: The QSAR model gave satisfactory statistical results in terms of q 2 and r 2

  2. Phase relations in the pseudobinary systems RAO3-R2Ti2O7 (R: rare earth element and Y, A: Fe, Ga, Al, Cr and Mn) and syntheses of new compounds R(A1-xTix)O3+x/2 (2/3≤x≤3/4) at elevated temperatures in air

    Science.gov (United States)

    Brown, Francisco; Jacobo-Herrera, Ivan; Alvarez-Montaño, Victor; Kimizuka, Noboru; Kurashina, Keiji; Michiue, Yuichi; Matsuo, Yoji; Mori, Shigeo; Ikeda, Naoshi; Medrano, Felipe

    2017-07-01

    Phase relations in the pseudo-binary systems RFeO3-R2Ti2O7 (R: Lu, Ho and Dy), RGaO3-R2Ti2O7 (R: Lu and Er), LuAlO3-Lu2Ti2O7 and RAO3-R2Ti2O7 (R: Lu and Yb. A: Cr and Mn) at elevated temperatures in air were determined by means of a classic quenching method. There exist Lu(Fe1-xTix)O3+x/2, R(Ga1-xTix)O3+x/2 (R: Lu and Er) and Lu(Al1-xTix)O3+x/2 (2/3≤ x≤3/4) having the Yb(Fe1-xTix)O3+x/2-type of crystal structure (x=0.72, space group: R3m, a(Å)=17.9773 and c(Å)=16.978 as a hexagonal setting) in these pseudo binary systems. Eighteen compounds R(A1-xTix)O3+x/2 (R: Lu-Sm and Y, A: Fe, Ga and Al) were newly synthesized and their lattice constants as a hexagonal setting were measured by means of the X-ray powder diffraction method. The R occupies the octahedral site and both A and Ti does the trigonalbipyramidal one in these compounds. Relation between lattice constants for the rhombic R(A1-xTix)O3+x/2 and the monoclinic In(A1-xTix)O3+x/2 are as follows, ah≈5 x bm, ch≈3 x cm x sin β and am=31/2 x bm, where ah and ch are the lattice constants as a hexagonal setting for R(A1-xTix)O3+x/2 and am, bm, cm and β are those of the monoclinic In(A1-xTix)O3+x/2. Crystal structural relationships among α-InGaO3 (hexagonal, high pressure form, space group: P63/mmc), InGaO3 (rhombic, hypothetical), (RAO3)n(BO)m and RAO3(ZnO)m (R: Lu-Ho, Y and In, A: Fe, Ga, and Al, B: divalent cation element, m, n: natural number), the orthorhombic-and monoclinic In(A1-xTix)O3+x/2 (A: Fe, Ga, Al, Cr and Mn) and the hexagonal-and rhombic R(A1-xTix)O3+x/2 (R: Lu-Sm and Y, A: Fe, Ga and Al) are schematically presented. We concluded that the crystal structures of both the α-InGaO3 (high pressure form, hexagonal, space group: P63/mmc) and the hypothetical InGaO3 (rhombic) are the key structures for constructing the crystal structures of these compounds having the cations with CN=5.

  3. Reversal of the sign of giant magnetoresistance upon boron filling in RPd{sub 3} compounds (R=Tb,Er)

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Abhishek [S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata-700098 (India); Mazumdar, Chandan; Ranganathan, R, E-mail: abhishek.phy@gmail.co, E-mail: chandan.mazumar@saha.ac.i, E-mail: r.ranganathan@saha.ac.i [Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata-700064 (India)

    2010-01-01

    We report the study of magnetic and transport properties of binary intermetallic compounds RPd{sub 3} (R: Tb and Er) and boron-filled perovskite compounds RPd{sub 3}B. Our results suggest that the magnetic and transport behavior of boron-filled compositions is substantially different compared to that of undoped compounds. For example, TbPd{sub 3} and ErPd{sub 3} exhibit negative magnetoresistance, while boron-filled TbPd{sub 3}B and ErPd{sub 3}B shows positive magnetoresistance. In addition, our results also suggest that there exists a strong correlation between magnetic and electrical-transport behavior of these systems.

  4. Evaluation of FlaB1, FlaB2, FlaB3, and Tp0463 of Treponema pallidum for serodiagnosis of syphilis.

    Science.gov (United States)

    Jiang, Chuanhao; Xiao, Jinhong; Xie, Yafeng; Xiao, Yongjian; Wang, Chuan; Kuang, Xingxing; Xu, Man; Li, Ranhui; Zeng, Tiebing; Liu, Shuanquan; Yu, Jian; Zhao, Feijun; Wu, Yimou

    2016-02-01

    Syphilis is a multistage disease caused by the invasive spirochete Treponema pallidum subsp. pallidum, and accurate diagnosis is important for the prevention and treatment of syphilis. Here, to identify appropriate diagnostic antigens for serodiagnosis of syphilis, 6 recombinant proteins were expressed in Escherichia coli and purified, including flagellins (FlaB1 [Tp0868], FlaB2 [Tp0792], and FlaB3 [Tp0870]), Tp0463, Tp0751, and Tp1038. The sensitivities were determined by screening sera from individuals with primary (n=82), secondary (n=115), latent (n=105), and congenital (n=65) syphilis. The specificities were determined by screening sera from uninfected controls (n=30) and potentially cross-reactive infections including Lyme disease (n=30), leptospirosis (n=5), and hepatitis B (n=30). Our data showed that FlaB1, FlaB2, FlaB3, Tp0463, and Tp1038 exhibited higher overall sensitivities and specificities for detecting IgG antibody, with 95.4% and 98.9%, 92.6% and 95.8%, 95.1% and 95.8%, 92.6% and 97.9%, and 95.9% and 98.9%, respectively. In contrast, Tp0751 demonstrated only an overall sensitivity of 39.2%. For comparison, the sensitivity and specificity of Architect Syphilis TP were determined to be 98.1% and 93.7%, respectively. In addition, FlaB1, FlaB2, FlaB3, and Tp0463 demonstrated excellent performance for detecting IgM antibody in primary and congenital syphilis, with sensitivities of 76.8% and 83.1%, 72.0% and 87.7%, 74.4% and 89.2%, and 64.6% and 75.3%, respectively. These results indicate that FlaB1, FlaB2, FlaB3, and Tp0463 could be as novel diagnostic candidates for serodiagnosis of syphilis. Copyright © 2016 Elsevier Inc. All rights reserved.

  5. Two new acetylenic compounds from Asparagus officinalis.

    Science.gov (United States)

    Li, Xue-Mei; Cai, Jin-Long; Wang, Wen-Xiang; Ai, Hong-Lian; Mao, Zi-Chao

    2016-01-01

    Two new acetylenic compounds, asparoffins A (1) and B (2), together with two known compounds, nyasol (3) and 3″-methoxynyasol (4), were isolated from stems of Asparagus officinalis. The structures of two new compounds were elucidated on the basis of detailed spectroscopic analyses (UV, IR, MS, 1D, and 2D NMR). All compounds were evaluated for their cytotoxicities against three human cancer cell lines.

  6. Effects of UV-B radiation on growth, photosynthesis, UV-B-absorbing compounds and NADP-malic enzyme in bean (Phaseolus vulgaris L.) grown under different nitrogen conditions.

    Science.gov (United States)

    Pinto, M E; Casati, P; Hsu, T P; Ku, M S; Edwards, G E

    1999-02-01

    The effects of UV-B radiation on growth, photosynthesis, UV-B-absorbing compounds and NADP-malic enzyme have been examined in different cultivars of Phaseolous vulgaris L. grown under 1 and 12 mM nitrogen. Low nitrogen nutrition reduces chlorophyll and soluble protein contents in the leaves and thus the photosynthesis rate and dry-matter accumulation. Chlorophyll, soluble protein and Rubisco contents and photosynthesis rate are not significantly altered by ambient levels of UV-B radiation (17 microW m-2, 290-320 nm, 4 h/day for one week). Comparative studies show that under high nitrogen, UV-B radiation slightly enhances leaf expansion and dry-matter accumulation in cultivar Pinto, but inhibits these parameters in Vilmorin. These results suggest that the UV-B effect on growth is mediated through leaf expansion, which is particularly sensitive to UV-B, and that Pinto is more tolerant than Vilmorin. The effect of UV-B radiation on UV-B-absorbing compounds and on NADP-malic enzyme (NADP-ME) activity is also examined. Both UV-B radiation and low-nitrogen nutrition enhance the content of UV-B-absorbing compounds, and among the three cultivars used, Pinto exhibits the highest increases and Arroz the lowest. The same trend is observed for the specific activity and content of NADP-ME. On a leaf-area basis, the amount of UV-B-absorbing compounds is highly correlated with the enzyme activity (r2 = 0.83), suggesting that NADP-ME plays a key role in biosynthesis of these compounds. Furthermore, the higher sensitivity of Vilmorin than Pinto to UV-B radiation appears to be related to the activity of NADP-ME and the capacity of the plants to accumulate UV-B-absorbing compounds.

  7. 2. Intermetallic compounds with lanthanides

    International Nuclear Information System (INIS)

    Elemans, J.B.A.A.

    1975-01-01

    Theoretical considerations are given concerning the structures of intermetallic compounds of the lanthanides and thorium (R) on the one hand, and with Fe, Co or Ni (M) on the other. They all derive from the parent composition RM 5 with the CaCu 5 hexagonal structure. This consists of alternate layers in which the M atoms are distinguished as M 1 and M 2 . The other compounds whose structures are studied are obtained by systematic replacement of R by M, or vice versa. In the first type, every third R is replaced by two M's yielding R 2 M 17 compounds. The substitution may be truly random or structured in two ways: so that either the hexagonal structure is maintained or that it is converted into a rhombihedral one. In the second type, one M (in a M 1 position) out of every five is replaced by one R, giving rise to RM 2 compounds which form Laves phases. In the third type, the M 1 's are replaced by R's, resulting in compounds RM 3 . In the fourth type, every third M is replaced by R, yielding R 2 M 7 compounds. With M = Co and R a light lanthanide, the compounds are ferromagnets; with R yttrium, thorium, or a heavy lanthanide, they are ferrimagnets. The preparation of the compounds in an arc-melting apparatus under an Ar-atmosphere followed by annealing is described

  8. Crystallographic characterization of divalent organosamarium compound (C5H5)2Sm(THF)2

    International Nuclear Information System (INIS)

    Jagannatha Swamy, S.

    2002-01-01

    The single pot reaction between SmX 2 (X = Cl - , I - ) and BuLi in THF at -40 degC, followed by the addition of C 5 H 5 - Na + results in a dark red solution. Leaving the concentrated reaction mixture at -25 degC for two days in a deep freezer results in the formation of the crystals of the compound, (C 5 H 5 ) 2 ; Sm(THF) 2 . The compound is insoluble in any solvent and it has been characterized by conventional methods. The crystals are monoclinic with space group C2/c, and a = 13.416(1), b = 9.644(1), c = 14.129(2) pm, β109.873(9) 0 and z = 4 for ρcalcd = 1.64 g cm -3 . Least squares refinement on the basis of 1804 observed reflections has led to a final R value of 0.037 and R w = 0.054. (author)

  9. PTR-MS analysis of reference and plant-emitted volatile organic compounds

    Science.gov (United States)

    Maleknia, Simin D.; Bell, Tina L.; Adams, Mark A.

    2007-05-01

    Proton transfer reaction-mass spectrometry (PTR-MS) was applied to the analysis of a series of volatile organic compounds (VOCs) that emit from various plants. These include a group of alcohols (methanol, ethanol and butanol), carbonyl-containing compounds (acetic acid, acetone and benzaldehyde), isoprene, acetonitrile, tetrahydrofuran (THF), pyrazine, toluene and xylene and a series of terpenes (p-cymene, camphene, 2-carene, limonene, [beta]-myrcene, [alpha]-pinene, [beta]-pinene, [gamma]-tepinene and terpinolene) and oxygen-containing terpenes (1,8-cineole and linalool). These mass spectral data were compared to an electron ionization (EI) database identifying that not all PTR-MS fragments were common to EI. PTR-MS studies of these reference compounds were utilized to identify VOCs emitted from Eucalyptus grandis leaf at a temperature range of 30-100 °C. In addition to protonated molecules (M + H)+, abundant proton-bound dimers or trimers were detected for alcohols, acetone, acetonitrile and THF. Abundant fragment ions attributed to the loss of water from these proton-bound clusters were also observed. The stability of butyl (C4H9+ m/z 57) and acetyl (CH3CO+ m/z 43) fragment ions directed the proton-transfer reactions of butanol and acetic acid. Abundant (M + H)+ ions were detected for pyrazine, THF, toluene and xylene, as well as for all terpenes except those containing oxygen. For linalool and 1,8-cineole, the loss of water generated an abundant fragment ion at m/z 137. PTR-MS fragmentation patterns for terpenes were proposed for m/z 81 (C6H9+), 93 (C7H9+), 95 (C7H11+), 107 (C8H11+), 109 (C8H13+), 119 (C9H11+), 121 (C9H13+) and 137 (loss of water for oxygen-containing terpenes; C10H17+). The relative abundances of (M + H)+ and fragments for all terpenes (except linalool) were dependent on the drift tube voltage and the optimum voltage for detection of molecular ions was different for various terpenes.

  10. Magnetic properties of the compound Zn(Mnsub(0.98)Fesub(0.02)2O4

    International Nuclear Information System (INIS)

    Wautelet, M.; Gerard, A.

    1975-01-01

    Moessbauer spectra were measured of the compound Zn(Mnsub(0.98)Fesub(0.02)) 2 O 4 at several temperatures between 4.2 and 77 K. Evaluation of the spectra showed that the Neel temperature of ZnMn 2 O 4 does not exceed 50 K; the magnetic structure seems to be the same as that of Mn 3 O 4 with predominant B-B interactions. (A.K.)

  11. The synthesis of the 2H, 3H, and 14C-isotopomers of 2'-deoxy-2',2'-difluorocytidine hydrochloride, an anti-tumor compound

    International Nuclear Information System (INIS)

    Wheeler, W.J.; Mabry, T.E.; Jones, C.D.

    1991-01-01

    The 2 H, 3 H, and 14 C-isotopomers of 2'-deoxy-2', 2'-difluorocytidine hydrochloride (gemcitabine hydrochloride) have been synthesized in two radiochemical steps from the reaction of bis-trimethylsilylcytosine-[2- 14 C] and 3,5-O-bis-benzoyl-1-O-methanesulfonyl-2-deoxy-2,2-difluororibose. A mixture of anomers of 3',5'-dibenzoyl-2'-deoxy-2',2'-difluorocytidine or its 14 C-isotopomer were obtained which were readily separated by crystallization from ethyl acetate. Deprotection using methanolic ammonia yielded the target compound. The 2 H and 3 H-isotopomers were prepared by deuterium (or tritium) gas hydrogenolysis of 5-iodo-2'-deoxy-2',2'-difluorocytidine. (author)

  12. Synthesis of Symmetrical and Asymmetrical Azines Encompassing Naphtho[2,1-b]furan by a Novel Approach

    OpenAIRE

    Veena, K.; Ramaiah, M.; Vanita, G. K.; Avinash, T. S.; Vaidya, V. P.

    2011-01-01

    The starting material 3-nitro-2-acetylnaphtho[2,1-b]furan (2) was obtained by nitration of 2-acetylnaphtho[2,1-b] furan (1), under mild condition. The compound 1 was synthesized by the reaction of 2-hydroxy-1-naphthaldehyde with chloroacetone, where in both condensation and cyclization took place in single step. The reaction of 3-nitro-2-acetylnaphtho[2,1-b]furan (2) with hydrazine hydrate produced corresponding hydrazone (3) in excellent yield, which on treatment with various aromatic aldehy...

  13. Triosmium cluster compounds containing isocyanide and hydride ligands. Crystal and molecular structures of (μ-H)(H)Os3(CO)10(CN-t-C4H9) and (μ-H)2Os3(CO)9(CN-t-C4H9)

    International Nuclear Information System (INIS)

    Adams, R.D.; Golembski, N.M.

    1979-01-01

    The structures of the compounds (μ-H)(H)Os 3 (CO) 10 (CN-t-C 4 H 9 ) and (μ-H) 2 Os 3 (CO) 9 (CN-t-C 4 H 9 ) have been revealed by x-ray crystallographic techniques. For (μ-H)(H)Os 3 (CO) 10 (CN-t-C 4 H 9 ): a = 9.064 (3), b = 12.225 (3), c = 20.364 (4) A; β = 98.73 (3) 0 ; space group P2 1 /c[C/sub 2h/ 5 ], No. 14; Z = 4; d/sub calcd/ = 2.79 g cm -3 . This compound contains a triangular cluster of three osmium atoms; Os(1)--Os(2) = 2.930 (1) A, Os(1)--Os(3) = 2.876 (1) A, and Os(2)--Os(3) = 3.000 (1) A. There are ten linear terminal carbonyl groups and one linear terminal isocyanide ligand which occupies an axial coordination site. The hydrogen atoms were not observed crystallographically, but their positions are strongly inferred from considerations of molecular geometry. For (μ-H) 2 Os 3 (CO) 9 (CN-t-C 4 H 9 ): a = 15.220 (8), b = 12.093 (6), c = 23.454 (5) A; space group Pbcn [D/sub 2h/ 14 ], No. 60; Z = 8; d/sub calcd/ = 2.79 g cm -3 . The compound is analogous to the parent carbonyl (μ-H) 2 Os 3 (CO) 10 and has two normal and one short osmium--osmium bonds: Os(1)--Os(2) = 2.827 (1) A, Os(1)--Os(3) = 2.828 (1) A, Os(2)--Os(3) = 2.691 (1) A. The isocyanide ligand resides in an equatorial coordination site on osmium Os(2). The hydrogen atoms were not observed but are believed to occupy bridging positions as in the parent carbonyl complex. 2 figures, 7 tables

  14. Crystal structure of a photolysis product of vitamin B6: A pyridodihydrofuran-condensed skeleton compound of pyridoxal 5‧-phosphate

    Science.gov (United States)

    Aoki, Katsuyuki; Nakamura, Hideyuki; Hattori, Toshiaki; Hu, Ning-Hai; Onishi, Masayoshi

    2017-11-01

    An aqueous solution dissolving pyridoxal 5‧-phosphate (PLP) was exposed to sun-light at room temperature to yield a photolysis product, 4b,9b-dihydro-4b,9b-dihydroxy-1,6-dimethyl-4,9-bis(phosphonooxymethyl){pyrido[3‧,4‧:2,3]furo[4,5-b]}pyrido[4,3-d]furan (1), whose structure was crystallographically determined. The product 1 was found to be a novel C(sp3)-C(sp3) side-sharing pyridodihydrofuran-condensed skeleton compound with the two pyridodihydrofuran planes taking a 'V-shape'-like molecular configuration. Hydrogen bonding patterns of molecules of 1 in the crystal lattice are analyzed by the graph set approach. The most probable mechanism for the formation of 1 is described.

  15. Mutagenicity, stable DNA adducts, and abasic sites induced in Salmonella by phenanthro[3,4-b]- and phenanthro[4,3-b]thiophenes, sulfur analogs of benzo[c]phenanthrene

    Energy Technology Data Exchange (ETDEWEB)

    Swartz, Carol D. [Department of Environmental Science and Engineering, University of North Carolina, Chapel Hill, NC 27599 (United States); King, Leon C.; Nesnow, Stephen [Environmental Carcinogenesis Division, US Environmental Protection Agency, Research Triangle Park, NC, 27711 (United States); Umbach, David M. [Biostatistics Branch, National Institute of Environmental Health Sciences, National Institutes of Health, DHHS, Research Triangle Park, NC 27709 (United States); Kumar, Subodh [Environmental Toxicology and Chemistry Laboratory, Great Lakes Center, State University of New York College at Buffalo, Buffalo, NY 14222 (United States); DeMarini, David M. [Environmental Carcinogenesis Division, US Environmental Protection Agency, Research Triangle Park, NC, 27711 (United States)], E-mail: demarini.david@epa.gov

    2009-02-10

    Sulfur-containing polycyclic aromatic hydrocarbons (thia-PAHs or thiaarenes) are common constituents of air pollution and cigarette smoke, but only a few have been studied for health effects. We evaluated the mutagenicity in Salmonella TA98, TA100, and TA104 of two sulfur-containing derivatives of benzo[c]phenanthrene, phenanthro[3,4-b]thiophene (P[3,4-b]T), and phenanthro[4,3-b]thiophene (P[4,3-b]T) as well as their dihydrodiol and sulfone derivatives. In addition, we assessed levels of stable DNA adducts (by {sup 32}P-postlabeling) as well as abasic sites (by an aldehydic-site assay) produced by six of these compounds in TA100. P[3,4-b]T and its 6,7- and 8,9-diols, P[3,4-b]T sulfone, P[4,3-b]T, and its 8,9-diol were mutagenic in TA100. P[3,4-b]T sulfone, the most potent mutagen, was approximately twice as potent as benzo[a]pyrene in both TA98 and TA100. Benzo-ring dihydrodiols were much more potent than K-region dihydrodiols, which had little or no mutagenic activity in any strain. P[3,4-b]T sulfone produced abasic sites and not stable DNA adducts; the other five compounds examined, B[c]P, B[c]P 3,4-diol, P[3,4-b]T, P[3,4-b]T 8,9-diol, and P[4,3-b]T 8,9-diol, produced only stable DNA adducts. P[3,4-b]T sulfone was the only compound that produced significant levels of frameshift mutagenicity and induced mutations primarily at GC sites. In contrast, B[c]P, its 3,4-diol, and the 8,9 diols of the phenanthrothiophenes induced mutations primarily at AT sites. P[3,4-b]T was not mutagenic in TA104, whereas P[3,4-b]T sulfone was. The two isomeric forms (P[3,4-b]T and P[4,3-b]T) are apparently activated differently, with the latter, but not the former, involving a diol pathway. This study is the first illustrating the potential importance of abasic sites in the mutagenicity of thia-PAHs.

  16. Theoretical study of H3AXH3 and H3AYH2 (A = B, Al, Ga; X = N, P, As and Y = O, S, and Se), electrostatic and hyperconjugative interactions roles

    International Nuclear Information System (INIS)

    El Guerraze, Abdelaali; El-Nahas, Ahmed M.; Jarid, Abdellah; Serrar, Chafiq; Anane, Hafid; Esseffar, M'hamed

    2005-01-01

    H 3 AXH n (A = B, Al, and Ga; XH n = NH 3 , PH 3 , AsH 3 , H 2 O, SH 2 and SeH 2 ) donor-acceptor complexes are studied from conformational and coordination-mode points of view at B3LYP/6-311+G(3df,2p) and CCSD(T)/6-311+G(3df,2p) levels of theory. The metallic character of gallium atom is responsible of the irregular structural and coordination mode trends in free and complexed gallane (GaH 3 ). The intuitive staggered conformation is not adopted by all compounds because there is, in some cases, competition between H(donor)-H(acceptor) electrostatic interaction and hyperconjugative electronic delocalisation. All H 3 AXH 3 (X = N, P, and As) complexes are staggered. In accordance with Pophristic-Goodman's study (V. Pophristic, L. Goodman, Nature 411 (2001) 565), hyperconjugation is behind this geometrical preference. For the H 3 AYH 2 series, the H 3 BOH 2 staggered conformation is also favoured by this interaction. Nevertheless, H 3 AlOH 2 and H 3 GaOH 2 are curiously eclipsed and not favoured by the hyperconjugation. This paradox is clarified by both electrostatic and energetic delocalisation interactions analysis. The coordination mode is horizontally and vertically discussed in N and O groups of the periodic table within these complex sets

  17. FT-IR and Raman vibrational analysis, B3LYP and M06-2X simulations of 4-bromomethyl-6-tert-butyl-2H-chromen-2-one

    Science.gov (United States)

    Sert, Yusuf; Puttaraju, K. B.; Keskinoğlu, Sema; Shivashankar, K.; Ucun, Fatih

    2015-01-01

    In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bacteriostatic and anti-tumor molecule namely, 4-bromomethyl-6-tert-butyl-2H-chromen-2-one have been investigated. The experimental FT-IR (4000-400 cm-1) and Raman spectra (4000-100 cm-1) of the compound in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d, p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

  18. Pro-aromatic Bisphenaleno-thieno[3,2-b]thiophene versus Anti-aromatic Bisindeno-thieno[3,2-b]thiophene: Different Ground- state Properties and Applications for Field-effect Transistors

    KAUST Repository

    Shi, Xueliang

    2015-07-06

    A pro-aromatic bisphenaleno-thieno[3,2-b]thiophene (BPT-TIPS) was synthesized and compared with an anti-aromatic bisindeno-thieno[3,2-b]thiophene (S2-TIPS). BPT-TIPS showed larger diradical character, stronger absorption, longer excited state lifetime and better redox amphotericity than S2-TIPS. X-ray crystallographic analysis of BPT-TIPS disclosed an ordered 3D packing via close π-π interactions and field-effect hole mobility of 0.26 cm2V-1s-1 was obtained.

  19. Pro-aromatic Bisphenaleno-thieno[3,2-b]thiophene versus Anti-aromatic Bisindeno-thieno[3,2-b]thiophene: Different Ground- state Properties and Applications for Field-effect Transistors

    KAUST Repository

    Shi, Xueliang; Lee, Sangsu; Son, Minjung; Zheng, Bin; Chang, Jingjing; Jing, Linzhi; Huang, Kuo-Wei; Kim, Dongho; Chi, Chunyan

    2015-01-01

    A pro-aromatic bisphenaleno-thieno[3,2-b]thiophene (BPT-TIPS) was synthesized and compared with an anti-aromatic bisindeno-thieno[3,2-b]thiophene (S2-TIPS). BPT-TIPS showed larger diradical character, stronger absorption, longer excited state lifetime and better redox amphotericity than S2-TIPS. X-ray crystallographic analysis of BPT-TIPS disclosed an ordered 3D packing via close π-π interactions and field-effect hole mobility of 0.26 cm2V-1s-1 was obtained.

  20. Comparative fate of an organochlorine, chlordecone, and a related compound, chlordecone-5b-hydro, in soils and plants.

    Science.gov (United States)

    Clostre, Florence; Cattan, Philippe; Gaude, Jean-Marie; Carles, Céline; Letourmy, Philippe; Lesueur-Jannoyer, Magalie

    2015-11-01

    We address the problem of the comparative environmental fate of a pesticide, chlordecone (CLD), and a related compound, chlordecone-5b-hydro (CLD-5b-hydro). We used a large database including data from two types of contaminated volcanic soils, andosol and nitisol, and thirteen crops grown in the French West Indies in historically polluted soils. We performed in-depth statistical analysis of the effect of different parameters (soil type, crop, organ, etc.) on the ratio of CLD-5b-hydro to CLD in both soils and plants. The environmental fate of the two compounds differed depending on the type of soil. Proportionally, more CLD-5b-hydro than CLD was measured in nitisols than in andosols. Compared to CLD, we also found a preferential transfer of CLD-5b-hydro from the soil to the plant. Finally, mobilization of the two compounds differed according to the species of crop but also within the plant, with increasing ratios from the roots to the top of the plant. The properties of the compound played a key role in the underlying processes. Because CLD-5b-hydro is more soluble in water and has a lower K(ow) than CLD, CLD-5b-hydro (1) was more easily absorbed from soils by plants, (2) was less adsorbed onto plant tissues and (3) was transported in greater quantities through the transpiration stream. Due to the amounts of CLD-5b-hydro we measured in some plant parts such as cucurbit fruits, an assessment of the toxicity of this CLD monodechlorinated product is recommended. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. Modified salicylanilide and 3-phenyl-2H-benzo[e][1,3]oxazine-2,4(3H)-dione derivatives as novel inhibitors of osteoclast differentiation and bone resorption.

    Science.gov (United States)

    Chen, Chun-Liang; Liu, Fei-Lan; Lee, Chia-Chung; Chen, Tsung-Chih; Ahmed Ali, Ahmed Atef; Sytwu, Huey-Kang; Chang, Deh-Ming; Huang, Hsu-Shan

    2014-10-09

    Inhibition of osteoclast formation is a potential strategy to prevent inflammatory bone resorption and to treat bone diseases. In the present work, the purpose was to discover modified salicylanilides and 3-phenyl-2H-benzo[e][1,3]oxazine-2,4(3H)-dione derivatives as potential antiosteoclastogenic agents. Their inhibitory effects on RANKL-induced osteoclastogenesis from RAW264.7 cells were evaluated by TRAP stain assay. The most potent compounds, 1d and 5d, suppressed RANKL-induced osteoclast formation and TRAP activity dose-dependently. The cytotoxicity assay on RAW264.7 cells suggested that the inhibition of osteoclastic bone resorption by these compounds did not result from their cytotoxicity. Moreover, both compounds downregulated RANKL-induced NF-κB and NFATc1 in the nucleus, suppressed the expression of osteoclastogenesis-related marker genes during osteoclastogenesis, and prevented osteoclastic bone resorption but did not impair osteoblast differentiation in MC3T3-E1. Therefore, these modified salicylanilides and 3-phenyl-2H-benzo[e][1,3]oxazine-2,4(3H)-diones could be potential lead compounds for the development of a new class of antiresorptive agents.

  2. New ternary tantalum borides containing boron dumbbells: Experimental and theoretical studies of Ta2OsB2 and TaRuB

    International Nuclear Information System (INIS)

    Mbarki, Mohammed; Touzani, Rachid St.; Rehorn, Christian W.G.; Gladisch, Fabian C.; Fokwa, Boniface P.T.

    2016-01-01

    The new ternary transition metal-rich borides Ta 2 OsB 2 and TaRuB have been successfully synthesized by arc-melting the elements in a water-cooled crucible under an argon atmosphere. The crystal structures of both compounds were solved by single-crystal X-ray diffraction and their metal compositions were confirmed by EDX analysis. It was found that Ta 2 OsB 2 and TaRuB crystallize in the tetragonal Nb 2 OsB 2 (space group P4/mnc, no. 128) and the orthorhombic NbRuB (space group Pmma, no. 51) structure types with lattice parameters a=5.878(2) Å, c=6.857(2) Å and a=10.806(2) Å, b=3.196(1) Å, c=6.312(2) Å, respectively. Furthermore, crystallographic, electronic and bonding characteristics have been studied by density functional theory (DFT). Electronic structure relaxation has confirmed the crystallographic parameters while COHP bonding analysis indicates that B 2 -dummbells are the strongest bonds in both compounds. Moreover, the formation of osmium dumbbells in Ta 2 OsB 2 through a Peierls distortion along the c-axis, is found to be the origin of superstructure formation. Magnetic susceptibility measurements reveal that the two phases are Pauli paramagnets, thus confirming the theoretical DOS prediction of metallic character. Also hints of superconductivity are found in the two phases, however lack of single phase samples has prevented confirmation. Furthermore, the thermodynamic stability of the two modifications of AMB (A=Nb, Ta; M =Ru, Os) are studied using DFT, as new possible phases containing either B 4 - or B 2 -units are predicted, the former being the most thermodynamically stable modification. - Graphical abstract: The two new ternary tantalum borides, Ta 2 OsB 2 and TaRuB, have been discovered. Their crystal structures contain boron dumbbells, which are the strongest bonds. Peirls distortion is found responsible for Os 2 -dumbbells formation in Ta 2 OsB 2 . Ta 2 OsB 2 and TaRuB are Pauli paramagnet and potential superconductors. - Highlights:

  3. Novel Anthra[1,2-c][1,2,5]Thiadiazole-6,11-Diones as Promising Anticancer Lead Compounds: Biological Evaluation, Characterization & Molecular Targets Determination.

    Directory of Open Access Journals (Sweden)

    Ahmed Atef Ahmed Ali

    Full Text Available The novel compounds NSC745885 and NSC757963 developed at our laboratory were tested against a panel of 60 cancer cell lines at the National Cancer Institute, USA, and a panel of 39 cancer cell lines at the Japanese Foundation of Cancer Research. Both compounds demonstrated selective unique multi-log differential patterns of activity, with GI50 values in the sub-micro molar range against cancer cells rather than normal cardiac cells. NSC757963 showed high selectivity towards the leukemia subpanel. Activities of both compounds strongly correlated to expression of NFKB1 and CSNK2B genes, implying that they may inhibit the NF-κB pathway. Immunocytochemical microscopy of OVCAR-3 cells showed clear cytosolic accumulation of the NF-κB p65 subunit following treatment. Western blotting showed dose dependent inhibition of the nuclear expression of the NF-κB p65 subunit with subsequent accumulation in the cytosol following treatment. Docking experiments showed binding of both compounds to the NF-κB activator IKKβ subunit preventing its translocation to the nucleus. Collectively, these results confirm the ability of our compounds to inhibit the constitutively active NF-κB pathway of OVCAR-3 cells. Furthermore, COMPARE analysis indicated that the activity of NSC757963 is similar to the antituberculosis agent rifamycin SV, this was confirmed by testing the antimycobacterial activity of NSC757963 against Mycobacterium tuberculosis, results revealed potent activity suitable for use in clinical practice. Molecular properties and Lipinski's parameters predicted acceptable bioavailability properties with no indication of mutagenicity, tumorigenicity, irritability and reproductive effects. Oral absorption experiments using the human Caco-2 model showed high intestinal absorption of NSC745885 by passive transport mechanism with no intestinal efflux or active transport mechanisms. The unique molecular characterization as well as the illustrated anticancer

  4. Interactions between photoacidic 3-hydroxynaphtho[1,2-b]quinolizinium and cucurbit[7]uril: Influence on acidity in the ground and excited state

    Directory of Open Access Journals (Sweden)

    Jonas Becher

    2017-02-01

    Full Text Available 3-Hydroxynaphtho[1,2-b]quinolizinium was synthesized by cyclodehydration route and its optical properties in different media were investigated. The absorption and emission spectra of this compound depend on the pH of the solution. Thus, at higher pH values the deprotonation yields a merocyanine-type dye that exhibits significantly red-shifted absorption bands and causes a dual emisson, i.e., a combination of emission bands of the hydroxyquinolizinium and its deprotonated form. Whereas this compound is a weak acid in the ground state (pKa = 7.9, it has a strongly increased acidity in the excited state (pKa* = 0.4. As a result, the blue-shifted fluorescence of the hydroxyquinolizinium becomes dominant only under strongly acidic conditions. In addition, it is shown that 3-hydroxynaphtho[1,2-b]quinolizinium binds to cucurbit[7]uril (CB[7] with moderate affinity (Kb = 1.8 × 104 M−1, pH 5 and that the pKa and pKa* values of this ligand increase by about two to three orders of magnitude, respectively, when bound to CB[7].

  5. In2Mo3O12: A low negative thermal expansion compound

    International Nuclear Information System (INIS)

    Marinkovic, Bojan A.; Ari, Monica; Jardim, Paula Mendes; Avillez, Roberto R. de; Rizzo, Fernando; Ferreira, Fabio Furlan

    2010-01-01

    Orthorhombic In 2 Mo 3 O 12 has low negative linear coefficient of thermal expansion (α l = -1.85 x 10 -6 o C -1 ) as evaluated by X-ray powder diffraction using a synchrotron facility. The linear coefficient of thermal expansion for orthorhombic In 2 Mo 3 O 12 is directly dependent on the inherent volume distortion parameter (υ) of InO 6 . This finding strongly corroborates the recently proposed relationship between the linear coefficient of thermal expansion in A 2 M 3 O 12 compounds (α l ) and the distortion level of AO 6 polyhedra. With the increase of inherent distortion parameter (υ) of AO 6 polyhedra, the linear coefficient of thermal expansion becomes more negative. Another important feature of AO 6 polyhedra, including InO 6 , is that their distortion increases as a function of temperature. Orthorhombic In 2 Mo 3 O 12 is stable in the studied temperature range, 370-760 o C.

  6. 2D numerical comparison of trailing edge flaps - UpWind WP1B3

    Energy Technology Data Exchange (ETDEWEB)

    Buhl, T.; Andersen, Peter B. (Risoe National Lab., DTU (DK)); Barlas, T.K. (DUWIND, Delft Technical Univ. (NL))

    2007-11-15

    This report covers the investigations and comparisons of trailing edge flaps carried out by Delft and Risoe. The work is a part of the W1B3 work package of the UpWind EU-project. This report covers only 2D test cases with simple control of the trailing edge flap with the objective of keeping CL constant. The 5MW UpWind reference turbine is used for the calculations. The section in 75% radius is investigated for three different cases; (1) a wind step from 10m/s to 11m/s, (2) a wind 'gust' from 10 m/s to 14m/s in 1 second and followed by 10m/s, (3) finally a turbulent wind series is simulated, and the performance of the flaps is investigated. The two different codes from Delft and Risoe are compared in the mentioned cases. (au)

  7. N-2-Aryl-1,2,3-Triazoles: A novel class of blue–green emitting fluorophores-synthesis, photophysical properties study and dft computations

    Energy Technology Data Exchange (ETDEWEB)

    Padalkar, Vikas S.; Chemate, Santosh B.; Lanke, Sandip K.; Sekar, Nagaiyan, E-mail: n.sekar@ictmumbai.edu.in

    2015-12-15

    Three novel 2-{2-[4-(N,N-diethylamino)–2–hydroxyphenyl]–1H–benzo[d]imidazol–6–yl} –2H–naphtho [1,2-d] [1,2,3] fluorescent triazole derivatives were synthesized from 2-(5-amino-1H-benzimidazol-2-yl)-5-(N,N-diethylamino)phenol and amino substituted naphthylsulphonic acids. The absorption, emission, quantum yields and dipole moments of these compounds were evaluated in methanol, acetonitrile, N,N-dimethylformamide and dimethylsulfoxide. The compounds 8a and 8c absorb in the near visible region, while compound 8b shows two absorption peaks, short wavelength peak is in the near visible region and long wavelength absorption in the visible region. Compounds are fluorescent in solution and emit in blue and green region. The photophysical properties of the 8a–8c were compared with structural analogs reported till date. The experimental absorption and emission properties were compared with the theoretical data obtained by DFT and TD-DFT computations with TD–B3LYP and CAM–B3LYP functional with 6–31G (d) and 6–311G (d) basis sets. Theoretical results obtained by TD-B3LYP functional are well in line with the experimental results. The compounds are thermally stable up to 300 °C. New compounds were characterized by spectral techniques. - Highlights: • First unique study of blue-emitting ESIPT triazoles. • Improved photophysical properties compared to similar analogues. • Experimental and TDDFT data on photophysical properties. • Dipole moments from solvatochromic data.

  8. Synthesis and biological evaluation of novel thiadiazole amides as potent Cdc25B and PTP1B inhibitors.

    Science.gov (United States)

    Li, Yingjun; Yu, Yang; Jin, Kun; Gao, Lixin; Luo, Tongchuan; Sheng, Li; Shao, Xin; Li, Jia

    2014-09-01

    A series of novel thiadiazole amide derivatives have been synthesized and evaluated for inhibitory activities against Cdc25B and PTP1B. Most of them showed inhibitory activities against Cdc25B (IC50=1.18-8.01 μg/mL) and PTP1B (IC50=0.85-8.75 μg/mL), respectively. Moreover, compounds 5b and 4l were most potent with IC50 values of 1.18 and 0.85 μg/mL for Cdc25B and PTP1B, respectively, compared with reference drugs Na3VO4 (IC50=0.93 μg/mL) and oleanolic acid (IC50=0.85 μg/mL). The results of selectivity experiments showed that the target compounds were selective inhibitors against PTP1B and Cdc25B. Enzyme kinetic experiments demonstrated that compound 5k was a specific inhibitor with the typical characteristics of a mixed inhibitor. Copyright © 2014 Elsevier Ltd. All rights reserved.

  9. Gels and gel-derived glasses in the Na2O-B2O3-SiO2 system. [containerless melting in space

    Science.gov (United States)

    Mukherjee, S. P.

    1982-01-01

    The containerless melting of high-purity multicomponent homogeneous gels and gel-monoliths offers a unique approach to making ultrapure multicomponent optical glasses in the reduced gravity environment of space. Procedures for preparing and characterizing gels and gel-derived glasses in the Na2O-B2O3-SiO2 system are described. Preparation is based on the polymerization reactions of alkoxysilane with trimethyl borate or boric acid and a suitable sodium compound. The chemistry of the gelling process is discussed in terms of process parameters and the gel compositions. The physicochemical nature of gels prepared by three different procedures were found to be significantly different. IR absorption spectra indicate finite differences in the molecular structures of the different gels. The melting of the gel powders and the transformation of porous gel-monoliths to transparent 'glass' without melting are described.

  10. Semiconducting La{sub 2}AuP{sub 3}, the metallic conductor Ce{sub 2}AuP{sub 3}, and other rare-earth gold phosphides Ln{sub 2}AuP{sub 3} with two closely related crystal structures

    Energy Technology Data Exchange (ETDEWEB)

    Eschen, M.; Kotzyba, G.; Kuennen, B.; Jeitschko, W. [Anorganisch-Chemisches Inst. der Westfaelischen Wilhelms-Univ., Muenster (Germany)

    2001-07-01

    The compounds Ln{sub 2}AuP{sub 3} were synthesized by reaction of the elemental components in evacuated silica tubes. Their crystal structures were determined from single-crystal diffractometer data. The compounds with Ln = La, Ce, and Pr crystallize with an orthorhombic U{sub 2}NiC{sub 3} type structure (Pnma, Z = 4). The structure refinement for Ce{sub 2}AuP{sub 3} resulted in a = 774.14(6) pm, b = 421.11(4) pm, c = 1612.3(1) pm, R = 0.019 for 1410 structure factors and 38 variable parameters. For Pr{sub 2}AuP{sub 3} a residual of R = 0.024 was obtained. Nd{sub 2}AuP{sub 3} crystallizes with a monoclinic distortion of this structure: P2{sub 1}/c, Z = 4, a = 416.14(4) pm, b = 768.87(6) pm, c = 1647.1(2) pm, {beta} = 104.06(1) , R = 0.022 for 1361 F values and 56 variables. The near-neighbor coordinations of the two structures are nearly the same. In both structures the gold and phosphorus atoms form two-dimensionally infinite nets, where the gold atoms are tetrahedrally coordinated by phosphorus atoms with Au-P distances varying between 245.8 and 284.2 pm. Two thirds of the phosphorus atoms form pairs with single-bond distances varying between 217.7 and 218.9 pm. Thus, using oxidation numbers the structures can be rationalized with the formulas (Ln{sup +3}){sub 2}[AuP{sub 3}]{sup -6} and (Ln{sup +3}){sub 2}Au{sup +1}(P{sub 2}){sup -4}P{sup -3}. Accordingly, La{sub 2}AuP{sub 3} is a diamagnetic semiconductor. Pr{sub 2}AuP{sub 3} is semi-conducting with an antiferromagnetic ground state, showing metamagnetism with a critical field of B{sub c} = 0.5({+-}0.1) T. In contrast, the cerium compound is a metallic conductor, even though its cell volume indicates that the cerium atoms are essentially trivalent, as is also suggested by the ferro- or ferrimagnetic behavior of the compound. (orig.)

  11. Toward the identification of a reliable 3D-QSAR model for the protein tyrosine phosphatase 1B inhibitors

    Science.gov (United States)

    Wang, Fangfang; Zhou, Bo

    2018-04-01

    Protein tyrosine phosphatase 1B (PTP1B) is an intracellular non-receptor phosphatase that is implicated in signal transduction of insulin and leptin pathways, thus PTP1B is considered as potential target for treating type II diabetes and obesity. The present article is an attempt to formulate the three-dimensional quantitative structure-activity relationship (3D-QSAR) modeling of a series of compounds possessing PTP1B inhibitory activities using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques. The optimum template ligand-based models are statistically significant with great CoMFA (R2cv = 0.600, R2pred = 0.6760) and CoMSIA (R2cv = 0.624, R2pred = 0.8068) values. Molecular docking was employed to elucidate the inhibitory mechanisms of this series of compounds against PTP1B. In addition, the CoMFA and CoMSIA field contour maps agree well with the structural characteristics of the binding pocket of PTP1B active site. The knowledge of structure-activity relationship and ligand-receptor interactions from 3D-QSAR model and molecular docking will be useful for better understanding the mechanism of ligand-receptor interaction and facilitating development of novel compounds as potent PTP1B inhibitors.

  12. Structural aspects of B2O3-substituted (PbO)0.5(SiO2)0.5 glasses

    International Nuclear Information System (INIS)

    Sudarsan, V.; Kulshreshtha, S.K.; Shrikhande, V.K.; Kothiyal, G.P.

    2002-01-01

    Lead borosilicate glasses having general formulae (PbO) 0.5-x (SiO 2 ) 0.5 (B 2 O 3 ) x with 0.0≤x≤0.4 and (PbO) 0.5 (SiO 2 ) 0.5-y (B 2 O 3 ) y with 0.0≤y≤0.5 have been prepared by a conventional melt-quench method and characterized by 29 Si, 11 B magic angle spinning (MAS) NMR techniques and infrared spectroscopy, as regards their structural features. From 29 Si NMR results, it has been inferred that with increasing concentration of boron oxide, (PbO) 0.5-x (SiO 2 ) 0.5 (B 2 O 3 )x glasses exhibit a systematic increase in the number of Q 4 structural units of Si at the expense of Q 2 structural units, along with the formation of Si-O-B linkages. On the other hand, for (PbO) 0.5 (SiO 2 ) 0.5-y (B 2 O 3 ) y glasses, there is no direct interaction between SiO 2 and B 2 O 3 in the glass network, as revealed by the 29 Si MAS NMR studies. Boron exists in both trigonal and tetrahedral configurations for these two series of glasses and for the (PbO) 0.5 (SiO 2 ) 0.5-y (B 2 O 3 ) y series of glasses; the relative concentration of these two structural units remains almost constant with increasing B 2 O 3 concentration. In contrast, for (PbO) 0.5-x (SiO 2 ) 0.5 (B 2 O 3 ) x glasses, there is a slight increase in the number of BO 3 structural units above x = 0.2, as there is a competition between SiO 2 and B 2 O 3 for interaction with Pb 2+ , thereby leading to the formation of BO 3 structural units. For both series of glasses, the thermal expansion coefficient is found to decrease with increasing B 2 O 3 concentration, the effect being more pronounced for the (PbO) 0.5-x (SiO 2 ) 0.5 (B 2 O 3 ) x series of glasses due to the increased concentration of Q 4 structural units of silicon and better cross-linking as a result of the formation of Si-O-B-type linkages. (author)

  13. Order, viscoelastic, and dielectric properties of symmetric and asymmetric alkyl[1]benzothieno[3,2-b][1]benzothiophenes.

    Science.gov (United States)

    Grigoriadis, Christos; Niebel, Claude; Ruzié, Christian; Geerts, Yves H; Floudas, George

    2014-02-06

    The morphology, the viscoelastic, the dielectric properties and the dynamics of phase transformation are studied in symmetrically and asymmetrically substituted alkyl[1]benzothieno[3,2-b][1]benzothiophenes (C8-BTBT) by X-ray scattering, rheology, and dielectric spectroscopy. The interlayer spacing reflects the molecular and supramolecular ordering, respectively, in the symmetrically and asymmetrically substituted BTBTs. In the asymmetric BTBT, the core layer is double in size with a broader network of intermolecular interactions though the increased S-S contacts that is prerequisite for the development of high performance OFET devices. Two crystal states with elastic and viscoelastic responses were identified in the symmetric compound. In contrast, the SmA phase in the asymmetric compound is a viscoelastic solid. A path-dependent dielectric environment with a switchable dielectric permittivity was found in both compounds by cooling below 0 °C with possible implications to charge transport. The kinetics of phase transformation to the crystalline and SmA phases revealed a nucleation and growth mechanism with rates dominated by the low activation barriers.

  14. PRECIPITATION BEHAVIOR OF Co PHASES IN B2-ORDERED(Ni,Co)Al COMPOUND

    Institute of Scientific and Technical Information of China (English)

    W.H. Tian; A.L. Fan; M. Nemoto

    2002-01-01

    The precipitation behavior of Co phases in B2-ordered (Ni, Co)Al has been investigatedin terms of transmission electron microscopy. Fine precipitation off cc-Co occurs in(Ni, Co)Al by aging at temperature over 973K. The orientation relationship betweenthe fcc-Co precipitates and the B2-(Ni, Co)Al matrix follows the Kurdjumow-Sachs(K-S) orientation relation. But when the aging temperature is under 873K the Coprecipitates have a hcp crystal structure. The orientation relationship between thehcp-Co precipitates and the B2-(Ni, Co)Al matrix follows the Burgers orientation re-lation. (Ni, Co)Al is hardened appreciably by the fine precipitation of both the fcc-Coand hcp-Co phases. The temperature dependence of the yield strength of precipitate-containing B2-ordered (Ni, Co)Al was investigated by compression tests over the rangeof 298-1273K. The fine precipitation of Co phases enhances greatly the low and in-termediate temperature yield strength. When the deformation temperature was over873K, the strength of precipitate-containing (Ni, Co)Al is comparable to ternary dual-phase (Ni, Co)Al+Ni3Al alloy.

  15. Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

    Science.gov (United States)

    Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W.

    2012-01-01

    Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

  16. One-pot tandem Ugi-4CR/S(N)Ar approach to highly functionalized quino[2,3-b][1,5]benzoxazepines.

    Science.gov (United States)

    Ghandi, Mehdi; Zarezadeh, Nahid; Abbasi, Alireza

    2016-05-01

    We have developed a convenient and facile method for the synthesis of functionalized diverse quino[2,3-b][1,5]benzoxazepines. These new compounds were synthesized through a one-pot sequential Ugi-4CR/base-free intramolecular aromatic nucleophilic substitution (S(N)Ar) reaction in moderate to good yields from readily available starting materials. Structural confirmation of the products is confirmed by analytical data and X-ray crystallography.

  17. Methanobactin from Methylocystis sp. strain SB2 affects gene expression and methane monooxygenase activity in Methylosinus trichosporium OB3b.

    Science.gov (United States)

    Farhan Ul-Haque, Muhammad; Kalidass, Bhagyalakshmi; Vorobev, Alexey; Baral, Bipin S; DiSpirito, Alan A; Semrau, Jeremy D

    2015-04-01

    Methanotrophs can express a cytoplasmic (soluble) methane monooxygenase (sMMO) or membrane-bound (particulate) methane monooxygenase (pMMO). Expression of these MMOs is strongly regulated by the availability of copper. Many methanotrophs have been found to synthesize a novel compound, methanobactin (Mb), that is responsible for the uptake of copper, and methanobactin produced by Methylosinus trichosporium OB3b plays a key role in controlling expression of MMO genes in this strain. As all known forms of methanobactin are structurally similar, it was hypothesized that methanobactin from one methanotroph may alter gene expression in another. When Methylosinus trichosporium OB3b was grown in the presence of 1 μM CuCl2, expression of mmoX, encoding a subunit of the hydroxylase component of sMMO, was very low. mmoX expression increased, however, when methanobactin from Methylocystis sp. strain SB2 (SB2-Mb) was added, as did whole-cell sMMO activity, but there was no significant change in the amount of copper associated with M. trichosporium OB3b. If M. trichosporium OB3b was grown in the absence of CuCl2, the mmoX expression level was high but decreased by several orders of magnitude if copper prebound to SB2-Mb (Cu-SB2-Mb) was added, and biomass-associated copper was increased. Exposure of Methylosinus trichosporium OB3b to SB2-Mb had no effect on expression of mbnA, encoding the polypeptide precursor of methanobactin in either the presence or absence of CuCl2. mbnA expression, however, was reduced when Cu-SB2-Mb was added in both the absence and presence of CuCl2. These data suggest that methanobactin acts as a general signaling molecule in methanotrophs and that methanobactin "piracy" may be commonplace. Copyright © 2015, American Society for Microbiology. All Rights Reserved.

  18. Kinetic Investigation of Homogeneous H(2)-D(2) Equilibration Catalyzed by Pt-Au Cluster Compounds. Characterization of the Cluster [(H)Pt(AuPPh(3))(9)](NO(3))(2).

    Science.gov (United States)

    Rubinstein, Leon I.; Pignolet, Louis H.

    1996-11-06

    The new Pt-Au hydrido cluster compound [(H)Pt(AuPPh(3))(9)](NO(3))(2) (3) has been synthesized and characterized by NMR, FABMS, and single-crystal X-ray diffraction [triclinic, P&onemacr;, a = 17.0452(1) Å, b = 17.4045(2) Å, c = 55.2353(1) Å, alpha = 89.891(1) degrees, beta = 85.287(1) degrees, gamma = 75.173(1) degrees, V = 15784.0(2) Å(3), Z = 4 (two molecules in asymmetric unit), residual R = 0.089 for 45 929 observed reflections and 3367 variables, Mo Kalpha radiation]. The Pt(AuP)(9) core geometry is a distorted icosahedron with three vertices vacant. The Pt-Au, Au-Au, and Au-P distances are within the normal ranges observed in other Pt-Au clusters. This cluster is a catalyst for H(2)-D(2) equilibration in homogeneous solution phase and has been used in a general mechanistic study of this reaction catalyzed by Pt-Au clusters. We previously proposed that a key step in the mechanism for catalytic H(2)-D(2) equilibration is the dissociation of a PPh(3) ligand to give a cluster with an open Au site for bonding of H(2) or D(2). This was based on qualitative observations that PPh(3) inhibited the rate of HD production with [Pt(AuPPh(3))(8)](NO(3))(2) (1) as catalyst. In order to test this hypothesis, phosphine inhibition (on the rate of HD production) and phosphine ligand exchange kinetic experiments were carried out with [(H)(PPh(3))Pt(AuPPh(3))(7)](NO(3))(2) (2) and 3. In this paper we show that the rate constant for phosphine dissociation determined from the PPh(3) inhibition rate study of H(2)-D(2) equilibration with cluster 2 is nearly identical to the rate constant for dissociative phosphine ligand exchange. The slower rate for H(2)-D(2) equilibration observed with 3 compared with 2 (5.5 x 10(-3) vs 7.7 x 10(-2) turnover s(-1)) is explained by its smaller rate constant for phosphine dissociation (2.8 x 10(-5) vs 2.9 x 10(-4) s(-1)). The fact that clusters 2 and 3 show similar kinetic behaviors suggests that the PPh(3) dissociation step in the catalytic H(2

  19. Indolo[3,2-c]cinnolines with antiproliferative, antifungal, and antibacterial activity.

    Science.gov (United States)

    Barraja, P; Diana, P; Lauria, A; Passannanti, A; Almerico, A M; Minnei, C; Longu, S; Congiu, D; Musiu, C; La Colla, P

    1999-08-01

    A series of indolo[3,2-c]cinnoline derivatives was prepared and tested to evaluate their biological activity. Most of them inhibited the proliferation of leukemia, lymphoma and solid tumor-derived cell lines at micromolar concentrations, whereas none of the compounds were active against HIV-1. With the exception of 7g, all title compounds showed antibacterial activity against gram-positive bacteria, being up to 200 times more potent than the reference drug streptomycin. Some of the indolo[3,2-c]cinnolines were also endowed with good antifungal activity, particularly against Criptococcus neoformans.

  20. 2',3'-cyclic nucleotide 3'-phosphodiesterases inhibit hepatitis B virus replication.

    Directory of Open Access Journals (Sweden)

    Hui Ma

    Full Text Available 2',3'-cyclic nucleotide 3'-phosphodiesterase (CNP is a member of the interferon-stimulated genes, which includes isoforms CNP1 and CNP2. CNP1 is locally expressed in the myelin sheath but CNP2 is additionally expressed at low levels outside the nervous system. CNPs regulate multiple cellular functions and suppress protein production by association with polyadenylation of mRNA. Polyadenylation of Hepatitis B virus (HBV RNAs is crucial for HBV replication. Whether CNPs interact with polyadenylation signal of HBV RNAs and interfere HBV replication is unknown. In this study, we evaluated expressions of CNP isoforms in hepatoma cell lines and their effects on HBV replication. We found that CNP2 is moderately expressed and gently responded to interferon treatment in HepG2, but not in Huh7 cells. The CNP1 and CNP2 potently inhibited HBV production by blocking viral proteins synthesis and reducing viral RNAs, respectively. In chronic hepatitis B patients, CNP was expressed in most of HBV-infected hepatocytes of liver specimens. Knockdown of CNP expression moderately improved viral production in the HepG2.2.15 cells treated with IFN-α. In conclusion, CNP might be a mediator of interferon-induced response against HBV.

  1. High-temperature mass spectrometric study of the vaporization processes and thermodynamic properties of melts in the PbO-B2O3-SiO2 system.

    Science.gov (United States)

    Stolyarova, V L; Lopatin, S I; Shilov, A L; Shugurov, S M

    2013-07-15

    The unique properties of the PbO-B2O3-SiO2 system, especially its extensive range of glass-forming compositions, make it valuable for various practical applications. The thermodynamic properties and vaporization of PbO-B2O3-SiO2 melts are not well established so far and the data obtained on these will be useful for optimization of technology and thermodynamic modeling of glasses. High-temperature Knudsen effusion mass spectrometry was used to study vaporization processes and to determine the partial pressures of components of the PbO-B2O3-SiO2 melts. Measurements were performed with a MS-1301 mass spectrometer. Vaporization was carried out using two quartz effusion cells containing the sample under study and pure PbO (reference substance). Ions were produced by electron ionization at an energy of 25 eV. To facilitate interpretation of the mass spectra, the appearance energies of ions were also measured. Pb, PbO and O2 were found to be the main vapor species over the samples studied at 1100 K. The PbO activities as a function of the composition of the system were derived from the measured PbO partial pressures. The B2O3 and SiO2 activities, the Gibbs energy of formation, the excess Gibbs energy of formation and mass losses in the samples studied were calculated. Partial pressures of the vapor species over PbO-B2O3-SiO2 melts were measured at 1100 K in the wide range of compositions using the Knudsen mass spectrometric method. The data enabled the PbO, B2O3, and SiO2 activities in these melts to be derived and provided evidence of their negative deviations from ideal behavior. Copyright © 2013 John Wiley & Sons, Ltd.

  2. 3-[(R-3,3-Dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-1H-isochromen-1-one

    Directory of Open Access Journals (Sweden)

    Yong-Cheng Lin

    2008-09-01

    Full Text Available The title compound, C13H12Cl2O5, is an isocoumarin compound which has been isolated from the ethyl acetate extract of the fermentation broth of actinomycete Streptomyces sp. (V4 from the South China Sea. There are intra- and intermolecular hydrogen bonds and halogen bonds [Cl...Cl = 3.434 (2 Å; C—Cl...Cl = 121.6°]. The intermolecular O—H...O hydrogen bonds link molecules into chains along the b axis.

  3. (E-3-Methyl-6-(3-oxo-3-(thiophen-2-yl-1-propenyl-2(3H-benzothiazolone

    Directory of Open Access Journals (Sweden)

    Yordanka Ivanova

    2016-04-01

    Full Text Available The title compound, (E-3-methyl-6-(3-oxo-3-(thiophen-2-yl-1-propenyl-2(3H-benzothiazolone, was synthesized by Claisen-Schmidt condensation of 3-methyl-2(3H-benzothiazolone-6-carbaldehyde with 2-acetylthiophene in 94% yield. The structure of the target compound was confirmed using 1H-NMR, 13C-NMR, IR, MS, and elemental analysis.

  4. Licochalcone A, a Polyphenol Present in Licorice, Suppresses UV-Induced COX-2 Expression by Targeting PI3K, MEK1, and B-Raf

    Directory of Open Access Journals (Sweden)

    Nu Ry Song

    2015-02-01

    Full Text Available Licorice is a traditional botanical medicine, and has historically been commonly prescribed in Asia to treat various diseases. Glycyrrhizin (Gc, a triterpene compound, is the most abundant phytochemical constituent of licorice. However, high intake or long-term consumption of Gc has been associated with a number of side effects, including hypertension. However, the presence of alternative bioactive compounds in licorice with anti-carcinogenic effects has long been suspected. Licochalcone A (LicoA is a prominent member of the chalcone family and can be isolated from licorice root. To date, there have been no reported studies on the suppressive effect of LicoA against solar ultraviolet (sUV-induced cyclooxygenase (COX-2 expression and the potential molecular mechanisms involved. Here, we show that LicoA, a major chalcone compound of licorice, effectively inhibits sUV-induced COX-2 expression and prostaglandin E2 PGE2 generation through the inhibition of activator protein 1 AP-1 transcriptional activity, with an effect that is notably more potent than Gc. Western blotting analysis shows that LicoA suppresses sUV-induced phosphorylation of Akt/ mammalian target of rapamycin (mTOR and extracellular signal-regulated kinases (ERK1/2/p90 ribosomal protein S6 kinase (RSK in HaCaT cells. Moreover, LicoA directly suppresses the activity of phosphoinositide 3-kinase (PI3K, mitogen-activated protein kinase kinase (MEK1, and B-Raf, but not Raf-1 in cell-free assays, indicating that PI3K, MEK1, and B-Raf are direct molecular targets of LicoA. We also found that LicoA binds to PI3K and B-Raf in an ATP-competitive manner, although LicoA does not appear to compete with ATP for binding with MEK1. Collectively, these results provide insight into the biological action of LicoA, which may have potential for development as a skin cancer chemopreventive agent.

  5. Fluorescence spectra and collisional energy transfer of YO (A2PIsub(1/2, 3/2)) molecules in flames

    International Nuclear Information System (INIS)

    Wijchers, T.

    1981-01-01

    The aim of this investigation was (a) to determine, from fluorescence spectra in the visible, the normalized, radiatively induced extra populations of vibronic levels of a diatomic metal compound; (b) to calculate therefrom the normalized collisional transition probabilities between vibrational levels in an excited electronic state. Yttrium monoixde (YO) was chosen as the metal compound and A 2 PIsub(1/2,3/2) as the state(s) to be investigated. (Auth.)

  6. Simple approach to thieno[3,2-d]pyrimidines as new scaffolds of antimicrobial activities

    Directory of Open Access Journals (Sweden)

    Hafez Hend N.

    2016-09-01

    Full Text Available 6ʹ-(4-Chlorophenyl-spiro[cyclohexane-1,2ʹ-thieno[3,2-d][1,3] oxazin]-4ʹ(1ʹH-one (1 was synthesized and used as a starting material for the synthesis of a novel series of spiro compounds having biologically active sulfonamide 2a-e and 3ʹ-(4-acetylphenyl-6ʹ- (4-chlorophenyl-1ʹH-spiro[cyclohexane-1,2ʹ-thieno[3,2-d] pyrimidine-4ʹ(3ʹH-one (3. Compound 2a was used as a key intermediate for the synthesis of sulfonyl carbothioamide derivatives 4a-c. Also, compound 3 was used as an intermediate for the synthesis of 3ʹH-spiro[cyclohexane-1,2ʹ-thieno[3,2-d]pyrimidin]-3ʹ-yl] phenyl}-2-imino-4-(substituted phenyl and/or thienyl-1,2-dihydropyridine- 3-carbonitrile derivatives 5a-e, 3ʹH-spiro[cyclohexane- 1,2ʹ- thieno[3,2-d]pyrimidin]-3ʹ-yl]phenyl}-2-oxo-4-(substituted phenyl and/or thienyl-1,2-dihydropyridine-3-carbonitrile derivatives 6a-e, and 4-[(2Z-3-substituted-arylprop-2-enoyl] phenyl-1ʹH-spiro[cyclohexane-1,2ʹ-thieno[3,2-d]pyrimidine derivatives 7a-e. Cyclocondensation of 7a-e with hydrazine hydrate produced 6ʹ-(4-chlorophenyl-3ʹ-[4-(5-substituted aryl-4,5-dihydro- 1H-pyrazol-3-ylphenyl]-1ʹH-spiro[cyclohexane-1,2ʹ-thieno- [3,2-d]pyrimidin]-4ʹ(3ʹH-ones 8a-e but with hydroxylamine hydrochloride afforded the corresponding isoxazoline derivatives 9a-e. Also, cyclocondensation by thiourea afforded 2-thioxo-1,2- dihydropyrimidin-4-yl-phenyl-spiro-{cyclohexanethieno[3,2-d] pyrimidin}-4-one derivatives 10a-e. The new compounds were investigated for antimicrobial activity. Compounds 2c, 8b,c, 9b and 10b were the most potent ones against both Gram-negative and Gram-positive bacteria. Compound 8c exhibited higher antifungal activity towards the examined fungi with MIC of 1-2 μmol mL-1 compared to ketoconazole (MIC 2-3 μmol mL-1 .

  7. Development of 9Al2O3{center_dot}2B2O3 whiskers reinforced piston by squeeze casting. Manufacturing process and characteristics of whiskers preform; Squeeze cast ho ni yoru 9Al2O3{center_dot}2B2O3 whisker kyoka piston no kaihatsu

    Energy Technology Data Exchange (ETDEWEB)

    Yamauchi, T; Suzuki, M; Takahashi, M; Takada, I; Toda, M [Suzuki Motor Co. Ltd., Shizuoka (Japan)

    1997-10-01

    The properties of 9Al2O3 {center_dot} 2B2O3 whisker reinforced aluminum alloy is excellent compared with conventional material at elevated temperatures. 9Al2O3 {center_dot} 2B2O3 whisker reinforced aluminum alloy was applied to the piston head of two cycle engines. This piston was produced by a squeeze casting process with the granulated whiskers preform which was infiltrated by a molten aluminum alloy under high pressure. Since the permeability of the granulated whiskers preform is larger than that of the uniform preform in which whiskers are distributed randomly and uniformly, it became possible to suppress the preform deformation using the developed preform. 7 refs., 8 figs., 2 tabs.

  8. Controlled indole-3-acetaldoxime production through ethanol-induced expression of CYP79B2

    DEFF Research Database (Denmark)

    Mikkelsen, M.D.; Fuller, V.L.; Hansen, Bjarne Gram

    2009-01-01

    Indole-3-acetaldoxime (IAOx) is a key branching point between primary and secondary metabolism. IAOx serves as an intermediate in the biosynthesis of indole glucosinolates (I-GLSs), camalexin and the plant hormone indole-3-acetic acid (IAA). The cytochrome P450s CYP79B2 and CYP79B3 catalyze......OH)-inducible CYP79B2 construct into double (cyp79b2 cyp79b3) or triple (cyp79b2 cyp79b3 cyp83b1) mutant lines. We show EtOH-dependent induction of camalexin and identify a number of candidate IAA homeostasis- or defense-related genes by clustered microarray analysis. The transgenic mutant lines are thus promising...

  9. Analysis of Photosynthetic Characteristics and UV-B Absorbing Compounds in Mung Bean Using UV-B and Red LED Radiation

    Directory of Open Access Journals (Sweden)

    Fang-Min Li

    2014-01-01

    Full Text Available Mung bean has been reported to have antioxidant, antidiabetic, anti-inflammatory, and antitumor activities. Various factors have important effects on the types and contents of plant chemical components. In order to study quality of mung bean from different light sources, mung bean seedlings were exposed to red light-emitting diodes (LEDs and ultraviolet-B (UV-B. Changes in the growth parameters, photosynthetic characteristics, the concentrations of chlorophyll a and chlorophyll b and the content of UV-B absorbing compounds were measured. The results showed that photosynthetic characteristics and chlorophyll a and chlorophyll b concentrations were enhanced by red LEDs. The concentrations of UV-B absorbing compounds were enhanced by UV-B on the 20th day, while photosynthetic characteristics, plant length, and the concentrations of chlorophyll a and chlorophyll b were reduced by UV-B on the 40th day; at the same time the values of the stem diameter, plant fresh weight, dry weight, and the concentrations of UV-B absorbing compounds were enhanced. It is suggested that red LEDs promote the elongation of plant root growth and photosynthetic characteristics, while UV-B promotes horizontal growth of stems and the synthesis of UV-B absorbing compounds.

  10. Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

    Science.gov (United States)

    Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

    2018-04-01

    Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

  11. Development of Pharmacophore Model for Indeno[1,2-b]indoles as Human Protein Kinase CK2 Inhibitors and Database Mining

    Directory of Open Access Journals (Sweden)

    Samer Haidar

    2017-01-01

    Full Text Available Protein kinase CK2, initially designated as casein kinase 2, is an ubiquitously expressed serine/threonine kinase. This enzyme, implicated in many cellular processes, is highly expressed and active in many tumor cells. A large number of compounds has been developed as inhibitors comprising different backbones. Beside others, structures with an indeno[1,2-b]indole scaffold turned out to be potent new leads. With the aim of developing new inhibitors of human protein kinase CK2, we report here on the generation of common feature pharmacophore model to further explain the binding requirements for human CK2 inhibitors. Nine common chemical features of indeno[1,2-b]indole-type CK2 inhibitors were determined using MOE software (Chemical Computing Group, Montreal, Canada. This pharmacophore model was used for database mining with the aim to identify novel scaffolds for developing new potent and selective CK2 inhibitors. Using this strategy several structures were selected by searching inside the ZINC compound database. One of the selected compounds was bikaverin (6,11-dihydroxy-3,8-dimethoxy-1-methylbenzo[b]xanthene-7,10,12-trione, a natural compound which is produced by several kinds of fungi. This compound was tested on human recombinant CK2 and turned out to be an active inhibitor with an IC50 value of 1.24 µM.

  12. Discovery of N-(Naphtho[1,2-b]Furan-5-Yl Benzenesulfonamides as Novel Selective Inhibitors of Triple-Negative Breast Cancer (TNBC

    Directory of Open Access Journals (Sweden)

    Ya Chen

    2018-03-01

    Full Text Available Any type of breast cancer not expressing genes of the estrogen receptor (ER, progesterone receptor (PR, or human epidermal growth factor receptor 2 (HER2 is referred to as triple-negative breast cancer (TNBC. Accordingly, TNBCs do not respond to hormonal therapies or medicines targeting the ER, PR, or HER2. Systemic chemotherapy is therefore the only treatment option available today and prognoses remain poor. We report the discovery and characterization of N-(naphtho[1,2-b]furan-5-ylbenzenesulfonamides as selective inhibitors of TNBCs. These inhibitors were identified by virtual screening and inhibited different TNBC cell lines with IC50 values of 23 μM. The compounds did not inhibit normal (i.e. MCF-7 and MCF-10A cells in vitro, indicating their selectivity against TNBC cells. Considering the selectivity of these inhibitors for TNBC, these compounds and analogs can serve as a promising starting point for further research on effective TNBC inhibitors.

  13. Diamagnetism of the B10H12L2 series compounds

    International Nuclear Information System (INIS)

    Volkov, V.V.; Ikorskij, V.N.; Dunaev, S.T.

    1988-01-01

    The method of static magnetic susceptibility is used to study diamagnetic susceptibilities of a number of B 10 H 12 L 2 (where L - nitrogen, sulfur, phosphorus-containing organic ligands) decaborane-derivatives and to draw the increment χ M -125 for the nido cluster (B 10 H 12 ) and boron atomic increment χ bar M -9.0 in this cluster. The absolute value χ B in (B 10 H 12 ) cluster is much higher than χ B for noncluster systems (2.7-7.6). This difference proves electron delocalization in (B 10 H 12 ) and the aromatic nature of this nido-cluster

  14. Blood-brain transfer of Pittsburgh compound B in humans

    DEFF Research Database (Denmark)

    Gjedde, Albert; Aanerud, Joel; Braendgaard, Hans

    2013-01-01

    -brain barrier is held to be high but the permeability-surface area product and extraction fractions in patients or healthy volunteers are not known. We used PET to determine the clearance associated with the unidrectional blood-brain transfer of [(11)C]PiB and the corresponding cerebral blood flow rates...... with the observation that numerically, but insignificantly, unidirectional blood-brain clearances are lower and extraction fractions higher in the patients. The evidence of unchanged permeability-surface area products in the patients implies that blood flow changes can be deduced from the unidirectional blood......In the labeled form, the Pittsburgh compound B (2-(4'-{N-methyl-[(11)C]}methyl-aminophenyl)-6-hydroxy-benzothiazole, [(11)C]PiB), is used as a biomarker for positron emission tomography (PET) of brain β-amyloid deposition in Alzheimer's disease (AD). The permeability of [(11)C]PiB in the blood...

  15. Compounds Containing Tetragonal Cu2+ Complexes: Is the dx2–y2–d3z2–r2 Gap a Direct Reflection of the Distortion?

    DEFF Research Database (Denmark)

    García-Fernández, Pablo; Barriuso, María Teresa; García Lastra, Juan Maria

    2013-01-01

    – complex. This internal field, especially important for layered compounds, is shown to explain all puzzling experimental facts on the d–d transitions of the studied systems and is of interest in the search of new Cu2+ and Ag2+ superconducting materials where a strong correlation between Δ...... to be not correct through the study of pure K2CuF4-, KCuF3-, and Cu2+-doped KZnF3 and K2ZnF4 model compounds. Indeed, ab initio calculations prove that Δ in these insulating materials also depends on the internal electric field created by the rest of lattice ions on active electrons confined in a given CuF64...

  16. Observation of B +→ J / ψ 3 π +2 π - and B +→ ψ (2 S) π +π +π - decays

    NARCIS (Netherlands)

    Aaij, R.; Adeva, B.; Adinolfi, M.; Ajaltouni, Z.; Akar, S.; Albrecht, J.; Alessio, F.; Alexander, M.; Ali, S.; Alkhazov, G.; Alvarez Cartelle, P.; Alves, A. A.; Amato, S.; Amerio, S.; Amhis, Y.; Everse, LA; Anderlini, L.; Andreassi, G.; Andreotti, M.; Andrews, J.E.; Appleby, R. B.; Archilli, F.; d’Argent, P.; Arnau Romeu, J.; Artamonov, A.; Artuso, M.; Aslanides, E.; Auriemma, G.; Baalouch, M.; Babuschkin, I.; Bachmann, S.; Back, J. J.; Badalov, A.; Baesso, C.; Baker, S.C.; Baldini, W.; Barlow, R. J.; Barschel, C.; Barsuk, S.; Barter, W.; Baszczyk, M.; Batozskaya, V.; Batsukh, B.; Battista, V.; Bay, A.; Beaucourt, L.; Beddow, J.; Bedeschi, F.; Bediaga, I.; Bel, L. J.; Bellee, V.; Belloli, N.; Belous, K.; Belyaev, I.; Ben-Haim, E.; Bencivenni, G.; Benson, S.; Benton, J.; Berezhnoy, A.; Bernet, R.; Bertolin, A.; Castano-Betancourt, M.C.; Betti, F.; Bettler, M-O.; Van Beuzekom, Martin; Bezshyiko, Ia; Bifani, S.; Billoir, P.; Bird, T.D.; Birnkraut, A.; Bitadze, A.; Bizzeti, A.; Blake, T.; Blanc, F.; Blouw, J.; Blusk, S.; Bocci, V.; Boettcher, T.; Bondar, A.; Bondar, N.; Bonivento, W.; Bordyuzhin, I.; Borgheresi, A.; Borghi, S.; Borisyak, M.; Borsato, M.; Bossu, F.; Boubdir, M.; Bowcock, T. J. V.; Bowen, E.; Bozzi, C.; Braun, S.; Britsch, M.; Britton, T.; Brodzicka, J.; Buchanan, E.; Burr, C.; Bursche, A.; Buytaert, J.; Cadeddu, S.; Calabrese, R.; Calvi, M.; Calvo Gomez, M.; Camboni, A.; Campana, P.; Campora Perez, D. H.; Capriotti, L.; Carbone, A.; Carboni, G.; Cardinale, R.; Cardini, A.; Carniti, P.; Carson, L.; Carvalho Akiba, K.; Casse, G.; Cassina, L.; Castillo Garcia, L.; Cattaneo, M.; Cauet, Ch; Cavallero, G.; Cenci, R.; Charles, M.; Charpentier, Ph; Chatzikonstantinidis, G.; Chefdeville, M.; Chen, S.; Cheung, S-F.; Chobanova, V.; Chrzaszcz, M.; Cid Vidal, X.; Ciezarek, G.; Clarke, P. E. L.; Clemencic, M.; Cliff, H. V.; Closier, J.; Coco, V.; Cogan, J.; Cogneras, E.; Cogoni, V.; Cojocariu, L.; Collazuol, G.; Collins, P.; Comerma-Montells, A.; Contu, A.; Cook, A.; Coombs, G.; Coquereau, S.; Corti, G.; Corvo, M.; Costa Sobral, C. M.; Couturier, B.; Cowan, G. A.; Craik, D. C.; Crocombe, A.; Cruz Torres, M.; Cunliffe, S.; Currie, C.R.; D’Ambrosio, C.; Da Cunha Marinho, F.; Dall’Occo, E.; Dalseno, J.; David, P. N.Y.; Davis, A.; De Aguiar Francisco, O.; De Bruyn, K.; De Capua, S.; De Cian, M.; de Miranda, J. M.; Paula, L.E.; De Serio, M.; De Simone, P.; Dean, C-T.; Decamp, D.; Deckenhoff, M.; Del Buono, L.; Demmer, M.; Dendek, A.; Derkach, D.; Deschamps, O.; Dettori, F.; Dey, B.; Di Canto, A.; Dijkstra, H.; Dordei, F.; Dorigo, M.; Dosil Suárez, A.; Dovbnya, A.; Dreimanis, K.; Dufour, L.; Dujany, G.; Dungs, K.; Durante, P.; Dzhelyadin, R.; Dziurda, A.; Dzyuba, A.; Déléage, N.; Easo, S.; Ebert, M.; Egede, U.; Egorychev, V.; Eidelman, S.; Eisenhardt, S.; Eitschberger, U.; Ekelhof, R.; Eklund, L.; Ely, S.; Esen, S.; Evans, H. M.; Evans, T. M.; Falabella, A.; Farley, N.; Farry, S.; Fay, R.; Fazzini, D.; Ferguson, D.; Fernandez Prieto, A.; Ferrari, F.; Ferreira Rodrigues, F.; Ferro-Luzzi, M.; Filippov, S.; Fini, R. A.; Fiore, M.; Fiorini, M.; Firlej, M.; Fitzpatrick, C.; Fiutowski, T.; Fleuret, F.; Fohl, K.; Fontana, M.A.; Fontanelli, F.; Forshaw, D. C.; Forty, R.; Franco Lima, V.; Frank, M.; Frei, C.; Fu, J.; Furfaro, E.; Färber, C.; Gallas Torreira, A.; Galli, D.; Gallorini, S.; Gambetta, S.; Gandelman, M.; Gandini, P.; Gao, Y.; Garcia Martin, L. M.; García Pardiñas, J.; Garra Tico, J.; Garrido, L.; Garsed, P. J.; Gascon, D.; Carvalho-Gaspar, M.; Gavardi, L.; Gazzoni, G.; Gerick, D.; Gersabeck, E.; Gersabeck, M.; Gershon, T. J.; Ghez, Ph; Gianì, S.; Gibson, V.; Girard, O. G.; Giubega, L.; Gizdov, K.; Gligorov, V. V.; Golubkov, D.; Golutvin, A.; Gomes, A.Q.; Gorelov, I. V.; Gotti, C.; Govorkova, E.; Grabalosa Gándara, M.; Graciani Diaz, R.; Granado Cardoso, L. A.; Graugés, E.; Graverini, E.; Graziani, G.; Grecu, A.; Griffith, P.; Grillo, L.; Gruberg Cazon, B. R.; Grünberg, O.; Gushchin, E.; Guz, Yu; Gys, T.; Göbel, C.; Hadavizadeh, T.; Hadjivasiliou, C.; Haefeli, G.; Haen, C.; Haines, S. C.; Hall, S.; Hamilton, B.; Han, X.; Hansmann-Menzemer, S.; Harnew, N.; Harnew, S. T.; Harrison, J.; Hatch, M.J.; He, J.; Head-Gordon, Teresa; Heister, A.J.G.A.M.; Hennessy, K.; Henrard, P.; Henry, L.; Hernando Morata, J. A.; van Herwijnen, E.; Heß, M.; Hicheur, A.; Hill, D.; Hombach, C.; Hopchev, H.; Hulsbergen, W.; Humair, T.; Hushchyn, M.; Hussain, N.; Hutchcroft, D. E.; Idzik, M.; Ilten, P.; Jacobsson, R.; Jaeger, A.; Jalocha, J.; Jans, E.; Jawahery, A.; Jiang, F.; John, M.; Johnson, D.; Jones, C. R.; Joram, C.; Jost, B.; Jurik, N.; Kandybei, S.; Kanso, W.; Karacson, M.; Kariuki, J. M.; Karodia, S.; Kecke, M.; Kelsey, M. H.; Kenyon, I. R.; Kenzie, M.; Ketel, T.; Khairullin, E.; Khanji, B.; Khurewathanakul, C.; Kirn, T.; Klaver, S.M.; Klimaszewski, K.; Koliiev, S.; Kolpin, M.; Komarov, I.; Koopman, R. F.; Koppenburg, P.; Kosmyntseva, A.; Kozachuk, A.; Kozeiha, M.; Kravchuk, L.; Kreplin, K.; Kreps, M.; Krokovny, P.; Kruse, F.; Krzemien, W.; Kucewicz, W.; Kucharczyk, M.; Kudryavtsev, V.; Kuonen, A. K.; Kurek, K.; Kvaratskheliya, T.; Lacarrere, D.; Lafferty, G. D.; Lai, A.; Lanfranchi, G.; Langenbruch, C.; Latham, T. E.; Lazzeroni, C.; Le Gac, R.; van Leerdam, J.; Lees, J. P.; Leflat, A.; Lefrançois, J.; Lefèvre, R.; Lemaitre, F.; Lemos Cid, E.; Leroy, O.; Lesiak, T.; Leverington, B.; Li, Y.; Likhomanenko, T.; Lindner, R.; Linn, S.C.; Lionetto, F.; Liu, B.; Liu, X.; Loh, D.; Longstaff, I.; Lopes, J. H.; Lucchesi, D.; Lucio Martinez, M.; Luo, H.; Lupato, A.; Luppi, E.; Lupton, O.; Lusiani, A.; Lyu, X.; Machefert, F.; Maciuc, F.; Maev, O.; Maguire, K.; Malde, S.; Malinin, A.; Maltsev, T.; Manca, G.; Mancinelli, G.; Manning, P.; Maratas, J.; Marchand, J. F.; Marconi, U.; Marin Benito, C.; Marino, P.; Marks, J.; Martellotti, G.; Martin, M.; Martinelli-Boneschi, F.; Martinez-Santos, D.; Martinez-Vidal, F.; Martins Tostes, D.; Massacrier, L. M.; Massafferri, A.; Matev, R.; Mathad, A.; Mathe, Z.; Matteuzzi, C.; Mauri, A.; Maurin, B.; Mazurov, A.; McCann, M.; McCarthy, J.; Mcnab, A.; McNulty, R.; Meadows, B. T.; Meier, F.; Meissner, M.; Melnychuk, D.; Merk, M.; Merli, A.; Michielin, E.; Milanes, D. A.; Minard, M. N.; Mitzel, D. S.; Mogini, A.; Molina Rodriguez, J.; Monroy, I. A.; Monteil, S.; Morandin, M.; Morawski, P.; Mordà, A.; Morello, M. J.; Moron, J.; Morris, A. B.; Mountain, R.; Muheim, F.; Mulder, M.; Mussini, M.; Müller, D.; Müller, J.; Müller, Karl; von Müller, L.; Naik, P.; Nakada, T.; Nandakumar, R.; Nandi, A.; Nasteva, I.; Needham, M.; Neri, N.; Neubert, S.; Neufeld, N.; Neuner, M.; Nguyen, A. D.; Nguyen, T. D.; Nguyen-Mau, C.; Nieswand, S.; Niet, R.; Nikitin, N.; Nikodem, T.; Novoselov, A.; O’Hanlon, D. P.; Oblakowska-Mucha, A.; Obraztsov, V.; Ogilvy, S.; Oldeman, R.; Onderwater, C. J.G.; Otalora Goicochea, J. M.; Otto, E.A.; Owen, R.P.; Oyanguren, A.; Pais, P. R.; Palano, A.; Palombo, F.; Palutan, M.; Panman, J.; Papanestis, A.; Pappagallo, M.; Pappalardo, L.L.; Parker, W.S; Parkes, C.; Passaleva, G.; Pastore, A.; Patel, G. D.; Patel, M.; Patrignani, C.; Pearce, D.A.; Pellegrino, A.; Penso, G.; Pepe Altarelli, M.; Perazzini, S.; Perret, P.; Pescatore, L.; Petridis, K.; Petrolini, A.; Petrov, A.; Petruzzo, M.; Picatoste Olloqui, E.; Pietrzyk, B.; Pikies, M.; Pinci, D.; Pistone, A.; Piucci, A.; Playfer, S.; Plo Casasus, M.; Poikela, T.; Polci, F.; Poluektov, A.; Polyakov, I.; Polycarpo, E.; Pomery, G. J.; Popov, A.; Popov, D.; Popovici, B.; Poslavskii, S.; Potterat, C.; Price, M. E.; Price, J.D.; Prisciandaro, J.; Pritchard, C.A.; Prouve, C.; Pugatch, V.; Puig Navarro, A.; Punzi, G.; Qian, Y.W.; Quagliani, R.; Rachwal, B.; Rademacker, J. H.; Rama, M.; Ramos Pernas, M.; Rangel, M. S.; Raniuk, I.; Ratnikov, F.; Raven, G.; Redi, F.; Reichert, S.; dos Reis, A. C.; Remon Alepuz, C.; Renaudin, V.; Ricciardi, S.; Richards, J.S.; Rihl, M.; Rinnert, K.; Rives Molina, V.; Robbe, P.; Rodrigues, A. B.; Rodrigues, L.E.T.; Rodriguez Lopez, J. A.; Rodriguez Perez, P.; Rogozhnikov, A.; Roiser, S.; Rollings, A.; Romanovskiy, V.; Romero Vidal, A.; Ronayne, J. W.; Rotondo, M.; Rudolph, M. S.; Ruf, T.; Ruiz Valls, P.; Saborido Silva, J. J.; Sadykhov, E.; Sagidova, N.; Saitta, B.; Salustino Guimaraes, V.; Sanchez Mayordomo, C.; Sanmartin Sedes, B.; Santacesaria, R.; Santamarina Rios, C.; Santimaria, M.; Santovetti, E.; Sarti, A.; Satriano, C.; Satta, A.; Saunders, D. M.; Savrina, D.; Schael, S.; Schellenberg, M.; Schiller, M.; Schindler, R. H.; Schlupp, M.; Schmelling, M.; Schmelzer, T.; Schmidt, B.; Schneider, O.; Schopper, A.; Schubert, K.; Schubiger, M.; Schune, M. H.; Schwemmer, R.; Sciascia, B.; Sciubba, A.; Semennikov, A.; Sergi, A; Serra, N.; Serrano, J.; Sestini, L.; Seyfert, P.; Shapkin, M.; Shapoval, I.; Shcheglov, Y.; Shears, T.; Shekhtman, L.; Shevchenko, V.; Siddi, B. G.; Silva Coutinho, R.; Silva de Oliveira, L.; Simi, G.; Simone, S.; Sirendi, M.; Skidmore, N.; Skwarnicki, T.; Smith, E.; Smith, I. T.; Smith, J; Smith, M.; Snoek, H.; Sokoloff, M. D.; Soler, F. J. P.; Souza De Paula, B.; Spaan, B.; Spradlin, P.; Sridharan, S.; Stagni, F.; Stahl, M.; Stahl-Zeng, J.; Stefko, P.; Stefkova, S.; Steinkamp, O.; Stemmle, S.; Stenyakin, O.; Stevenson-Moore, P.; Stoica, S.; Stone, S.; Storaci, B.; Stracka, S.; Straticiuc, M.; Straumann, U.; Sun, L.; Sutcliffe, W.; Swientek, K.; Syropoulos, V.; Szczekowski, M.; Szumlak, T.; T’Jampens, S.; Tayduganov, A.; Tekampe, T.; Tellarini, G.; Teubert, F.; Thomas, E.; van Tilburg, J.; Tilley, M. J.; Tisserand, V.; Tobin, M. N.; Tolk, S.; Tomassetti, L.; Tonelli, D.; Topp-Joergensen, S.; Toriello, F.; Tournefier, E.; Tourneur, S.; Trabelsi, K.; Traill, M.; Tran, N.T.M.T.; Tresch, M.; Trisovic, A.; Tsaregorodtsev, A.; Tsopelas, P.; Tully, M.A.; Tuning, N.; Ukleja, A.; Ustyuzhanin, A.; Uwer, U.; Vacca, C.; Vagnoni, V.; Valassi, A.; Valat, S.; Valenti, G.; Vallier, A.; Vazquez Gomez, R.; Vazquez Regueiro, P.; Vecchi, S.; van Veghel-Plandsoen, M.M.; Velthuis, M.J.; Veltri, M.; Veneziano, G.; Venkateswaran, A.; Vernet, M.; Vesterinen, M.; Viaud, B.; Vieira, D.; Vieites Diaz, M.; Viemann, H.; Vilasis-Cardona, X.; Vitti, M.; Volkov, V.; Vollhardt, A.; Voneki, B.; Vorobyev, A.; Vorobyev, V.; Voß, C.; de Vries, J. A.; Vázquez Sierra, C.; Waldi, R.; Wallace, C.; Wallace, R.; Walsh, John; Wang, J.; Ward, D. R.; Wark, H. M.; Watson, N. K.; Websdale, D.; Weiden, A.; Whitehead, M.; Wicht, J.; Wilkinson, G.; Wilkinson, M.; Williams, M.; Williams, M.P.; Williams, M.; Williams, T.; Wilson, J.F.; Wimberley, J.; Wishahi, J.; Wislicki, W.; Witek, M.; Wormser, G.; Wotton, S. A.; Wraight, K.; Wyllie, K.; Xie, Y.; Xing, Z.; Xu, Z.; Yang, Z.; Yin, H; Yu, J.; Yuan, X.; Yushchenko, O.; Zarebski, K. A.; Zavertyaev, M.; Zhang, L.; Zhang, Y.; Zhang, Y.; Zhelezov, A.; Zheng, Y.; Zhokhov, A.; Zhu, X.; Zhukov, V.; Zucchelli, S.

    2017-01-01

    The decays B +→ J / ψ 3 π +2 π - and B +→ ψ (2S) π +π +π - are observed for the first time using a data sample corresponding to an integrated luminosity of 3.0 fb- 1, collected by the LHCb experiment in proton–proton collisions at the centre-of-mass energies of 7 and 8TeV. The branching fractions

  17. Electrical properties and conduction mechanism of [C2H5NH3]2CuCl4 compound

    Science.gov (United States)

    Mohamed, C. Ben; Karoui, K.; Jomni, F.; Guidara, K.; Rhaiem, A. Ben

    2015-02-01

    The [(C2H5)NH3]2CuCl4 compound was prepared and characterized by several technique: the X-ray powder diffraction confirms the purity of the synthetized compound, the differential scanning calorimetric show several phase transitions at 236 K, 330 K, 357 K and 371 K, the dialectical properties confirms the ferroelectric-paraelectric phase transition at 238 K, which is reported by V. Kapustianyk et al. (2007) [1]. The two semi-circles observed in the complex impedance identify the presence of the grain interior and grain boundary contributions to the electrical response in this material. The equivalent circuit is modeled by a combination series of two parallel RP-CPE circuits. The temperature dependence of the alternative current conductivity (σg) and direct current conductivity (σdc) confirm the observed transitions in the calorimetric study. The (AC) electrical conduction in [(C2H5)NH3]2CuCl4 was studied by two processes that can be attributed to a hopping transport mechanism: the non-overlapping small polaron tunneling (NSPT) model in phase III and the correlated barrier hopping (CBH) model in phases I, II, IV, V and VI.

  18. Crystal and magnetic structure of TbFe{sub 0.25}Ge{sub 2} compound

    Energy Technology Data Exchange (ETDEWEB)

    Gil, A., E-mail: a.gil@ajd.czest.pl [Faculty of Mathematics and Natural Sciences, Jan Długosz University in Częstochowa, Armii Krajowej 13/15, 42-200 Częstochowa (Poland); Hoser, A. [Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, 14-109 Berlin (Germany); Penc, B.; Szytuła, A. [M. Smoluchowski Institute of Physics, Jagiellonian University, Reymonta 4, 30-059 Kraków (Poland)

    2013-10-15

    The crystal and magnetic structure of polycrystalline TbFe{sub 0.25}Ge{sub 2} sample have been determined. X-ray and neutron diffraction studies indicate that this compound has the orthorhombic CeNiSi{sub 2}-type crystal structure (space group Cmcm). The magnetic ordering, based on the neutron diffraction data in low temperature, is described by two components: a collinear antiferromagnetic G-type and a cosine-wave modulated one. In the collinear G-type structure the Tb magnetic moment is equal to 3.81(5) µ{sub B} and it is parallel to the c-axis. The modulated structure is described by the propagation vector k=(0.460(8), 0, 0.305(1)), the Tb magnetic moment equals 7.75(8) µ{sub B,} lies in b–c and forms an angle 23(2)° with the c-axis. The collinear component decreases to zero at 22.6 K while the modulated one at 190.8 K. - Highlights: • We determine crystal and magnetic structure of TbFe{sub 0.25}Ge{sub 2} compound. • We compare the results with other TbT{sub x}Ge{sub 2} compounds. • We observe the complex magnetic structure in TbFe{sub 0.25}Ge{sub 2} with two components: collinear and cosine-wave modulated. • T (3d) element have got significant influence on the interactions in Tb sublattice.

  19. Sterically crowded monomeric neutral bis(benzamidinato) compounds of aluminium, [PhC(NSiMe(3))(2)](2)AlX (X=Cl, H); X-ray crystal structure of [PhC(NSiMe(3))(2)]2AlH

    NARCIS (Netherlands)

    Duchateau, R; Meetsma, A; Teuben, JH

    1996-01-01

    AlCl3 reacts with [PhC(NSiMe(3))(2)]Li(OEt(2)) to afford the bis(N,N'-bis(trimethylsilyl)benzamidinato)aluminium chloro compound which, on treatment with KBEt(3)H, yields the structurally characterized monomeric hydride derivative, [PhC(NSiMe(3))(2)]2AlH, whose reactivity towards unsaturated

  20. Synthesis and crystal structure of hydrogen phosphites RbH2PO3, CsH2PO3, and TlH2PO3

    International Nuclear Information System (INIS)

    Kosterina, E.V.; Troyanov, S.I.; Kemnits, Eh.; Aslanov, L.A.

    2001-01-01

    The crystal acid phosphites RbH 2 PO 3 , CsH 2 PO 3 and TlH 2 PO 3 were separated during reaction of Rb, Cs and Tl carbonates with phosphorous acid solution. The crystal structure of the compounds was analyzed by X-ray diffraction method at 150 K. CsH 2 PO 3 has a monoclinic system, a = 7.930(2), b = 8.929(2), c = 13.163(3) A, β = 104.84(3) Deg, V = 900.9(4) A 3 , Z 8, sp. gr. P2 1 /c, R 1 = 0.239. In the structure hydrogen bonds integrate the PHO 3 tetrahedrons in the unlimited zigzag chains [HPHO 3 ] n n- laying at the layers, which are alternate to the layers of metal cations. The layers of anion chains have a wavy form [ru

  1. Geranylated 2-arylbenzofurans from Morus alba var. tatarica and their α-glucosidase and protein tyrosine phosphatase 1B inhibitory activities.

    Science.gov (United States)

    Zhang, Ya-Long; Luo, Jian-Guang; Wan, Chuan-Xing; Zhou, Zhong-Bo; Kong, Ling-Yi

    2014-01-01

    Ten new geranylated 2-arylbenzofuran derivatives, including two monoterpenoid 2-arylbenzofurans (1 and 2), two geranylated 2-arylbenzofuran enantiomers (3a and 3b), and six geranylated 2-arylbenzofurans (4-9), along with four known 2-arylbenzofurans (10-13) were isolated from the root bark of Morus alba var. tatarica. Their structures and relative configurations were established on the basis of spectroscopic data analysis. Compounds 3-7 with one asymmetric carbon at C-7″ were supposed to be enantiomeric mixtures confirmed by chiral HPLC analysis, and the absolute configurations of each enantiomer in 3-7 were determined by Rh2(OCOCF3)4-induced CD and Snatzke's method. The enantiomers with the substituting group at C-2' exhibited better resolutions on a Chiralpak AD-H column than those with the substituting group at C-4'. Compounds 1-7, 10, 11 and 13, showed α-glucosidase inhibitory activities with IC50 values of 11.9-131.9 μM, and compounds 1 and 9-13 inhibited protein tyrosine phosphatase 1B (PTP1B) with IC50 values of 7.9-38.1 μM. Copyright © 2013 Elsevier B.V. All rights reserved.

  2. The fate of atmospheric phosgene and the stratospheric chlorine loadings of its parent compounds: CCl4, C2Cl4, C2HCL3, CH3CCl3, and CHCl3

    Science.gov (United States)

    Kindler, T. P.; Chameides, W. L.; Wine, P. H.; Cunnold, D. M.; Alyea, F. N.; Franklin, J. A.

    1995-01-01

    A study of the tropospheric and stratospheric cycles of phosgene is carried out to determine its fate and ultimate role in controlling the ozone depletion potentials of its parent compounds. Tropospheric phosgene is produced from the OH-initiated oxidation of C2Cl4, CH3CCl3, CHCl3, and C2HCl3. Simulations using a two-dimensional model indicate that these processes produce about 90 pptv/yr of tropospheric phosgene with an average concentration of about 18 pptv, in reasonable agreement with observations. We estimate a residence time of about 70 days for tropospheric phosgene, with the vast majority being removed by hydrolysis in cloudwater. Only about 0.4% of the phosgene produced in the troposphere avoids wet removal and is transported to the stratosphere, where its chlorine can be released to participate in the catalytic destruction of ozone. Stratospheric phosgene is produced from the photochemical degradation of CCl4, C2Cl4, CHCl3, and CH3CCl3 and is removed by photolysis and downward transport to the troposphere. Model calculations, in good agreement with observations, indicate that these processes produce a peak stratospheric concentration of about 25-30 pptv at an altitude of about 25 km. In contrast to tropospheric phosgene, stratospheric phosgene is found to have a lifetime against photochemical removal of the order of years. As a result, a significant portion of the phosgene that is produced in the stratosphere is ultimately returned to the troposphere, where it is rapidly removed by clouds. This phenomenon effectively decreases the amount of reactive chlorine injected into the stratosphere and available for ozone depletion from phosgene's parent compounds. A similar phenomenon due to the downward transport of stratospheric COFCl produced from CFC-11 is estimated to cause a 7% decrease in the amount of reactive chlorine injected into the stratosphere from this compound. Our results are potentially sensitive to a variety of parameters, most notably the rate

  3. Crystal structure of the Ce2Ni2Zn15 compound

    International Nuclear Information System (INIS)

    Opainich, I.M.; Pavlyuk, V.V.; Bodak, O.I.; Cherny, R.; Yvon, K.

    1996-01-01

    A structure of a new ternary compound of the composition Ce2Ni2Zn15 (sp.gr.R3-barm,a=0.9080(3) nm, c=1.3294(3) nm) was determined on single-crystal and powder specimens. The study was performed on a Philips PW1100 automatic diffractometer and a DRON-4.07 powder diffractometer. The Ce2Ni2Zn15 compound is crystallized in the Ce2Al2Co15 structure type with the aluminum positions being occupied by nickel and cobalt positions being occupied by zinc

  4. 2-(2-Oxo-1,4-dihydro-2H-quinazolin-3-yl)- and 2-(2,2-dioxo-1,4-dihydro-2H-2lambda6-benzo[1,2,6]thiadiazin-3-yl)-N-hydroxy-acetamides as potent and selective peptide deformylase inhibitors.

    Science.gov (United States)

    Apfel, C; Banner, D W; Bur, D; Dietz, M; Hubschwerlen, C; Locher, H; Marlin, F; Masciadri, R; Pirson, W; Stalder, H

    2001-06-07

    Potent, selective, and structurally new inhibitors of the Fe(II) enzyme Escherichia coli peptide deformylase (PDF) were obtained by rational optimization of the weakly binding screening hit (5-chloro-2-oxo-1,4-dihydro-2H-quinazolin-3-yl)-acetic acid hydrazide (1). Three-dimensional structural information, gathered from Ni-PDF complexed with 1, suggested the preparation of two series of related hydroxamic acid analogues, 2-(2-oxo-1,4-dihydro-2H-quinazolin-3-yl)-N-hydroxy-acetamides (A) and 2-(2,2-dioxo-1,4-dihydro-2H-2lambda(6)-benzo[1,2,6]thiadiazin-3-yl)-N-hydroxy-acetamides (B), among which potent PDF inhibitors (37, 42, and 48) were identified. Moreover, two selected compounds, one from each series, 36 and 41, showed good selectivity for PDF over several endoproteases including matrix metalloproteases. However, these compounds showed only weak antibacterial activity.

  5. Neutron scattering study on R2PdSi3 (R=Ho,Er,Tm) compounds

    International Nuclear Information System (INIS)

    Tang, Fei

    2010-01-01

    Previous studies on the family of inter-metallic rare-earth compounds R 2 PdSi 3 revealed multifaceted magnetic properties, for instance, spin-glass like behavior. Experimental observations include: Signs of a crystallographic superstructure, complicated magnetic structures both in zero field and in applied magnetic fields as well as a generic phase in applied fields for compounds in the series with the heavy rare-earths R=Gd, Tb, Dy, Ho, Er and Tm. This thesis expands the studies on the magnetic properties of R 2 PdSi 3 employing mainly neutron scattering on single crystals with the focus on the compounds with R=Ho, Er and Tm. A detailed analysis of the crystallographic superstructure using modulation wave approach and group theory is presented. The resulting structure implies the existence of two different rare-earth sites with reduced symmetry and an arrangement of the different sites according to sequences as determined by the superstructure. It is shown that the reduced symmetry of the rare-earth sites is explicitly observed in the energy spectra of inelastic neutron scattering. The results on the magnetic structures and excitations are shown and discussed in the framework of the superstructure model. Specifically the generic phase in applied fields is interpreted as a direct consequence of the crystallographic superstructure. It is rather unusual that a crystallographic superstructure is playing such a decisive, and through the field dependence also tunable role in determining the magnetic properties as observed in R 2 PdSi 3 . The mediating interactions between the crystallographic part and the magnetic part of the system are discussed. (orig.)

  6. Electronic structure of A15 compounds

    International Nuclear Information System (INIS)

    Pickett, W.E.

    1980-01-01

    For the past twenty-five years compounds with the A15 crystal structure have dominated the class of high temperature superconductors. The crystal structure of an A15 compound A 3 B is cubic (space group O/sub h/ 3 ). However, the site symmetry (D/sub 2d/) of the A atoms is much lower than cubic, an unusual occurrence in cubic binary compounds. Variations on this theme have supplied the basis of many theoretical models of the anomalous temperature (T) dependence of normal state properties and the low temperature cubic reversible tetragonal structural transformations which accompany high values of T/sub c/ in A15 compounds. In this paper results of self-consistent pseudopotential band structure calculations are used to assess some important aspects of the unique and unusual behavior in A15 compounds: (1) the role of the B atom in determining the overall electronic structure will be shown to be important; (2) the effect of the low site symmetry of the A atom on the charge density and potential will be assessed; and (3) the bonding will be shown to be metallic-covalent with no significant A-B charge transfer

  7. Proposed Oral Reference Dose (RfD) for Barium and Compounds (Final Report, 2004)

    Science.gov (United States)

    This document is the final report from the 2004 external peer review of the Proposed Oral Reference Dose (RfD) for Barium and Compounds, prepared by the U.S. Environmental Protection Agency (EPA), National Center for Environmental Assessment (NCEA), for the Integrated Risk...

  8. Phenolic Compounds from Belamcanda chinensis Seeds

    Directory of Open Access Journals (Sweden)

    Ying-Ying Song

    2018-03-01

    Full Text Available Two new sucrose derivatives, namely, belamcanosides A (1 and B (2, together with five other known compounds (3−7, were isolated from the seeds of Belamcanda chinensis (L. DC. Their structures were identified based on spectroscopic data. Especially, the absolute configurations of fructose and glucose residues in 1 and 2 were assigned by acid hydrolysis, followed by derivatization and gas chromatography (GC analysis. Among the known compounds, (−-hopeaphenol (3, (+-syringaresinol (4, and quercetin (5, were isolated from B. chinensis for the first time. In addition, biological evaluation of 1 and 2 against cholesterol synthesis and metabolism at the gene level was carried out. The results showed that compounds 1 and 2 could regulate the expression of cholesterol synthesis and metabolism-associated genes, including 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR, squalene epoxidase (SQLE, low density lipoprotein receptor (LDLR, and sortilin (SORT1 genes in HepG2 cells.

  9. Synthesis and Molecular Structures of Two [1,4-bis(3-pyridyl-2,3-diazo-1,3-butadiene]-dichloro-Zn(II Coordination Polymers

    Directory of Open Access Journals (Sweden)

    Hsin-Ta Wang

    2006-08-01

    Full Text Available Two novel coordination polymers with 3D metal-organic frameworks (MOFs have been synthesized by reacting 1,4-bis(3-pyridyl-2,3-diazo-1,3-butadiene (L with zinc dichloride. Both compounds have the same repeating unit consisting of a distorted tetrahedral Zn(II center coordinated by two chlorides and two pyridyl nitrogen atoms of two bridging bismonodentate L ligands, however, different structural conformations have been found, one forming a helical chain and the other producing a square-wave chain. The intermolecular C−H···Cl hydrogen bonds in 1 and 2 play important roles in the formation of three-dimensional coordination polymers. Compound 1 crystallized in an orthorhombic space group Pna21 with a = 7.9652(3, b = 21.4716(7, c = 8.2491(3Å, V = 1410.81(9 Å 3 and Z = 4. Compound 2 crystallized in a monoclinic space group P21/n with a = 9.1752(3, b = 14.5976(4, c = 10.3666(3 Å , β = 98.231(2°, V = 1374.16(7 Å 3 and Z = 4.

  10. Standard and reference materials for environmental science. Part 2. Technical memo

    Energy Technology Data Exchange (ETDEWEB)

    Cantillo, A.Y.

    1995-11-01

    This is the fourth edition of the catalog of reference materials suited for use in environmental science, originally compiled in 1986 for NOAA, IOC, and UNEP. The catalog lists more than 1200 reference materials from 28 producers and contains information about their proper use, sources, availability, and analyte concentrations. Indices are included for elements, isotopes, and organic compounds, as are cross references to CAS registry numbers, alternate names, and chemical structures of selected organic compounds.

  11. 2-(5-Fluoro-3-methylsulfanyl-1-benzofuran-2-ylacetic acid

    Directory of Open Access Journals (Sweden)

    Hong Dae Choi

    2009-08-01

    Full Text Available The title compound, C11H9FO3S, was prepared by alkaline hydrolysis of ethyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-ylacetate. In the crystal structure, the carboxyl groups are involved in intermolecular O—H...O hydrogen bonds, which link the molecules into centrosymmetric dimers. These dimers are further packed into stacks along the b axis by intermolecular C—H...O and C—H...F interactions.

  12. A 5 V-to-3.3 V CMOS Linear Regulator with Three-Output Temperature-Independent Reference Voltages

    Directory of Open Access Journals (Sweden)

    San-Fu Wang

    2016-01-01

    Full Text Available This paper presents a 5 V-to-3.3 V linear regulator circuit, which uses 3.3 V CMOS transistors to replace the 5 V CMOS transistors. Thus, the complexity of the manufacturing semiconductor process can be improved. The proposed linear regulator is implemented by cascode architecture, which requires three different reference voltages as the bias voltages of its circuit. Thus, the three-output temperature-independent reference voltage circuit is proposed, which provides three accurate reference voltages simultaneously. The three-output temperature-independent reference voltages also can be used in other circuits of the chip. By using the proposed temperature-independent reference voltages, the proposed linear regulator can provide an accurate output voltage, and it is suitable for low cost, small size, and highly integrated system-on-chip (SoC applications. Moreover, the proposed linear regulator uses the cascode technique, which improves both the gain performance and the isolation performance. Therefore, the proposed linear regulator has a good performance in reference voltage to output voltage isolation. The voltage variation of the linear regulator is less than 2.153% in the temperature range of −40°C–120°C, and the power supply rejection ratio (PSRR is less than −42.8 dB at 60 Hz. The regulator can support 0~200 mA output current. The core area is less than 0.16 mm2.

  13. Synthesis and antibacterial activity of some new 3-hydroxy-2-naphthoic acid hydrazide derivatives for dyeing polyester fabrics

    Directory of Open Access Journals (Sweden)

    Abd El-Galil M. Khalil

    2016-03-01

    Full Text Available Dibenzobarallene was used as a key intermediate for the synthesis of 2-(3-hydroxy-2-naphthoyl-3,4,4a,5,10,10a-hexahydro-1H-5,10-benzenobenzo[g]phthalazine-1,4-dione (2. The previous compound was coupled with the appropriate diazonium chloride to give the corresponding 4-arylazo-2-naphthol derivatives 3a–l. Also, nitration, nitrosation and bromination of compound 2 afforded the corresponding nitro, nitroso and bromo derivatives 4–6, respectively. The synthesized compounds were established and evaluated as antibacterial agents. The results showed clearly that compounds 2, 3a, 3c, 3d, 3g, 3i, 4, 5 and 6 exhibited interesting high activities compared with reference drugs. Also, these compounds were applied to polyester as disperse dyes in which their color measurement and fastness properties were evaluated.

  14. Synthesis, crystal structure, thermal analysis and dielectric properties of [(C{sub 4}H{sub 9}){sub 4}N]{sub 3}Bi{sub 2}Cl{sub 9} compound

    Energy Technology Data Exchange (ETDEWEB)

    Trigui, W., E-mail: walatrigui@yahoo.fr; Oueslati, A.; Chaabane, I.; Hlel, F.

    2015-07-15

    A new organic–inorganic tri-tetrabutylammonium nonachlorobibismuthate(III) compound was prepared. It was found to crystallize in the monoclinic system (P2{sub 1}/n space group) with the following lattice parameters: a=11.32(2) Å, b=22.30(3) Å, c=28.53(2) Å and β=96.52(0)°. The [Bi{sub 2}Cl{sub 9}]{sup 3−} anions are surrounded by six [(C{sub 4}H{sub 9})N]{sup +} cations, forming an octahedral configuration. These octahedra are sharing corners in order to provide the tri-dimensional network cohesion. The differential scanning calorimetry reveals four order-disorder reversible phase transitions located at 214, 238, 434 and 477 K. The Raman and infrared spectra confirm the presence of both cationic [(C{sub 4}H{sub 9})N]{sup +} and anionic [Bi{sub 2}Cl{sub 9}]{sup 3−} parts. The dielectric parameters, real and imaginary dielectric permittivity (ε′ and ε″), and dielectric loss tangent (tg δ), were measured in the frequency range of 209 kHz–5 MHz at different temperatures. The variations of dielectric dispersion (ε') and dielectric absorption (ε″) with frequency show a distribution of relaxation times, which is probably related to the change in the dynamical state of the [(C{sub 4}H{sub 9}){sub 4}N]{sup +} cations and the [Bi{sub 2}Cl{sub 9}]{sup 3−} anions. - Graphical abstract: Projection of the atomic arrangement of the [(C{sub 4}H{sub 9}){sub 4}N]{sub 3}Bi{sub 2}Cl{sub 9} compound along the b axis. - Highlights: • The structure of the (TBA){sub 3}Bi{sub 2}Cl{sub 9} compound was solved and reported. • The cristal belongs to the monoclinic system with P2{sub 1}/n space group. • DSC discloses four order–disorder reversible phases transitions. • The temperature-dependent permittivity ε' and ε″ has been investigated.

  15. The First Example of an Organogallium Compound Containing a Ga-Te Bond: Synthesis, Properties and Molecular Structure of ((Me3CCH2)2GaTePh)2

    Science.gov (United States)

    1989-06-12

    Government *This document has been approved for public release and sale ; its distribution is unlimited S v r DL/1113/89/1 TECHNICAL REPORT DISTRIBUTION LIST...thermal parameter defined as (4/3) (a2B(1,1) + b2B (2,2) + c 2B(3,3) + ab(cos Y)B(1,2) + ac(cos B)B(1,3) + bc(cos a)B(2,3)]. -16- Captions for Figures

  16. Magnetic structure of the YbMn2SbBi compound

    International Nuclear Information System (INIS)

    Morozkin, A.V.; Manfrinetti, P.

    2011-01-01

    Graphical abstract: Display Omitted Research highlights: → A neutron diffraction investigation in zero applied field of La 2 O 2 S-type YbMn 2 SbBi shows antiferromagnetic ordering below 138(3) K and ferrimagnetic ordering below 112(3) K. → Between 138 and 112 K, the magnetic structure of YbMn 2 SbBi consists of antiferromagnetically coupled ab-plane magnetic moments of the manganese atoms (D 1d magnetic point group). → Below 112(3) K, the magnetic structure of YbMn 2 SbBi becames the sum antiferromagnetic component with D 1d magnetic point group and ferromagnetic one with C 2 magnetic point group. → The magnitude of Yb and Mn magnetic moments in YbMn 2 SbBi at 2 K (M Yb = 3.6(2) μ B , M Mn = 3.5(2) μ B ) correspond to the trivalent state of the Yb ions and tetravalent state of the Mn ions. - Abstract: A neutron diffraction investigation has been carried out on the trigonal La 2 O 2 S-type (hP5, space group P3-bar ml, No. 164; also CaAl 2 Si 2 -type) YbMn 2 SbBi intermetallic compound. The YbMn 2 SbBi presents antiferromagnetic ordering below 138(3) K and ferrimagnetic ordering below 112(3) K. Between 138 and 112 K, the magnetic structure of YbMn 2 SbBi consists of antiferromagnetically coupled ab-plane magnetic moments of the manganese atoms (D 1d magnetic point group). Below 112(3) K, the ferromagnetic components of Yb and Mn begin to develop, and the magnetic structure of YbMn 2 SbBi becames the sum antiferromagnetic component with D 1d magnetic point group and ferromagnetic one with C 2 magnetic point group. The magnitude of Yb and Mn magnetic moments in YbMn 2 SbBi at 2 K (M Yb = 3.6(2) μ B , M Mn = 3.5(2) μ B ) correspond to the trivalent state of the Yb ions and tetravalent state of the Mn ions.

  17. Crystal structure of CsTb(PO3)4 compound

    International Nuclear Information System (INIS)

    Palkina, K.K.; Maksimova, S.I.; Kuznetsov, V.G.; Chibiskova, N.T.

    1978-01-01

    The X-ray structural study of compounds of the CsLn(PO 3 ) 4 series has been made. Found is the presence of two structural types for CsPr(PO 3 ) 4 (cubic and monoclinic modifications), one type for CsNd(PO 3 ) 4 (cubic modification) and for CsTb(PO 3 ) 4 (monoclinic modification). For the CsTb(PO 3 ) 4 monocrystal the lattice parameters are determined: a=7.032 +- 0.001; b=8.705 +- 0.001; c=9.051 +- 0.001 A; α=90 deg, β=90 deg, γ=100 deg, Z=2, V=545.68 A 3 , dsub(exp)=3.70 g/cm 3 . The structure character is presented as infinite chains of (PO 4 ) tetrahedrons, stretched along the ''C'' period. Tb and Cs atoms are rounded by 8 atoms of oxygen. Tb polyhedron are irregular octaapexes or strongly deformed tetragonal antiprisms. Tb-Tb shortest distance is 6.59 A

  18. New Benzimidazole-1,2,4-Triazole Hybrid Compounds: Synthesis, Anticandidal Activity and Cytotoxicity Evaluation

    Directory of Open Access Journals (Sweden)

    Hülya Karaca Gençer

    2017-03-01

    Full Text Available Owing to the growing need for antifungal agents, we synthesized a new series 2-((5-(4-(5-substituted-1H-benzimidazol-2-ylphenyl-4-substituted-4H-1,2,4-triazol-3-ylthio-1-(substitutedphenylethan-1-one derivatives, which were tested against Candida species. The synthesized compounds were characterized and elucidated by FT-IR, 1H-NMR, 13C-NMR and HR-MS spectroscopies. The synthesized compounds were screened in vitro anticandidal activity against Candida species by broth microdiluation methods. In vitro cytotoxic effects of the final compounds were determined by MTT assay. Microbiological studies revealed that compounds 5m, 5o, 5r, 5t, 5y, 5ab, and 5ad possess a good antifungal profile. Compounds 5w was the most active derivative and showed comparable antifungal activity to those of reference drugs ketoconazole and fluconazole. Cytotoxicity evaluation of compounds 5m, 5o, 5r, 5w, 5y, 5ab and 5ad showed that compounds 5w and 5ad were the least cytotoxic agents. Effects of these two compounds against ergosterol biosynthesis were observed by LC-MS-MS method, which is based on quantification of ergosterol level in C. albicans. Compounds 5w and 5d inhibited ergosterol biosynthesis concentration dependently. A fluorescence microscopy study was performed to visualize effect of compound 5w against C. albicans at cellular level. It was determined that compound 5w has a membrane damaging effect, which may be related with inhibition of biosynthesis of ergosterol.

  19. One-dimensional ferromagnetic array compound [Co3(SBA)2(OH)2(H2O)2]n, (SBA = 4-sulfobenzoate)

    Science.gov (United States)

    Honda, Zentaro; Nomoto, Naoyuki; Fujihara, Takashi; Hagiwara, Masayuki; Kida, Takanori; Sawada, Yuya; Fukuda, Takeshi; Kamata, Norihiko

    2018-06-01

    We report on the syntheses, crystal structure, and magnetic properties of the transition metal coordination polymer [Co3(SBA)2(OH)2(H2O)2]n, (SBA = 4-sulfobenzoate) in which CoO6 octahedra are linked through their edges, forming one-dimensional (1D) Co(II) arrays running along the crystal a-axis. These arrays are further perpendicularly bridged by SBA ligand to construct a three-dimensional framework. Its magnetic properties have been investigated, and ferromagnetic interactions within the arrays have been found. From heat capacity measurements, we have found that this compound exhibits a three-dimensional ferromagnetic phase transition at TC = 1.54 K, and the specific heat just above TC shows a Schottky anomaly which originates from an energy gap caused by uniaxial magnetic anisotropy. These results suggest that [Co3(SBA)2(OH)2(H2O)2]n consists of weakly coupled 1D ferromagnetic Ising arrays.

  20. Specific heat of Nb3Sn and V2Zr compounds irradiated with high fluences fast neutrons

    International Nuclear Information System (INIS)

    Kar'kin, A.E.; Mirmel'shtejn, A.V.; Arkhipov, V.E.; Goshchitskij, B.N.

    1987-01-01

    Specific heat of Nb 3 Sn (structure A15) and V 2 Zr (C15) specimens irradiated with high fluences of bast neutrons has been measured. It is shown that in these compounds the temperature reduction of superconducting transition T c under neutron irradiation is accompanied with high decrease of N(E F ). Phonon spectrum of the irradiated V 2 Zr (amorphous phase) on the whole is harder, than at an initial state, for irradiated Nb 3 Sn state (disordered crystalline structure) phonon spectrum is differ weakly from initial one. General regularities of parameter change of electron and phonon subsystems for A15 compounds investigated here and earlier (V 3 Si, Mo 3 Si, Mo 3 Ge) have been analysed