New superhindered polydentate polyphosphine ligands P(CH2CH2P(t)Bu2)3, PhP(CH2CH2P(t)Bu2)2, P(CH2CH2CH2P(t)Bu2)3, and their ruthenium(II) chloride complexes.

Science.gov (United States)

Gilbert-Wilson, Ryan; Field, Leslie D; Bhadbhade, Mohan M

2012-03-05

The synthesis and characterization of the extremely hindered phosphine ligands, P(CH(2)CH(2)P(t)Bu(2))(3) (P(2)P(3)(tBu), 1), PhP(CH(2)CH(2)P(t)Bu(2))(2) (PhP(2)P(2)(tBu), 2), and P(CH(2)CH(2)CH(2)P(t)Bu(2))(3) (P(3)P(3)(tBu), 3) are reported, along with the synthesis and characterization of ruthenium chloro complexes RuCl(2)(P(2)P(3)(tBu)) (4), RuCl(2)(PhP(2)P(2)(tBu)) (5), and RuCl(2)(P(3)P(3)(tBu)) (6). The bulky P(2)P(3)(tBu) (1) and P(3)P(3)(tBu) (3) ligands are the most sterically encumbered PP(3)-type ligands so far synthesized, and in all cases, only three phosphorus donors are able to bind to the metal center. Complexes RuCl(2)(PhP(2)P(2)(tBu)) (5) and RuCl(2)(P(3)P(3)(tBu)) (6) were characterized by crystallography. Low temperature solution and solid state (31)P{(1)H} NMR were used to demonstrate that the structure of RuCl(2)(P(2)P(3)(tBu)) (4) is probably analogous to that of RuCl(2)(PhP(2)P(2)(tBu)) (5) which had been structurally characterized.

Actividad química de los ligandos puente difósforo y difosfenilo en los complejos binucleares (Mo2Cp2(n-PCy2) (n-K2:K2-P2)(CO)2)-y (Mo2Cp2(n-PCy2)(n-K2:K2-P2Me)(CO)2)

OpenAIRE

Lozano Rivera, Raquel

2015-01-01

El trabajo de investigación que se recoge en la presente Memoria comprende un amplio estudio de la reactividad de complejos metálicos binucleares con ligandos puente difósforo y metildifosfenilo procedentes de la activación directa del fósforo blanco. Por un lado, se ha llevado a cabo un amplio análisis del comportamiento químico de la especie aniónica [Mo2Cp2(¿-PCy2)(¿-¿2:¿2-P2)(CO)2]- frente a electrófilos de distinta naturaleza, tales como clorofosfinas y complejos metálicos generadores...

Chlorobis(2,2,2-trifluoroethoxy) and dichloro(2,2,2-trifluoroethoxy)-vanadium(III): synthesis and coordination chemistry

International Nuclear Information System (INIS)

Chadha, S.L.; Uppal, K.

1987-01-01

VCl(OCH 2 CF 3 ) 2 and VCl 2 (OCH 2 CF 3 ) have been synthesised. They form complexes with monodentate oxygen or nitrogen donor ligands. The magnetic moments for these complexes indicate antiferromagnetic interactions and their electronic spectra are consistent with octahedral coordination of V(III) involving chloride, organoxy ions and the ligands. The i.r. spectra support the alkoxy-bridged structure for these complexes in which the ligands are probably cis to each other. 1 H nmr spectrum of VCl(OCH 2 CF 3 ) 2 shows a sharp quartet suggesting a sharp exchange of terminal and bridging alkoxy groups. 19 F nmr spectra of the parent compounds also show a single sharp band. The mass spectra suggest a dimeric form for both compounds in vapour phase

Fermi surfaces of YRu2Si2 and LaRu2Si2

International Nuclear Information System (INIS)

Settai, R.; Ikezawa, H.; Toshima, H.; Takashita, M.; Ebihara, T.; Sugawara, H.; Kimura, T.; Motoki, K.; Onuki, Y.

1995-01-01

We have measured the de Haas-van Alphen effect of YRu 2 Si 2 and LaRu 2 Si 2 to clarify the Fermi surfaces and cyclotron masses. Main hole-Fermi surfaces of both compounds with a distorted ellipsoid shape are similar, occupying about half of the Brillouin zone. The small hole-Fermi surfaces with the shape of a rugby ball are three in number for LaRu 2 Si 2 , and one for YRu 2 Si 2 . An electron-Fermi surface consists of a doughnut like shape for LaRu 2 Si 2 , while a cylinder along the [001] direction and a multiply-connected shape exist for YRu 2 Si 2 . The cyclotron masses of YRu 2 Si 2 are a little larger than those of LaRu 2 Si 2 . ((orig.))

Study of the solubility, viscosity and density in Na+, Zn2+/Cl− − H2O, Na+ − Zn2+ − (H2PO2)− − H2O, Na+, Cl−/(H2PO2)− − H2O, and Zn2+, Cl−/(H2PO2)− − H2O ternary systems, and in Na+, Zn2+/Cl−, (H2PO2)−//H2O reciprocal quaternary system at 273.15 K

International Nuclear Information System (INIS)

Adiguzel, Vedat; Erge, Hasan; Alisoglu, Vahit; Necefoglu, Hacali

2014-01-01

Highlights: • The physicochemical properties of ternary and one quaternary have been studied. • Reciprocal quaternary systems’ solubility and phase equilibrium have been studied. • In all systems the solid phases have been found. • It was found that Zn(H 2 PO 2 ) 2 salt contains 70% of the general crystallization field. - Abstract: The solubility and the physicochemical properties (density, viscosity) in the Na-Zn- Cl-H 2 O), (Na + Zn + H 2 PO 2 + H 2 O), (Na + Cl + H 2 PO 2 + H 2 O), and (Zn + Cl + H 2 PO 2 + H 2 O) ternaries, and in Na + , Zn 2+ /Cl − , (H 2 PO 2 ) − //H 2 O reciprocal quaternary systems at T = 273.15 K were investigated by using the isothermal method. The diagrams of ternary salts systems, (NaCl + ZnCl 2 + H 2 O), (NaCl + NaH 2 PO 2 + H 2 O), (NaH 2 PO 2 + Zn(H 2 PO 2 ) 2 + H 2 O), (ZnCl 2 + Zn(H 2 PO 2 ) 2 + H 2 O), are plotted in figures 1–4. However, whole ions of reciprocal quaternary salt systems are plotted in figure 5. Additionally, the density and viscosity values of ternary systems vs. their corresponding composition values in weight per cent are plotted in figures 6–10. At the (i) (ZnCl 2 + Zn(H 2 PO 2 ) 2 + H 2 O), (ii) (NaCl + ZnCl 2 + H 2 O), (iii) (NaCl + NaH 2 PO 2 + H 2 O), (iv) (NaH 2 PO 2 + Zn(H 2 PO 2 ) 2 + H 2 O) ternary systems the solid phase compositions have been determined as: (i) Zn(H 2 PO 2 ) 2 ⋅ H 2 O, Zn(H 2 PO 2 ) 2 , ZnCl 2 ⋅ 2H 2 O, (ii) NaCl, 2NaCl ⋅ ZnCl 2 ⋅ 2H 2 O, and ZnCl 2 ⋅ 2H 2 O, (iii) NaCl and NaH 2 PO 2 ⋅ H 2 O, (iv) Zn(H 2 PO 2 ) 2 ⋅ H 2 O and NaH 2 PO 2 ⋅ H 2 O, respectively. On the other hand reciprocal quaternary system was observed as: ZnCl 2 ⋅ 2H 2 O, 2NaCl ⋅ ZnCl 2 ⋅ 2H 2 O, Zn(H 2 PO 2 ) 2 ⋅ H 2 O, NaH 2 PO 2 ⋅ H 2 O, NaCl. According to results, the least soluble salt was Zn(H 2 PO 2 ) 2 . The crystallization field of this salt, being the largest in comparison with those of other salts, occupied 70% of the general crystallization field

1-Methoxy-3-o-tolylbicyclo[2.2.2]oct-5-ene-2,2-dicarbonitrile

Directory of Open Access Journals (Sweden)

Orhan Büyükgüngör

2009-09-01

Full Text Available In the title compound, C18H18N2O, the cyclohexene and cyclohexane rings of the bicyclo[2.2.2]oct-5-ene unit adopt distorted boat conformations. In the crystal, molecules exist as C—H...N hydrogen-bonded centrosymmetric R22(14 dimers, which are further linked by C—H...π interactions.

4-Aza-1-azoniabicyclo[2.2.2]octane–2-aminobenzoate–2-aminobenzoic acid (1/1/1

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Hadi D. Arman

2011-11-01

Full Text Available A 4-aza-1-azoniabicyclo[2.2.2]octane cation, a 2-aminobenzoate anion and a neutral 2-aminobenzoic acid molecule comprise the asymmetric unit of the title compound, C6H13N2+·C7H6NO2−·C7H7NO2. An intramolecular N—H...O hydrogen bond occurs in the anion and in the neutral 2-aminobenzoic acid molecule. The cation provides a charge-assisted N—H...O hydrogen bond to the anion, and the 2-aminobenzoic acid molecule forms an O—H...N hydrogen bond to the unprotonated amino N atom in the cation. In this way, a three-component aggregate is formed. These are connected into a three-dimensional network by amino–carboxylate N—H...O hydrogen bonds. N—H...N hydrogen bonds are also observed.

Photolysis of H2O-H2O2 Mixtures: The Destruction of H2O2

Science.gov (United States)

Loeffler, M. J.; Fama, M.; Baragiola, R. A.; Carlson, R. W.

2013-01-01

We present laboratory results on the loss of H2O2 in solid H2O + H2O2 mixtures at temperatures between 21 and 145 K initiated by UV photolysis (193 nm). Using infrared spectroscopy and microbalance gravimetry, we measured the decrease of the 3.5 micrometer infrared absorption band during UV irradiation and obtained a photodestruction cross section that varies with temperature, being lowest at 70 K. We use our results, along with our previously measured H2O2 production rates via ionizing radiation and ion energy fluxes from the spacecraft to compare H2O2 creation and destruction at icy satellites by ions from their planetary magnetosphere and from solar UV photons. We conclude that, in many cases, H2O2 is not observed on icy satellite surfaces because the H2O2 photodestruction rate is much higher than the production rate via energetic particles, effectively keeping the H2O2 infrared signature at or below the noise level.

Bis(μ-biphenyl-2,2′-dicarboxylatobis[(2,2′-bipyridinecopper(II

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Zhe An

2009-04-01

Full Text Available The title compound, [Cu2(C14H8O42(C10H8N22], was obtained by solvothermal synthesis. The CuII atom is coordinated by one chelating 2,2′-bipyridine ligand and two carboxyl groups from different biphenyl-2,2′-dicarboxylate ligands, leading to a distorted octahedral environment. Each carboxylate group makes one short Cu—O bond [1.9608 (14 and 1.9701 (14 Å] and one longer Cu—O contact [2.4338 (17 and 2.5541 (17 Å] to each CuII atom. The biphenyl-2,2′-dicarboxylate ligands bridge between CuII atoms, forming a dinuclear complex around a crystallographic inversion centre.

SYNTHESIS AND STRUCTURAL CHARACTERISTICS OF BIS(CITRATEGERMANATES(IV (Hbipy2[Ge(HCit2]•2H2O AND [CuCl(bipy2]2[Ge(HCit2]•8H2O

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Inna Seifullina

2016-12-01

Full Text Available The crystalline compounds (Hbipy2[Ge(HCit2]·2H2O (1 and CuCl(bipy2]2[Ge(HCit2]·8H2O (2 (where H4Cit is citric acid, bipy is 2,2ʹ-bipyridine were obtained for the fi rst time and their structures were determined by the single-crystal X-ray diffraction method. Compounds were characterized by IR spectroscopy, thermogravimetric (TGA and elemental analyses. Both compounds are formed with complex bis(citrategermanate anion and protonated 2,2’-bipyridine or [Cu(bipy2Cl]+ as cations in compounds 1 and 2, respectively.

synthesis and structural characterization of n-(2-{[(2e)-2-(2 ...

African Journals Online (AJOL)

E.J. Research Institute of Chemistry, International Center for Chemical and Biological ... Benzamide and its analogues have various application in synthesis of ..... Symmetry codes: (i) x+3/2, y+1/2, z; (ii) −x+1/2, −y+1/2, −z; (iii) x, y−1, z.

Cryptand [2.2.2]quantitation in the synthesis of 2-[fluorine-18]fluoro-2-deoxy-d-glucose

International Nuclear Information System (INIS)

Kothari, P.J.; Ginos, J.; Finn, R.D.; Larson, S.M.; Link, J.M.; Krohn, K.A.; Garmestani, K.

1992-01-01

Most automated synthetic devices for the preparation of [ 18 F]2-fluoro-2-deoxy-D-glucose ([ 18 F]FDG) employ cryptand [2.2.2](4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo(8.8.8)-hexacosane) to facilitate the 18 F displacement reaction. Lack of simple spectroscopic and/or chromatographic determinations for cryptands prompted our investigation with tritiated [2.2.2] cryptand reagent to determine the absolute concentration of this reagent throughout the synthetic procedure leading to the final formulation. The concentration of cryptand [2.2.2] in the final formulation has been determined to range from 0.39 μg/ml to 0.60 μg/ml which is well below the detection limit by a method recently reported. (author) 1 fig., 1 tab., 5 refs

Crystallization behavior of Li2O-SiO2, Na2O-SiO2 and Na2O-CaO-SiO2 glasses; Li2O-SiO2, Na2O-SiO2, Na2O-CaO-SiO2 kei glass no kessho sekishutsu kyodo

Energy Technology Data Exchange (ETDEWEB)

Tsutsumi, K.; Otake, J.; Nagasaka, T.; Hino, M. [Tohoku University, Sendai (Japan)

1998-06-01

It has been known that crystallization of mold powder is effective on the disturbance of heat transfer between mold and solidified shell in production of middle carbon steel slabs in continuous casting process. But it has not yet been made clear which composition of mold powder is the most suitable for crystallization. The crystallization behavior of Li2O-SiO2, Na2O-SiO2 and Na2O-CaO-SiO2 glasses was observed by differential thermal analysis (DTA) and hot-thermocouple methods with DTA in the present work. As a result, addition of alkaline metal and alkaline earth metal oxides to SiO2 increased the critical cooling rate for glass formation in binary system of Li2O-SiO2 and Na2O-SiO2 and Li2O-SiO2 system crystallized easier than Na2O-SiO2 system. In ternary system of Na2O-CaO-SiO2, addition of Na2O hurried the critical cooling rate at CaO/SiO2=0.93 mass ratio, but the rate was almost constant in the composition range of more than 15 mass% Na2O. The slag of CaO/SiO2=0.93 made the rate faster than the slag of CaO/SiO2=0.47 at constant content of 10mass% Na2O. 17 refs., 10 figs., 3 tabs.

Coordination polymers of scandium sulfate. Crystal structures of (H2Bipy)[Sc(H2O)(SO4)2]2·2H2O and (H2Bipy)[HSO4]2

International Nuclear Information System (INIS)

Petrosyants, S.P.; Ilyukhin, A.B.

2005-01-01

Compounds with general formula Cat x [Sc(H 2 O) z (SO 4 ) y ]·nH 2 O (Cat=NH 4 , H 2 Bipy (Bipy - 4,4'-bipyridine), HEdp (Edp - ethylene dipyridine)) identified on element analysis data and IR spectra are synthesized. X-ray diffraction analysis of (H 2 Bipy)[Sc(H 2 O)(SO 4 ) 2 ] 2 ·2H 2 O shows that in structure of the compound chains of ScO 6 octahedron and SO 4 tetrahedrons are joined in bands by tridentate coordination of sulfate ions. Bands form skeleton in endless emptiness of which there are H 2 Bipy 2+ cations [ru

Excitation mechanisms of 2s1/2-2p3/2 and 2p1/2-2p3/2 transitions in U82+ through U89+

International Nuclear Information System (INIS)

Decaux, V.; Beiersdorfer, P.; Osterheld, A.

1994-01-01

A model based on detailed calculations of the electron-impact excitation of n = 2 electrons in the Li- to Ne-like uranium ions was developed to interpret and explain measurements on EBIT (Electron Beam Ion Trap). While only considering the direct excitation process provided a good model for the electric dipole (El) transitions, it was necessary for the magnetic dipole (Ml) spectrum to include various additional excitation processes in the model. In particular, the model was expanded to include electron-impact excitation of n = 3 levels followed by radiative cascades. Moreover, excitation by the ionization of 2s 1/2 , 2p 1/2 , and 2p 3/2 electrons and by radiative capture of beam electrons into excited levels was added. The new model demonstrates that the dipole-forbidden lines are almost exclusively produced by indirect excitation processes

Selective fluorescence quenching of 2,3-diazabicyclo[2.2.2]oct-2-ene by nucleotides.

Science.gov (United States)

Marquez, Cesar; Pischel, Uwe; Nau, Werner M

2003-10-16

[reaction: see text] The fluorescence quenching of 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) by nucleotides has been studied. The quenching mechanism was analyzed on the basis of deuterium isotope effects, tendencies for exciplex formation, and the quenching efficiency in the presence of a molecular container (cucurbit[7]uril). Exciplex-induced quenching appears to prevail for adenosine, cytidine, and uridine, while hydrogen abstraction becomes competitive for thymidine and guanosine. Compared to other fluorescent probes, DBO responds very selectively to the type of nucleotide.

PODAAC-OSCT2-L2BV2

Data.gov (United States)

National Aeronautics and Space Administration — This dataset consists of the version 2 Level 2B science-quality ocean surface wind vector retrievals from the Oceansat-2 scatterometer (OSCAT), which was designed...

Synthesis, Structure, Bonding, and Reactivity of Metal Complexes Comprising Diborane(4) and Diborene(2): [{Cp*Mo(CO)2 }2 {μ-η2 :η2 -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 2 :η 2 -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.

Structures of nitrato-(2-hydroxybenzaldehydo) (2,2 Prime -bipyridyl)copper and nitrato-(2-hydroxy-5-nitrobenzaldehydo)(2,2 Prime -bipyridyl)copper

Energy Technology Data Exchange (ETDEWEB)

Chumakov, Yu. M. [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Paladi, L. G. [Moldova State University (Moldova, Republic of); Antosyak, B. Ya.; Simonov, Yu. A. [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Tsapkov, V. I., E-mail: vtsapkov@gmail.com [Moldova State University (Moldova, Republic of); Bocelli, G. [Institute of Materials for Electronics and Magnetism (Italy); Gulea, A. P. [Moldova State University (Moldova, Republic of); Ginju, D. [Alexandru Ioan Cuza University of Iasi (Romania); Palomares-Sanchez, S. A. [Autonomous University of San Luis Potosi (Mexico)

2011-03-15

Nitrato-(2-hydroxy-5-nitrobenzaldehydo)(2,2 Prime -bipyridyl)copper (I) and nitrato-(2-hydroxybenzaldehydo)(2,2 Prime -bipyridyl)copper (II) were synthesized and characterized by X-ray diffraction. The coordination polyhedron of the central copper atom in complex I can be described as a distorted tetragonal pyramid whose base is formed by the phenol and carbonyl oxygen atoms of the monodeprotonated 2-hydroxy-5nitrobenzaldehyde molecule and the nitrogen atoms of the 2,2 Prime -bipyridyl ligand and whose apex is occupied by the oxygen atom of the nitrato group. In the crystal structure, complexes I are linked by the acido ligands and the NO{sub 2} groups of the aldehyde molecule into infinite chains. In complex II, the central copper atom is coordinated by 2-hydroxybenzaldehyde, 2,2 Prime -bipyridyl, and the nitrato group, resulting in the formation of centrosymmetric dimers. The coordination polyhedron of the central copper atom can be described as a bipyramid (4 + 1 + 1) with the same base as in complex I. The axial vertices of the bipyramid are occupied by the oxygen atom of the nitrato group and the bridging phenol oxygen atom of the adjacent complex related to the initial complex by a center of symmetry. In the crystal structure, complexes II are hydrogen bonded into infinite chains.

Micropore Formation of [Zn2(Oxac) (Taz)2]·(H2O)2.5 via CO2 Adsorption.

Science.gov (United States)

Zubir, Moondra; Hamasaki, Atom; Iiyama, Taku; Ohta, Akira; Ohki, Hiroshi; Ozeki, Sumio

2017-01-24

As-synthesized [Zn 2 (Oxac) (Taz) 2 ]·(H 2 O) 2.5 , referred to as ZOTW 2.5 , was prepared from aqueous methanol solutions of Zn 5 (CO 3 ) 2 (OH) 6 and two kinds of ligands of 1,2,4-triazole (Taz) and oxalic acid (Oxac) at 453 K for 12 h. The crystal structure was determined by the Rietveld method. As-synthesized ZOTW 2.5 was pretreated at 383 K and 1 mPa for t pt h, ZOTW x (t pt h). ZOTW x (≥3h) showed a type I adsorption isotherm for N 2 at 77 K having a saturation amount (V s ) of 180 mg/g, but that pretreated shortly showed only 1/10 in V s . CO 2 was adsorbed at 303 K in sigmoid on nonporous ZOTW x (≤2h) and in Langmuir-type on ZOTW x (≥3h) to reach the adsorption amount of 120 mg/g at 700 Torr. N 2 adsorption on ZOTW x (≤2h)deCO 2 , degassed after CO 2 adsorption on ZOTW x (≤2h), was promoted 5-fold from 180 mg/g on ZOTW x (t pt h) and ZOTW x (≥3h)deCO 2 up to ca. 1000 mg/g. The interaction of CO 2 and H 2 O molecules in micropores may lead to a new route for micropore formation.

Synthesis and crystal structures of new complexes of Np(V) glycolate with 2,2'-bipyridine, [NpO2(C10H8N2)(OOC2H2OH)].1.5H2O and [NpO2(C10H8N2)(OOC2H2OH)].2.5H2O

International Nuclear Information System (INIS)

Charushnikova, I.A.; Krot, N.N.; Starikova, Z.A.

2009-01-01

Single crystals were prepared, and the structures of two complexes of Np(V) glycolate with 2,2'-bipyridine of the compositions [NpO 2 (C 10 H 8 N 2 )(OOC 2 H 2 OH)].1.5H 2 O (I) and [NpO 2 (C 10 H 8 N 2 )(OOC 2 H 2 OH)]2.5H 2 O (II) were studied. The structures of the compounds are based on neptunyl-glycolate chains in which the glycolate anion manifests its complexation ability in different manner. In structure I, the bidentate-bridging anion links the adjacent NpO 2 - cations through the oxygen atoms of the carboxylate group. The neptunyl-glycolate chains of I exhibits the mutual coordination of the NpO 2 - cations acting toward each other simultaneously as ligands and coordinating centers. In compound II, the glycolate anion is bidentately coordinated to one neptunium atom to form a planar five-membered metallocycle [NpOCCO]. The O atom external with respect to the metallocycle is in the coordination environment of the adjacent neptunyl. The nitrogen-containing molecular ligand Bipy is included into the coordination environment of Np. The coordination polyhedron of the Np atoms in both structures is a pentagonal bipyramid in which the average Np-N bond length is 2.666 Aa (I) and 2.596 Aa (II). (orig.)

Enatioselective[2+2+2] Cycloaddition as A Synthetic Tool

Institute of Scientific and Technical Information of China (English)

T.Shibata; S.Yoshida; M.Otsuka; Y.Arai; K.Endo

2007-01-01

1 Results Transition metal-catalyzed [2+2+2] cycloaddition is one of the most efficient protocols for the construction of six-membered ring system.Our group has comprehensively studied various types of highly enantioselective [2+2+2] cycloaddition for the synthesis of chiral cycloadducts; we already reported an iridium-catalyzed intermolecular [2+2+2] cycloaddition between α,ω-diynes,having various tethers and substituents on the alkyne termini,and monoalkynes,possessing oxygen or/and nitrogen functiona...

Solvent extraction of Ca2+, Ba2+, Cu2+, Zn2+, Cd2+, Pb2+, UO22+, Mn2+, Co2+ and Ni2+ into nitrobenzene using strontium dicarbol-lylcobaltate and tetra-tert-butyl p-tert-butylcalix[4]arene tetraacetate

Directory of Open Access Journals (Sweden)

E. MAKRLÍK

2008-12-01

Full Text Available The exchange extraction constants corresponding to the general equilibrium M2+(aq + SrL2+(nb D ML2+ (nb + Sr2+ (aq occurring in the two-phase water–nitrobenzene system (M2+ = Ca2+, Ba2+, Cu2+, Zn2+, Cd2+, Pb2+, UO22+, Mn2+, Co2+ or Ni2+; L = tetra-tert-butyl p-tert-butylcalix[4]arene tetraacetate; aq = aqueous phase; nb = nitrobenzene phase were evaluated from extraction experiments and -activity measurements. Furthermore, the stability constants of the ML2+ complexes in water saturated nitrobenzene were calculated; they were found to increase in the cation order Ba2+ < Mn2+ < Pb2+, Co2+ < Cu2+, Zn2+ < Cd2+, Ni2+ < UO22+ < Ca2+.

Reactions of R(2)P-P(SiMe(3))Li with [(R'(3)P)(2)PtCl(2)]. A general and efficient entry to phosphanylphosphinidene complexes of platinum. Syntheses and structures of [(eta(2)-P=(i)Pr(2))Pt(p-Tol(3)P)(2)], [(eta(2)-P=(t)Bu(2))Pt(p-Tol(3)P)(2)], [{eta(2)-P=(N(i)Pr(2))(2)}Pt(p-Tol(3)P)(2)] and [{(Et(2)PhP)(2)Pt}(2)P(2)].

Science.gov (United States)

Domańska-Babul, Wioleta; Chojnacki, Jaroslaw; Matern, Eberhard; Pikies, Jerzy

2009-01-07

The reactions of lithium derivatives of diphosphanes R(2)P-P(SiMe(3))Li (R = (t)Bu, (i)Pr, Et(2)N and (i)Pr(2)N) with [(R'(3)P)(2)PtCl(2)] (R'(3)P = Et(3)P, Et(2)PhP, EtPh(2)P and p-Tol(3)P) proceed in a facile manner to afford side-on bonded phosphanylphosphinidene complexes of platinum [(eta(2)-P=R(2))Pt(PR'(3))(2)]. The related reactions of Ph(2)P-P(SiMe(3))Li with [(R'(3)P)(2)PtCl(2)] did not yield [(eta(2)-P=PPh(2))Pt(PR'(3))(2)] and resulted mainly in the formation of [{(R'(3)P)(2)Pt}(2)P(2)], Ph(2)P-PLi-PPh(2), (Me(3)Si)(2)PLi and (Me(3)Si)(3)P. Crystallographic data are reported for the compounds [(eta(2)-P=R(2))Pt(p-Tol(3)P)(2)] (R = (t)Bu, (i)Pr, ((i)Pr(2)N)(2)P) and for [{(Et(2)PhP)(2)Pt}(2)P(2)].

Study of Paramagnetic Monohydrates MeSO4.1H2O (Me = Mn2+, Co2+, Fe2+, Ni2+, Cu2+

Directory of Open Access Journals (Sweden)

Jelšovská Kamila

2000-09-01

Full Text Available Nuclear magnetic resonance (NMR of protons of crystrallization water in isomorphous paramagnetic monohydrates MeSO4.1H2O with Me = Mn2+ , Co2+ , Fe2+ , Ni2+ , Cu2+ is studied in the present paper. Several physically important parameters characterizing the studied substances were derived from the NMR spectra. In this paper we analysed the dependences of the NMR second moment M2 on the magnitude of the external magnetic field induction Br and the temperature. The proton NMR spectra in paramagnetic hydrates have an asymmetric form caused by the anisotropy of the local magnetic field acting on resonating nuclei and their second moments, M2, depend linearly on the square of the external magnetic field Br. The parameters M20 (the part of the second moment M2 which corresponds to the nuclear dipole-dipole interactions and á which characterize nuclear dipole-dipole interactions of protons and paramagnetic ions, respectively, are derived from experimentally obtained dependences of M2 vs Br2. The measurements were performed at the room temperature. Calculations were realized using the approximation where two nearest neighbour ions Me2+ to each water molecule are considered. The temperature dependence of the second moment, which was realised in the temperature range 123-313 K, was more informative than the field one. Besides the individual dependences M2(T measured at fr1 and fr2 we analysed the temperature dependence of the difference ∆M2(T. Beside the second moment M20 the Curie-Weiss constant è and the magnetic moment µi of paramagnetic ions were determined from the temperature dependences. The parameters è and M20 were determined directly from the experimental data. Some knowledge on the crystalline structure for the studied substance was required for the calculation of the magnetic moment µi. By means of the classification of substances according to the Curie-Weiss parameter, the negative value of the temperature parameter è for all studied

Raman spectroscopy of DNA-metal complexes. II. The thermal denaturation of DNA in the presence of Sr2+, Ba2+, Mg2+, Ca2+, Mn2+, Co2+, Ni2+, and Cd2+.

OpenAIRE

Duguid, J G; Bloomfield, V A; Benevides, J M; Thomas, G J

1995-01-01

Differential scanning calorimetry, laser Raman spectroscopy, optical densitometry, and pH potentiometry have been used to investigate DNA melting profiles in the presence of the chloride salts of Ba2+, Sr2+, Mg2+, Ca2+, Mn2+, Co2+, Ni2+, and Cd2+. Metal-DNA interactions have been observed for the molar ratio [M2+]/[PO2-] = 0.6 in aqueous solutions containing 5% by weight of 160 bp mononucleosomal calf thymus DNA. All of the alkaline earth metals, plus Mn2+, elevate the melting temperature of ...

Influence of basis-set size on the X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B Σ 1 /2 +2 potential-energy curves, A Π 3 /2 2 vibrational energies, and D1 and D2 line shapes of Rb+He

Science.gov (United States)

Blank, L. Aaron; Sharma, Amit R.; Weeks, David E.

2018-03-01

The X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This yields four sets of systematically improved X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves that are used to compute the A Π 3 /2 2 bound vibrational energies, the position of the D2 blue satellite peak, and the D1 and D2 pressure broadening and shifting coefficients, at the DZ, TZ, QZ, and CBS levels. Results are compared with previous calculations and experimental observation.

Diaqua-2κ2O-bis(μ-1-oxido-2-naphthoato-1:2κ3O1,O2:O2′;2:3κ3O2:O1,O2′-bis(1-oxido-2-naphthoato-1κ1O2,O2;3κ2O1,O2-hexapyridine-1κ2N,2κ2N,3κ2N-trimanganese(II/III pyridine disolvate dihydrate

Directory of Open Access Journals (Sweden)

Daqi Wang

2008-12-01

Full Text Available The title complex, [Mn3(C11H6O34(C5H5N6(H2O2]·2H2O·2C5H5N, is a trinuclear mixed oxidation state complex of overline1 symmetry. The three Mn atoms are six-coordinated in the shape of distorted octahedra, each coordinated with an O4N2 set of donor atoms, where the ligands exhibit mono- and bidentate modes. However, the coordination of the MnII ion located on the inversion centre involves water molecules at two coordination sites, whereas that of the two symmetry-related MnIII ions involves an O4N2 set of donor atoms orginating from the organic ligands. Intramolecular C—H...π interactions between neighbouring pyridine ligands stabilize this arrangement. A two-dimensional network parallel to (001 is formed by intermolecular O—H...O hydrogen bonds.

Crystal structures of (RS-N-[(1R,2S-2-benzyloxy-1-(2,6-dimethylphenylpropyl]-2-methylpropane-2-sulfinamide and (RS-N-[(1S,2R-2-benzyloxy-1-(2,4,6-trimethylphenylpropyl]-2-methylpropane-2-sulfinamide: two related protected 1,2-amino alcohols

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Matthew R. Carbone

2014-11-01

Full Text Available The title compounds, C22H31NO2S, (1, and C23H33NO2S, (2, are related protected 1,2-amino alcohols. They differ in the substituents on the benzene ring, viz. 2,6-dimethylphenyl in (1 and 2,4,6-trimethylphenyl in (2. The plane of the phenyl ring is inclined to that of the benzene ring by 28.52 (7° in (1 and by 44.65 (19° in (2. In the crystal of (1, N—H...O=S and C—H...O=S hydrogen bonds link molecules, forming chains along [100], while in (2, similar hydrogen bonds link molecules into chains along [010]. The absolute structures of both compounds were determined by resonance scattering.

Antimicrobial actions of the human epididymis 2 (HE2 protein isoforms, HE2alpha, HE2beta1 and HE2beta2

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French Frank S

2004-08-01

Full Text Available Abstract Background The HE2 gene encodes a group of isoforms with similarities to the antimicrobial beta-defensins. We demonstrated earlier that the antimicrobial activity of HE2 proteins and peptides is salt resistant and structure dependent and involves permeabilization of bacterial membranes. In this study, we further characterize the antimicrobial properties of HE2 peptides in terms of the structural changes induced in E. coli and the inhibition of macromolecular synthesis. Methods E. coli treated with 50 micro g/ml of HE2alpha, HE2beta1 or HE2beta2 peptides for 30 and 60 min were visualized using transmission and scanning electron microscopy to investigate the impact of these peptides on bacterial internal and external structure. The effects of HE2alpha, HE2beta1 and HE2beta2 on E. coli macromolecular synthesis was assayed by incubating the bacteria with 2, 10 and 25 micro g/ml of the individual peptides for 0–60 min and measuring the incorporation of the radioactive precursors [methyl-3H]thymidine, [5-3H]uridine and L-[4,5-3H(N]leucine into DNA, RNA and protein. Statistical analyses using Student's t-test were performed using Sigma Plot software. Values shown are Mean ± S.D. Results E. coli treated with HE2alpha, HE2beta1 and HE2beta2 peptides as visualized by transmission electron microscopy showed extensive damage characterized by membrane blebbing, thickening of the membrane, highly granulated cytoplasm and appearance of vacuoles in contrast to the smooth and continuous membrane structure of the untreated bacteria. Similarly, bacteria observed by scanning electron microscopy after treating with HE2alpha, HE2beta1 or HE2beta2 peptides exhibited membrane blebbing and wrinkling, leakage of cellular contents, especially at the dividing septa, and external accumulation of fibrous materials. In addition, HE2alpha, HE2beta1 and HE2beta2 peptides inhibited E. coli DNA, RNA and protein synthesis. Conclusions The morphological changes observed

Electronic and electrochemical properties of platinum(II) and platinum-mercury-carboxylato complexes containing 2-Me2NCH2C6H4, 2,6-(Me2NCH2)2C6H3- and 2-Me2NC6H4CH2 - ligands

NARCIS (Netherlands)

Koten, G. van; Ploeg, A.F.M.J. van der; Schmitz, J.E.J.; Linden, J.G.M. van der

1982-01-01

The organoplatinum(II) compounds [{2, 6-(Me{2}NCH{2}){2}C{6}H{3}}PtBr] and cis-[(C-N){2}Pt] (C-N = 2-Me{2}NCH{2}C{6}H{4}, 2-Me{2}NC{6}H{4}CH{2}) can be chemically irreversibly oxidized in the potential range 1.00 to 1.35 V vs. an Ag/AgCl electrode, whereas the organoplatinum@?mercury complexes

(Vapour + liquid) equilibria for (2,2-dimethoxypropane + methanol) and (2,2-dimethoxypropane + acetone)

International Nuclear Information System (INIS)

Jiang Hui; Li Haoran; Wang Congmin; Tan Taijun; Han Shijun

2003-01-01

The isothermal and isobaric (vapour + liquid) equilibria for (2,2-dimethoxypropane + methanol) and (2,2-dimethoxypropane + acetone) measured with an inclined ebulliometer are presented. The experimental results are analysed using the UNIQUAC equation with the temperature-dependent binary parameters with satisfactory results. Isobaric (vapour + liquid) equilibria data for these systems at p=99.99 kPa are compared with the literature data. Experimental vapour pressure of 2,2-dimethoxypropane are also included

Phase diagrams of systems of Sr2V2O7-M2V2O7 and of Ba2V2O7-M2V2O7 (M=Ca,Cd)

International Nuclear Information System (INIS)

Fotiev, A.A.; Zhuravlev, V.D.; Zhukov, V.P.

1982-01-01

Using the methods of X-ray phase and differential thermal anlyses phase equilibria in the systems Sr 2 V 2 O 7 -M 2 V 2 O 7 and Ba 2 V 2 O 7 -M 2 V 2 O 7 , where M--Ca, Cd, are studied, their phase diagrams being built. New double pyrovanadates Mosub(0.5)Srsub(1.5)Vsub(2)Osub(7) and MBaV 2 O 7 are found [ru

(3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato-κ2O,Obis[2-(2-pyridylphenyl-κ2C1,N]iridium(III

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Kaijun Luo

2011-11-01

Full Text Available The title compound, [Ir(C11H8N2(C17H19O2], has an octahedral coordination geometry around the IrIII atom, retaining the cis-C,C,trans–N,N chelate disposition of the two 2-phenylpyridine ligands. The chelate rings are nearly mutually perpendicular [the interplanar angles range from 85.48 (17 to 89.17 (19°]. The two 2-(2-pyridylphenyl ligands are approximately planar, with the plane of the phenyl ring being inclined to that of the pyridine ring by 2.3 (3 and 5.1 (3° in the two ligands. The interplanar angle between the phenyl ring in 3-benzoyl-camphor and the IrO2C3 chelate ring is 35.5 (2°.

4-Aza-1-azoniabicyclo?[2.2.2]octa?ne?2-amino?benzoate?2-amino?benzoic acid (1/1/1)

OpenAIRE

Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.

2011-01-01

A 4-aza-1-azoniabicyclo[2.2.2]octane cation, a 2-aminobenzoate anion and a neutral 2-aminobenzoic acid molecule comprise the asymmetric unit of the title compound, C6H13N2+·C7H6NO2−·C7H7NO2. An intramolecular N—H...O hydrogen bond occurs in the anion and in the neutral 2-aminobenzoic acid molecule. The cation provides a charge-assisted N—H...O hydrogen bond to the anion, and the 2-aminobenzoic acid molecule forms an O—H...N hydrogen bo...

Investigation into the MgF2-NiF2, CaF2-NiF2, SrF2-NiF2 systems

International Nuclear Information System (INIS)

Ikrami, D.D.; Petrov, S.V.; Fedorov, P.P.; Ol'khovaya, L.A.; Luginina, A.A.; AN SSSR, Moscow. Inst. Fizicheskikh Problem; AN SSSR, Moscow. Inst. Kristallografii)

1984-01-01

Using the methods of differential thermal and X-ray phase analyses the systems MgF 2 -NiF 2 , CaF 2 -NiF 2 , SrF 2 -NiF 2 have been studied. In the system SrF 2 -NiF 2 the only orthorhombic compounds SrNiF 4 (a=14.43; b=3.93; c=5.66 (+-0.01 A)) is formed. SrNiF 4 density constitutes: dsub(X-ray)=4.60+-0.01 g/cm 3 , dsub(exp.)=4.60+-0.03 g/cm 3 . Refraction indices are as follows SrNiF 4 :Ng=1.500; Nsub(m)=1.497; Nsub(p)=1.479. SrNiF 4 magnetic ordering temperature Tsub(N) approximately 100 K

Na2MoO2As2O7

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Raja Jouini

2012-12-01

Full Text Available Disodium molybdenum dioxide diarsenate, Na2MoO2As2O7, has been synthesized by a solid-state reaction. The structure is built up from MoAs2O12 linear units sharing corners to form a three-dimensional framework containing tunnels running along the a-axis direction in which the Na+ cations are located. In this framework, the AsV atoms are tetrahedrally coordinated and form an As2O7 group. The MoVI atom is displaced from the center of an octahedron of O atoms. Two Na+ cations are disordered about inversion centres. Structural relationships between different compounds: A2MoO2As2O7 (A = K, Rb, AMOP2O7 (A = Na, K, Rb; M = Mo, Nb and MoP2O7 are discussed.

Physical properties and the Peierls instability of Li0.82[Pt(S2C2(CN)2)2] · 2H2O

DEFF Research Database (Denmark)

Ahmad, M. M.; Turner, D. J.; Underhill, A. E.

1984-01-01

The infrared reflectivity, the temperature-dependent conductivity, and thermopower of the one-dimensional conductor Li0.82[Pt(S2C2(CN)2)2] · 2H2O, LiPt(mnt), is presented. It undergoes a simple Peierls transition at Tc=215 K, which is not influenced by correlations or by cation ordering. The meta...

On the simultaneous Pell equations x 2 - (4m 2 - 1)y 2 = y 2 - pz 2 ...

African Journals Online (AJOL)

Let m be a positive integer, and let p be an odd prime. By using certain properties of Pell and quartic diophantine equations with some elementary number theory methods, we prove that the system of equations x2 - (4m2 - 1)y2 = 1 and y2 - pz2 = 1 has positive integer solutions (x, y, z) if and only if p ≡ 7(mod 8) and m = 1/4 ...

Photoluminescence properties of Eu2+-activated Ca2Y2Si2O9 phosphor

NARCIS (Netherlands)

Zhang, Zhijun; Delsing, A.C.A.; Notten, P.H.L.; Zhao, Jingtai; Hintzen, H.T.J.M.

2012-01-01

Eu2+-activated Ca2Y2Si2O9 phosphors with different Eu2+ concentrations have been prepared by a solid-state reaction method at high temperature and their photoluminescence (PL) properties were investigated. Photoluminescence results show that Eu2+-doped Ca2Y2Si2O9 can be efficiently excited by

161Dy Moessbauer spectroscopy of the intermetallic compounds DyNi2Si2, DyNi2Ge2 and DyAg2Si2

International Nuclear Information System (INIS)

Onodera, Hideya; Murata, Akifumi; Koizuka, Masaaki; Ohashi, Masayoshi; Yamaguchi, Yasuo

1994-01-01

161 Dy Moessbauer spectroscopic study has been performed on DyNi 2 Si 2 , DyNi 2 Ge 2 and DyAg 2 Si 2 in order to clarify microscopic properties of antiferromagnets with incommensurate and sinusoidally moment-modulated structure. The experiments were done using the standard 161 Tb Moessbauer sources prepared by neutron irradiation at the Japan Material Testing Reactor. The Moessbauer spectra of DyNi 2 Si 2 are analyzed satisfactorily by a single set of hyperfine parameters, and hence the sinusoidal moment-modulation is considered to be realized through a distribution of spin relaxation rate. The broadened spectra of DyNi 2 Ge 2 are fitted tentatively by three subspectra. It seems for DyNi 2 Ge 2 that the incommensurate arrangement of Dy moments differed in magnitude as well as the distribution of spin relaxation rate originates the moment modulation. The fact that the spectrum of DyAg 2 Si 2 at 3 K consists of two distinct subspectra ensures the complicated antiferromagnetic structure where two kinds of Dy moments differed in magnitude are arranged noncollinearly. (author)

2-Methylpropan-2-aminium 2-(methoxycarbonylbenzoate

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Jian Li

2011-10-01

Full Text Available In the title compound, C4H12N+·C9H7O4−, two C atoms and the N atom of the cation lie on a mirror plane, while all the atoms of the anion are disordered about a mirror plane. In the crystal, N—H...O hydrogen bonds link the components into chains along [010]. In the anion, the mean planes of the methoxycarbonyl and carboxylate groups form dihedral angles of 83.0 (2 and 83.2 (2°, respectively, with the aromatic ring.

Theoretical study on the photolysis mechanism of 2,3-diazabicyclo[2.2.2]oct-2-ene.

Science.gov (United States)

Chen, Hui; Li, Shuhua

2005-09-28

A CASPT2/CASSCF study has been carried out to investigate the mechanism of the photolysis of 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) under direct and triplet-sensitized irradiation. By exploring the detailed potential energy surfaces including intermediates, transition states, conical intersections, and singlet/triplet crossing points, for the first excited singlet (S(1)) and the low-lying triplet states (T(1), T(2), and T(3)), we provide satisfactory explanations of many experimental findings associated with the photophysical and photochemical processes of DBO. A key finding of this work is the existence of a significantly twisted S(1) minimum, which can satisfactorily explain the envelope of the broad emission band of DBO. It is demonstrated that the S(1) (n-pi*) intermediate can decay to the T(1) (n-pi*) state by undergoing intersystem crossing (rather inefficient) to the T(2) (pi-pi*) state followed by internal conversion to the T(1) state. The high fluorescence yield and the extraordinarily long lifetime of the singlet excited DBO are due to the presence of relatively high barriers, both for intersystem crossing and for C-N cleavage. The short lifetime of the triplet DBO is caused by fast radiationless decay to the ground state.

Stabilization and reactivity of a terminal phosphidounit on Pt(II). Synthesis and X-ray structure of cationic diphelylphosphine [Pt{C6H3(CH2NMe2)2-2,6}(PHPh2)][CF3SO3] and Diphenyl-phosphido Bridged Pt(II)-Pd(II) Complex [Pt{C6H3(CH2NMe2)2-2,6} (µ-PPh2) Pd(C6H4CH2NMe2-2)(H2O)][BF4] CH2Cl2

NARCIS (Netherlands)

Koten, G. van; Maassarani, F.; Davidson, M.F.; Wehman-Ooyevaar, ICM; Grove, D.M.; Koten, M.A. van; Smeets, W.J.J.; Spek, A.L.

1995-01-01

Reaction of diphenylphosphine with the complexes [Pt(NCN)(H{2}O)]X (NCN = C{6}H{3}(CH{2}NMe{2}){2}-2, 6; X = BF{4} (1a), OSO{2}CF{3} (1b)) leads to substitution of the H{2}O ligand to afford the ionic Pt(II) complexes [Pt(NCN)(PHPh{2})]X (X = BF{4} (2a), OSO{2}CF{3} (2b)). The X-ray structure of the

The synthesis of [2-3H2] taurine and [2-3H2] hypotaurine

International Nuclear Information System (INIS)

Fellman, J.H.

1981-01-01

The synthesis of [2- 3 H 2 ]-2-aminoethanesulfonate [2- 3 H]-taurine by the reduction of cyanomethanesulfonic acid with tritium gas is described. The conversion of [2- 3 H]-taurine and its 14 C and 35 S isotopic forms to 2-aminoethanesulfinate (hypotaurine) was accomplished by converting taurine to its corresponding sulfonyl chloride and reducing the latter with metallic zinc. (author)

Crystal and molecular structure of 2,2’-(quinoxaline-2,3-diyl)dipyridinium dinitrate (H_2L)(NO_3)_2

International Nuclear Information System (INIS)

Egorova, O. A.; Polyakova, I. N.; Sergienko, V. S.; Davydov, V. V.

2016-01-01

The crystal structure of 2,2’-(quinoxaline-2,3-diyl)dipyridinium dinitrate (H_2L)(NO_3)_2 is studied by X-ray diffraction (T = 150 K, R1 = 0.0467). The H_2L"2"+ cation is located on the twofold rotation axis and connected with two NO_3"− anions by strong N–H···O hydrogen bonds. Planar quinoxaline fragments of cations form stacks with the interplanar spacing of 3.308 Å. The structure of the diprotonated H_2L"2"+ cation is compared with those of the monoprotonated H_2L"2"+ cation and neutral L molecule.

Magnetism of CuCl{sub 2}·2D{sub 2}O and CuCl{sub 2}·2H{sub 2}O, and of CuBr{sub 2}·6H{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

DeFotis, G.C., E-mail: gxdefo@wm.edu [Department of Chemistry, College of William and Mary, Williamsburg, VA 23187 (United States); Hampton, A.S.; Van Dongen, M.J.; Komatsu, C.H.; Benday, N.S.; Davis, C.M. [Department of Chemistry, College of William and Mary, Williamsburg, VA 23187 (United States); Hays, K.; Wagner, M.J. [Department of Chemistry, George Washington University, Washington, D.C. 20052 (United States)

2017-07-15

Highlights: • CuCl{sub 2}·2D{sub 2}O is examined magnetically and compared with CuCl{sub 2}·2H{sub 2}O. • Slightly lower magnetic characteristic temperatures occur for deuterated dihydrate. • The new compound CuBr{sub 2}·6H{sub 2}O is examined magnetically. • Unexpected relationships appears between magnetic behaviors of CuBr{sub 2}·6H{sub 2}O and CuBr{sub 2}. • Two alternative monoclinic unit cells can account for diffraction data on CuBr{sub 2}·6H{sub 2}O. - Abstract: The magnetic properties of little examined CuCl{sub 2}·2D{sub 2}O are studied and compared with those of CuCl{sub 2}·2H{sub 2}O. New CuBr{sub 2}·6H{sub 2}O is also examined. Susceptibility maxima appear for chlorides at 5.35 and 5.50 K, in the above order, with estimated antiferromagnetic ordering at 4.15 and 4.25 K. Curie-Weiss fits yield g of 2.210 and 2.205, and Weiss θ of −6.0 and −4.7 K, respectively, in χ{sub M} = C/(T − θ). One-dimensional Heisenberg model fits to susceptibilities, including interchain exchange in a mean-field approximation, are performed. Interchain exchange is significant but much weaker than intrachain. The bromide hexahydrate strongly differs magnetically from any chloride hydrate, but exhibits notable similarities and differences compared to previously studied CuBr{sub 2}. A broad susceptibility maximum occurs near 218 K, only 4% lower than for CuBr{sub 2}, but with almost twice the magnitude. Powder X-ray diffraction data for CuBr{sub 2}·6H{sub 2}O may be best accounted for by a monoclinic unit cell that is metrically orthorhombic. The volume per formula unit is consistent with trends in metal ionic radii. However, an alternative monoclinic cell with 5% smaller volume more readily rationalizes the magnetism.

Determination and modeling for the solubility of Na_2WO_4·2H_2O and Na_2MoO_4·2H_2O in the (Na"+ + MoO_4"2"− + WO_4"2"− + SO_4"2"− + H_2O) system

International Nuclear Information System (INIS)

Ning, Pengge; Xu, Weifeng; Cao, Hongbin; Xu, Hongbin

2016-01-01

Highlights: • The solubility of Na_2MoO_4·2H_2O and Na_2WO_4·2H_2O in Na_2MoO_4–Na_2WO_4–Na_2SO_4–H_2O were performed. • The solubility of sodium tungstate dihydrate in Na_2WO_4–Na_2SO_4–H_2O was determined. • The new model was established via regressing the published and the determined data. • The Pitzer parameter and the solubility product constant of the salt in solution were calculated. • The model was used to estimate the solubility of the sodium molybdate and sodium tungstate. - Abstract: The solubility of sodium tungstate dihydrate and sodium molybdate dihydrate in the (Na_2MoO_4 + Na_2WO_4 + Na_2SO_4 + H_2O) system was studied using experimental and calculated methods. The osmotic coefficient of sodium tungstate was fitted to calculate the thermodynamics parameters of (Na_2WO_4 + H_2O) system. The solubility of sodium tungstate dihydrate was determined using the dynamic method in Na_2WO_4–Na_2SO_4–H_2O to establish the new model which can provide an estimate the solubility of sodium tungstate dihydrate in various conditions, combined with the data published, the solubility of sodium tungstate dihydrate and the sodium molybdate dihydrate in quaternary system of (Na_2MoO_4 + Na_2WO_4 + Na_2SO_4 + H_2O) was estimated using the parameters of the two ternary systems of (Na_2WO_4 + Na_2SO_4 + H_2O) and (Na_2MoO_4 + Na_2SO_4 + H_2O). The results show that the AARD is always small and the calculated value is basically consistent with the experimental values for the system studied.

Measurement of the hyperfine structure of the 4d2D3/2,5/2 levels and isotope shifts of the 4p2P3/2->4d2D3/2 and 4p2P3/2->4d2D5/2 transitions in gallium 69 and 71

International Nuclear Information System (INIS)

Rehse, Steven J.; Fairbank, William M.; Lee, Siu Au

2001-01-01

The hyperfine structure of the 4d 2 D 3/2,5/2 levels of 69,71 Ga is determined. The 4p 2 P 3/2 ->4d 2 D 3/2 (294.50-nm) and 4p 2 P 3/2 ->4d 2 D 5/2 (294.45-nm) transitions are studied by laser-induced fluorescence in an atomic Ga beam. The hyperfine A constant measured for the 4d 2 D 5/2 level is 77.3±0.9 MHz for 69 Ga and 97.9± 0.7 MHz for 71 Ga (3σ errors). The A constant measured for the 4d 2 D 3/2 level is -36.3±2.2 MHz for 69 Ga and -46.2±3.8 MHz for 71 Ga. These measurements correct sign errors in the previous determination of these constants. For 69 Ga the hyperfine B constants measured for the 4d 2 D 5/2 and the 4d 2 D 3/2 levels are 5.3±4.1 MHz and 4.6±4.2 MHz, respectively. The isotope shift is determined to be 114±8 MHz for the 4p 2 P 3/2 ->4d 2 D 3/2 transition and 115±7 MHz for the 4p 2 P 3/2 ->4d 2 D 5/2 transition. The lines of 71 Ga are shifted to the blue. This is in agreement with previous measurement. [copyright] 2001 Optical Society of America

2-[(1-Benzamido-2-methoxy-2-oxoethylamino]benzoic Acid

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Alami Anouar

2013-01-01

Full Text Available The carboxylic α,α-diaminoester 2-[(1-benzamido-2-methoxy-2-oxoethyl amino]benzoic acid is obtained by N-alkylation of methyl α-azido glycinate N-benzoylated with 2-aminobenzoic acid.

Nitrogen heteroaromatic cations by [2+2+2] cycloaddition

Czech Academy of Sciences Publication Activity Database

Čížková, Martina; Kolivoška, Viliam; Císařová, I.; Šaman, David; Pospíšil, Lubomír; Teplý, Filip

2011-01-01

Roč. 9, č. 2 (2011), s. 450-462 ISSN 1477-0520 R&D Projects: GA ČR GA203/09/1614; GA ČR GA203/09/0705; GA MŠk OC 140 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40400503 Keywords : modular synthesis * N-heteroaromatic cation * [2+2+2] cycloaddition Subject RIV: CC - Organic Chemistry Impact factor: 3.696, year: 2011

Construction of Δm2--sin2 2θ plots

International Nuclear Information System (INIS)

Snyder, R.

1991-01-01

In the two-flavor approximation, the probability for a neutrino to oscillate from one flavor to the other is given by Ρ νa → νb = sin 2 2θ sin 2 (1.27 Δm 2 L/E ν ) where θ is the mixing angle, Δm 2 = |m νa 2 - m νb 2 | is measured in (eV/c 2 ) 2 , L, the distance from the source, is measured in km, and E, the beam energy, is measured in GeV. If either Δm 2 or sin 2 2Θ is zero, there is no oscillation. They might also have small, non-zero values, causing the oscillations to be so small as to be unobservable in a particular experiment. They may also have values which allow us to determine the probability of oscillation, but so far no compelling evidence for oscillation exists. The universal method of portraying what region of parameter space is explored by a neutrino oscillation experiment is to mark off an area on a Δm 2 vs. sin 2 2θ plot. Typically, a line is graphed, with the claim that if the experiment finds not evidence of oscillation, one can, for example, be 90% certain that Δm 2 and sin 2 2θ lie within the region below and to the left of the line. Since these plots are so widely used, it is useful to understand the process by which they are created

trans-(2-Benzoylpyridine-κ2N,Odichlorido[2-(2-pyridylcarbonylphenyl-κ2C1,N]iridium(III dichloromethane solvate

Directory of Open Access Journals (Sweden)

2009-03-01

Full Text Available The title compound, [Ir(C12H8NOCl2(C12H9NO]·CH2Cl2, which was obtained from the reaction of iridium(III chloride trihydrate and 2-benzoylpyridine, contains an IrIII atom coordinated by two N, one O, one C and two Cl atoms in trans positions, forming a distorted octahedral environment. The solvent molecule CH2Cl2 is disordered over two positions with an occupancy of 0.8:0.2.

Thermal decomposition of (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}·2H{sub 2}O: Influence on structure, microstructure and hydrofluorination

Energy Technology Data Exchange (ETDEWEB)

Thomas, R. [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France); Hall de Recherche de Pierrelatte, AREVA NC, BP 16, 26701 Pierrelatte (France); Rivenet, M., E-mail: murielle.rivenet@ensc-lille.fr [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France); Berrier, E. [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France); Waele, I. de [Université de Lille, CNRS, UMR 8516 – LASIR - Laboratoire de Spectrochimie Infrarouge et Raman, F-59000 Lille (France); Arab, M.; Amaraggi, D.; Morel, B. [Hall de Recherche de Pierrelatte, AREVA NC, BP 16, 26701 Pierrelatte (France); Abraham, F. [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France)

2017-01-15

The thermal decomposition of uranyl peroxide tetrahydrate, (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}.2H{sub 2}O, was studied by combining high temperature powder X-ray diffraction, scanning electron microscopy, thermal analyses and spectroscopic techniques (Raman, IR and {sup 1}H NMR). In situ analyses reveal that intermediates and final uranium oxides obtained upon heating are different from that obtained after cooling at room temperature and that the uranyl precursor used to synthesize (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}·2H{sub 2}O, sulfate or nitrate, has a strong influence on the peroxide thermal behavior and morphology. The decomposition of (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}·2H{sub 2}O ex sulfate is pseudomorphic and leads to needle-like shaped particles of metastudtite, (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}, and UO{sub 3-x}(OH){sub 2x}·zH{sub 2}O, an amorphous phase found in air in the following of (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2} dehydration. (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}·2H{sub 2}O and the compounds resulting from its thermal decomposition are very reactive towards hydrofluorination as long as their needle-like morphology is kept.

ZrCu2P2 and HfCu2P2 phosphides and their crystal structure

International Nuclear Information System (INIS)

Lomnitskaya, Ya.F.

1986-01-01

Isostructural ZrCu 2 P 2 and HfCu 2 P 2 compounds are prepared for the first time. X-ray diffraction analysis (of powder, DRON-2.0 diffractometer, FeKsub(α) radiation) was used to study crystal structure of HfCu 2 P 2 phosphide belonging to the CaAl 2 Si 2 structural type (sp. group P anti 3 m 1, R=0.095). Lattice parameters the compounds are as follows: for ZrCu 2 P 2 a=0.3810(1), c=0.6184(5); for HfCu 2 P 2 a=0.3799(1), c=0.6160(2) (nm). Atomic parameters in the HfCu 2 P 2 structure and interatomic distances are determined

First identification and thermodynamic characterization of the ternary U(VI) species, UO2(O2)(CO3)2(4-), in UO2-H2O2-K2CO3 solutions.

Science.gov (United States)

Goff, George S; Brodnax, Lia F; Cisneros, Michael R; Peper, Shane M; Field, Stephanie E; Scott, Brian L; Runde, Wolfgang H

2008-03-17

In alkaline carbonate solutions, hydrogen peroxide can selectively replace one of the carbonate ligands in UO2(CO3)3(4-) to form the ternary mixed U(VI) peroxo-carbonato species UO2(O2)(CO3)2(4-). Orange rectangular plates of K4[UO2(CO3)2(O2)].H2O were isolated and characterized by single crystal X-ray diffraction studies. Crystallographic data: monoclinic, space group P2(1)/ n, a = 6.9670(14) A, b = 9.2158(10) A, c = 18.052(4) A, Z = 4. Spectrophotometric titrations with H 2O 2 were performed in 0.5 M K 2CO 3, with UO2(O2)(CO3)2(4-) concentrations ranging from 0.1 to 0.55 mM. The molar absorptivities (M(-1) cm(-1)) for UO2(CO3)3(4-) and UO2(O2)(CO3)2(4-) were determined to be 23.3 +/- 0.3 at 448.5 nm and 1022.7 +/- 19.0 at 347.5 nm, respectively. Stoichiometric analyses coupled with spectroscopic comparisons between solution and solid state indicate that the stable solution species is UO2(O2)(CO3)2(4-), which has an apparent formation constant of log K' = 4.70 +/- 0.02 relative to the tris-carbonato complex.

VUV photoionization cross sections of HO2, H2O2, and H2CO.

Science.gov (United States)

Dodson, Leah G; Shen, Linhan; Savee, John D; Eddingsaas, Nathan C; Welz, Oliver; Taatjes, Craig A; Osborn, David L; Sander, Stanley P; Okumura, Mitchio

2015-02-26

The absolute vacuum ultraviolet (VUV) photoionization spectra of the hydroperoxyl radical (HO2), hydrogen peroxide (H2O2), and formaldehyde (H2CO) have been measured from their first ionization thresholds to 12.008 eV. HO2, H2O2, and H2CO were generated from the oxidation of methanol initiated by pulsed-laser-photolysis of Cl2 in a low-pressure slow flow reactor. Reactants, intermediates, and products were detected by time-resolved multiplexed synchrotron photoionization mass spectrometry. Absolute concentrations were obtained from the time-dependent photoion signals by modeling the kinetics of the methanol oxidation chemistry. Photoionization cross sections were determined at several photon energies relative to the cross section of methanol, which was in turn determined relative to that of propene. These measurements were used to place relative photoionization spectra of HO2, H2O2, and H2CO on an absolute scale, resulting in absolute photoionization spectra.

Flow microreactor synthesis of 2,2-disubstituted oxetanes via 2-phenyloxetan-2-yl lithium

Directory of Open Access Journals (Sweden)

Degennaro Leonardo

2016-01-01

Full Text Available A mild and sustainable synthesis of 2,2-disubstituted oxetanes has been achieved through the use of a flow microreactor system. By controlling the residence time a highly unstable intermediate such as 2-phenyloxetan-2-yl lithium can be generated and trapped with various electrophiles affording in moderate to good yields 2-substituted-2-phenyloxetanes at higher temperatures with respect to macrobatch-mode where –78 °C is required.

Insertion Chemistry of Cp*2Y(2-pyridyl) and Molecular Structure of the Unexpected CO Insertion Product (Cp*2Y)2(μ-η2 : η2-OC(NC5H4)2)

NARCIS (Netherlands)

Deelman, Berth-Jan; Stevels, Willem M.; Teuben, Jan H.; Lakin, Miles T.; Spek, Anthony L.

1994-01-01

Pyridine is metalated selectively at the 2-position by (Cp*2YH)2 to yield Cp*2Y(2-pyridyl) (1). Compound 1 reacts with H2 to give the hydride addition product Cp*2Y(NC5H6) (2). With THF and pyridine the adducts Cp*2Y(η2-2-pyridyl)(THF) (3) and Cp*2Y(η1-2-pyridyl)(py) (4) are formed. The pyridine

Magnetic properties of the UMn2-UFe2 and UMn2-UCO2 system alloys

International Nuclear Information System (INIS)

Meskhishvili, A.I.; Pletyushkin, V.A.; Slovyanskikh, V.K.; Chechernikov, V.I.; Shavishvili, T.M.

1978-01-01

The magnetic properties of compounds UMn 2 and UCo 2 , and solid solutions UMn 2 -UFe 2 and UMn 2 -UCo 2 have been examined. It has been established, that in substituting iron ions with manganese ions, the temperature of the ferromagnetic transformation of UFe 2 decreases, and within the region of 50 at.% UFe 2 the ferromagnetic ordering disappears. The Curie-Weiss law holds within a limited temperature range. In the solid solutions of two paramagnets UMn 2 and UCo 2 , which are independent of temperature, at a concentration of 45 to 50 at.% UCo 2 , the magnetic susceptibility and its dependence on temperature attain their maximum values. The results obtained are connected with the collectivization of d-, f-, and s-electrons of an alloy

2-minute Gridded Global Relief Data (ETOPO2) v2

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — Two-minute gridded global relief for both ocean and land areas are available in the ETOPO2v2 (2006) database. ETOPO2v2 replaced ETOPO2 (2001). The historic 2-minute...

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...

Cationic polyhydrido cluster complexes. Crystal and molecular structures of (Ir3(Ph2P(CH2)3PPh2)3(H)7(CO))2+ and (Ir3(Ph2P(CH2)2(2-py))3(H)7)2+

International Nuclear Information System (INIS)

Hsienhau Wang; Casalnuovo, A.L.; Johnson, B.J.; Mueting, A.M.; Pignolet, L.H.

1988-01-01

Two new cationic polyhydrido cluster complexes of iridium have been synthesized and characterized by single-crystal x-ray diffraction and by ir and 1 H and 31 P NMR spectroscopy (Ir 3 (dppp) 3 (H) 7 (CO)) 2+ (2) and (Ir3 (PN) 3 (H) 7)2+ (5), where dppp = 1,3-bis(diphenylphosphino)propane and PN = 1-(2-pyridyl)-2-(diphenylphosphino)ethane, were synthesized by the reaction of CO with (Ir 3 (dppp) 3 (H) 7 ) 2+ (1) in CH 2 Cl 2 solution and H 2 with (Ir(PN)(COD)) + (4) in CH 3 OH solution, respectively. Crystal structures for both compounds is reported. The hydride positions were not located in the crystal structure analyses but were deduced from structural and 1 H NMR data. The molecular structure of 2 consists of a bilateral triangle of three iridium atoms with a carbonyl at the vertex and a chelating dppp ligand on each iridium atom. 1 H NMR data with use of acetone-d 6 as solvent showed that 2 possesses four doubly bridging hydrides and three terminal hydrides, yielding C 1 symmetry. The molecular structure of 5 consists of an approximately equilateral triangle of three iridium atoms (average Ir-Ir distance 2.746 (1) angstrom) with one PN ligand chelated to each iridium atom. 1 H NMR analysis, with use of CD 2 Cl 2 as solvent, showed that 5 has one triply bridging hydride and six terminal hydrides, giving C 3 symmetry. (Ir 3 (dppp) 3 (H) 7 (CH 3 C 6 H 4 NC)) 2+ (3) a complex structurally analogous to 2, was synthesized from 1 and p-tolyl isocyanide in CH 2 Cl 2 solution and characterized by ir and 1 H and 31 P NMR spectroscopy. 44 refs., 3 figs., 3 tabs

Comparative toxicity of VO3-, CrO42-, Mn2+, Co2+, Ni2+, Cu2+, Zn2+, and Cd2+ to lettuce seedlings

International Nuclear Information System (INIS)

Berry, W.L.

1978-01-01

Lettuce seeds imbibed, germinated, and grown in a 0.1-strength modified Hoagland culture solution were subjected to a series of increasing concentrations of individual heavy metals up to and exceeding lethal levels. After an exposure of 5 days, seedlings were harvested, examined, and measured to determine toxic effects. A log--log plot of root length (yield) vs. heavy metal concentration was made for each metal to produce a dose response curve. The curves showed a growth plateau at low concentrations of the respective metals which was equivalent to the growth of the control. All metals inhibited root growth and caused lethal toxicity in the sub- and low-milliequivalent range. When concentrations of the tested metals exceeded their thresholds of acute toxicity, root growth was inhibited. In the zone of inhibition, between the acute toxic threshold and complete inhibition, the log--log dose response curves were approximately linear or were a series of linear steps. The threshold toxicity and the response slope were characteristic for each metal. Seedling lettuce showed a monophasic response to VO 3 - , Cu 2+ , and Zn 2+ ; a biphasic response to CrO 4 2 -, Mn 2+ , Ni 2+ , and Cd 2+ ; and a quadraphasic response to Co 2+ . The acute toxicity threshold on an equivalent basis increased according to the following sequence: Cd 2+ much less than VO 3 - 2+ 2+ 2+ 4 2- 2+ much less than Mn 2+ . On this basis, Cd 2+ is the most toxic of the trace elements tested

Structure of human ubiquitin-conjugating enzyme E2 G2 (UBE2G2/UBC7)

International Nuclear Information System (INIS)

Arai, Ryoichi; Yoshikawa, Seiko; Murayama, Kazutaka; Imai, Yuzuru; Takahashi, Ryosuke; Shirouzu, Mikako; Yokoyama, Shigeyuki

2006-01-01

The crystal structure of human UBE2G2/UBC7 was solved at 2.56 Å resolution. The superimposition of UBE2G2 on UbcH7 in a c-Cbl–UbcH7–ZAP70 ternary complex suggested that the two loop regions of UBE2G2 interact with the RING domain in a similar way as UbcH7. The human ubiquitin-conjugating enzyme E2 G2 (UBE2G2/UBC7) is involved in protein degradation, including a process known as endoplasmic reticulum-associated degradation (ERAD). The crystal structure of human UBE2G2/UBC7 was solved at 2.56 Å resolution. The UBE2G2 structure comprises a single domain consisting of an antiparallel β-sheet with four strands, five α-helices and two 3 10 -helices. Structural comparison of human UBE2G2 with yeast Ubc7 indicated that the overall structures are similar except for the long loop region and the C-terminal helix. Superimposition of UBE2G2 on UbcH7 in a c-Cbl–UbcH7–ZAP70 ternary complex suggested that the two loop regions of UBE2G2 interact with the RING domain in a similar way to UbcH7. In addition, the extra loop region of UBE2G2 may interact with the RING domain or its neighbouring region and may be involved in the binding specificity and stability

Determination of the absolute configuration of (+)-neopentyl-1-d alcohol by neutron and x-ray diffraction analysis.

Science.gov (United States)

Yuan, H S; Stevens, R C; Bau, R; Mosher, H S; Koetzle, T F

1994-12-20

The absolute configuration of (+)-neopentyl-1-d alcohol, prepared by the reduction of 2,2-dimethylpropanal-1-d by actively fermenting yeast, has been determined to be S by neutron diffraction. The neutron study was carried out on the phthalate half ester of neopentyl-1-d alcohol, crystallized as its strychnine salt. The absolute configuration of the (-)-strychninium cation was first determined by an x-ray anomalous dispersion study of its iodide salt. The chiral skeleton of strychnine then served as a reference from which the absolute configuration of the -O-CHD-C(CH3)3 group of neopentyl phthalate was determined. Difference Fourier maps calculated from the neutron data showed unambiguously that the -O-CHD-C(CH3)3 groups of both independent molecules in the unit cell had the S configuration. This work proves conclusively that the yeast system reduces aldehydes by delivering hydrogen to the re face of the carbonyl group. Crystallographic details: (-)-strychninium (+)-neopentyl-1-d phthalate, space group P2(1) (monoclinic), a = 18.564(6) A, b = 7.713(2) A, c = 23.361(8) A, beta = 94.18(4) degrees, V = 3336.0(5) A3, Z = 2 (T = 100 K). Final agreement factors are R(F) = 0.073 for 2768 reflections collected at room temperature (x-ray analysis) and R(F) = 0.144 for 960 reflections collected at 100 K (neutron analysis).

The gamma-ray spectra of 5-carbon alkane isomers in the positron annihilation process

International Nuclear Information System (INIS)

Ma, Xiaoguang; Zhu, Yinghao; Liu, Yang

2016-01-01

The gamma-ray spectra of pentane (C_5H_1_2) and its two isomers, i.e., 2-Methylbutane (CH_3C(CH_3)HC_2H_5) and 2,2-Dimethylpropane (C(CH_3)_4) have been studied theoretically in the present work. The recent experimental gamma-ray spectra of these three molecules show that they have the same Doppler shifts, although their molecular structures are dramatically different. In order to reveal why the gamma-ray spectra of these molecules are less sensitive to the molecular structures, the one-dimensional gamma-ray spectra and spherically averaged momentum (SAM) distributions, the two-dimensional angular correlation of annihilation radiation (ACAR), and the three-dimensional momentum distributions of the positron–electron pair are studied. The one-centered momentum distributions of the electrons are found to play more important role than the multi-centered coordinate distributions. The present theoretical predictions have confirmed the experimental findings for the first time. The dominance of the inner valence electrons in the positron–electron annihilation process has also been suggested in the present work. - Highlights: • The structure effects only play a minor role in the one-dimension gamma-ray spectra. • The present study further confirms the dominance of the inner valence electrons in the positron–electron annihilation process. • The momentum distributions of the electrons play more important role than the coordinate distributions.

K2V2O2(AsO42

Directory of Open Access Journals (Sweden)

Thierry Roisnel

2012-07-01

Full Text Available The vanadium oxide arsenate with formula K2V2O2(AsO42, dipotassium divanadium(IV dioxide diarsenate, has been synthesized by solid-state reaction in an evacuated silica ampoule. Its structure is isotypic with K2V2O2(PO42. The framework is built up from corner-sharing VO6 octahedra and AsO4 tetrahedra, creating an infinite [VAsO8]∞ chain running along the a- and c-axis directions. The K+ cations are located in hexagonal tunnels, which are delimited by the connection of the [VAsO8]∞ chains.

Syntheses, and crystal and electronic structures of the new Zintl phases Na2ACdSb2 and K2ACdSb2 (A=Ca, Sr, Ba, Eu, Yb): Structural relationship with Yb2CdSb2 and the solid solutions Sr2-xAxCdSb2, Ba2-xAxCdSb2 and Eu2-xYbxCdSb2

International Nuclear Information System (INIS)

Saparov, Bayrammurad; Saito, Maia; Bobev, Svilen

2011-01-01

Presented are the details of the syntheses, crystal and electronic structures of a new family of Zintl phases Na 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb), as well as the solid solutions Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 and Eu 2-x Yb x CdSb 2 . The structures of Na 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb) were determined to be of a new type with the non-centrosymmetric space group Pmc2 1 (no. 26), Pearson symbol oP12, with lattice parameters a=4.684(1)-4.788(1) A; b=9.099(3)-9.117(2) A; c=7.837(1)-8.057(2) A for the Na 2 ACdSb 2 series, and a=4.6637(9)-5.0368(8) A; b=9.100(2)-9.8183(15) A; and c=7.7954(15)-8.4924(13) A for K 2 ACdSb 2 , respectively. The solid solutions Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 and Eu 2-x Yb x CdSb 2 (x∼1) are isostructural and isoelectronic to the recently reported Yb 2 CdSb 2 (space group Cmc2 1 (no. 36), Pearson symbol cP20). All discussed structures are based upon CdSb 2 4- polyanionic layers, similar to the ones observed in Yb 2 CdSb 2 , with various alkali- and/or alkaline-earth cations coordinated to them. Magnetic susceptibility and Seebeck coefficient measurements on selected Eu 2-x Yb x CdSb 2 samples, taken at low temperatures up to 300 K, are also reported. -- Graphical abstract: The quaternary Zintl phases Na 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb) with novel layered structures have been synthesized for the first time and structurally characterized by single-crystal X-ray diffraction. Reported as well are the results from crystallographic and property studies of the closely related solid solutions Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 (x∼1), and Eu 2-x Yb x CdSb 2 (1 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb) are new quaternary Zintl phases. → Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 (x∼1), and Eu 2-x Yb x CdSb 2 (1 4 tetrahedra. → Eu 2-x Yb x CdSb 2 (1< x<2) exhibit high Seebeck coefficient (217 μV/K at RT).

Comparative study of pinning and creep in Tl2Ba2CaCu2O8 and Bi2Sr2CaCu2O8 single crystals

International Nuclear Information System (INIS)

Oussena, M.; Porter, S.; Volkozub, A.V.; de Groot, P.A.J.; Lanchester, P.C.; Ogborne, D.; Weller, M.T.; Balakrishnan, G.; Paul, D.M.

1993-01-01

We have compared the pinning and creep in two identically shaped single crystals, Tl 2 Ba 2 CaCu 2 O 8 (Tl 2:2:1:2) and Bi 2 Sr 2 CaCu 2 O 8 (Bi 2:2:1:2) using magnetometry. The critical current density, J c , deduced from the M-H hysteresis loops is found to be the highest in Bi 2:2:1:2 at low temperatures (T c , in this temperature range, is similar for both crystals. At higher temperatures, J c is found to decrease more rapidly with magnetic field in Bi 2:2:1:2 than in Tl 2:2:1:2. The critical current also decreases more quickly with temperature in Bi 2:2:1:2 leading to a vanishing J c at temperatures lower than in the case of Tl 2:2:1:2. I-V characteristic curves have been obtained from measurements of magnetic-sweep-rate dependencies of the hysteresis loops. We have found that the characteristic temperature at which flux motion becomes important is significantly higher in Tl 2:2:1:2 than in Bi 2:2:1:2

Lanthanide complexes of 2-aminoacetophenone and 2-acetylaminoacetophenone 2-thenoylhydrazone

International Nuclear Information System (INIS)

Singh, Praveen K.; Singh, B.

1998-01-01

The reaction of lanthanide chlorides with 2-aminoacetophenone-2-thenoyl- hydrazone and 2-acetylaminoacetophenone-2-thenoylhydrazone yield complexes of the type [Ln(aath) 2 Cl 2 (H 2 )O]Cl and [Ln(acaath) 2 Cl 2 ]Cl. These complexes have been characterized by molar conductance, magnetic susceptibility, TGA, DTA and various spectroscopic techniques such as mass, IR, NMR, UV - visible and emission spectra. Mass spectral data indicate the aath complexes to be monomeric. Thermal stability of the complexes and presence of one water molecule in aath complex is indicated by TGA and DTA studies. Electronic spectra of Pr(III) and Nd(III) complexes show the coordination number to be nine and eight around the metal ions in the aath and acaath complexes, respectively. This has also been inferred from the spectral features of the hypersensitive transition in the Nd(III) complexes. The lowering in coordination number from aath to acaath complexes may be attributed to increase in chelate ring size and/or steric/inductive effect of methyl group. Emission spectral studies of the [Eu(aath) 2 Cl 2 (H 2 O)]Cl and [Eu(acaath) 2 Cl 2 ]Cl suggest tricapped trigonal prismatic (D 3h ) and square antiprismatic (D 4d ) geometry, respectively. (author)

Zn2+, Cd2+, Hg2+ thiolates - derivatives of 2, 3, 5-trifluoro-4,6-bis(trifluoromethyl)thiophenol and heptafluoro-2-thionaphthol

International Nuclear Information System (INIS)

Larionov, S.V.; Kirichenko, V.N.; Platonov, V.E.; Maksimov, A.M.; Rodionov, P.P.; Fadeeva, V.P.; Oglezneva, I.M.; Lisojvan, V.I.; AN SSSR, Novosibirsk

1992-01-01

Zn 2+ , Cd 2+ , Hg 2+ coordination compounds with 2, 3, 5 -trifluoro- 4,6 bis(trifluoromethyl)trhiophenol (MHal) and heptafluoro-2-thionophthal (HT) of ZnHal 2 (CH 3 OH), CdHal 2 , HgHal 2 and MT 2 (M=Zn, Cd, Hg) composition, are obtained. Complexes are studied using thermal and X-ray phase analysis, vapour phase osmometry and IR spectroscopy, ZnHal 2 (CH 3 OH), CdHal 2 , ZnT 2 , HgHfl 2 , HgT 2 compounds in acetone solutions are in monomeric state, while in CdT 2 commeric particles. Frequencies of mostly valent vibrations of Cd-S bond are observed at 241 (CdHal 2 ), 225 (CdT 2 )

Intramolecular ketenimine-ketenimine [2 + 2] and [4 + 2] cycloadditions.

Science.gov (United States)

Alajarín, Mateo; Bonillo, Baltasar; Sanchez-Andrada, Pilar; Vidal, Angel; Bautista, Delia

2007-07-20

Bis(ketenimines), in which the two heterocumulenic functions are placed in close proximity on a carbon skeleton to allow their mutual interaction, show a rich and not easily predictable chemistry. Intramolecular [2 + 2] or [4 + 2] cycloadditions are, respectively, observed when both ketenimine functions are supported on either ortho-benzylic or 2,2'-biphenylenic scaffolds. In addition, nitrogen-to-carbon [1,3] and [1,5] shifts of arylmethyl groups in N-arylmethyl-C,C-diphenyl ketenimines are also disclosed.

Raman spectroscopy of DNA-metal complexes. II. The thermal denaturation of DNA in the presence of Sr2+, Ba2+, Mg2+, Ca2+, Mn2+, Co2+, Ni2+, and Cd2+.

Science.gov (United States)

Duguid, J G; Bloomfield, V A; Benevides, J M; Thomas, G J

1995-12-01

Differential scanning calorimetry, laser Raman spectroscopy, optical densitometry, and pH potentiometry have been used to investigate DNA melting profiles in the presence of the chloride salts of Ba2+, Sr2+, Mg2+, Ca2+, Mn2+, Co2+, Ni2+, and Cd2+. Metal-DNA interactions have been observed for the molar ratio [M2+]/[PO2-] = 0.6 in aqueous solutions containing 5% by weight of 160 bp mononucleosomal calf thymus DNA. All of the alkaline earth metals, plus Mn2+, elevate the melting temperature of DNA (Tm > 75.5 degrees C), whereas the transition metals Co2+, Ni2+, and Cd2+ lower Tm. Calorimetric (delta Hcal) and van't Hoff (delta HVH) enthalpies of melting range from 6.2-8.7 kcal/mol bp and 75.6-188.6 kcal/mol cooperative unit, respectively, and entropies from 17.5 to 24.7 cal/K mol bp. The average number of base pairs in a cooperative melting unit () varied from 11.3 to 28.1. No dichotomy was observed between alkaline earth and transition DNA-metal complexes for any of the thermodynamic parameters other than their effects on Tm. These results complement Raman difference spectra, which reveal decreases in backbone order, base unstacking, distortion of glycosyl torsion angles, and rupture of hydrogen bonds, which occur after thermal denaturation. Raman difference spectroscopy shows that transition metals interact with the N7 atom of guanine in duplex DNA. A broader range of interaction sites with single-stranded DNA includes ionic phosphates, the N1 and N7 atoms of purines, and the N3 atom of pyrimidines. For alkaline earth metals, very little interaction was observed with duplex DNA, whereas spectra of single-stranded complexes are very similar to those of melted DNA without metal. However, difference spectra reveal some metal-specific perturbations at 1092 cm-1 (nPO2-), 1258 cm-1 (dC, dA), and 1668 cm-1 (nC==O, dNH2 dT, dG, dC). Increased spectral intensity could also be observed near 1335 cm-1 (dA, dG) for CaDNA. Optical densitometry, employed to detect DNA

Strain engineering of WS2, WSe2, and WTe2

KAUST Repository

Amin, Bin

2014-01-01

We perform first-principles calculations to investigate the structural, electronic, and vibrational properties of WS2, WSe2, and WTe2 monolayers, taking into account the strong spin orbit coupling. A transition from a direct to an indirect band gap is achieved for compressive strain of 1% for WS2, 1.5% for WSe2, and 2% for WTe 2, while the nature of the band gap remains direct in the case of tensile strain. The size of the band gap passes through a maximum under compressive strain and decreases monotonically under tensile strain. A strong spin splitting is found for the valence band in all three compounds, which is further enhanced by tensile strain. The mobility of the electrons grows along the series WS2 < WSe2 < WTe2. This journal is © the Partner Organisations 2014.

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.

Crystal structures of ZnCl2·2.5H2O, ZnCl2·3H2O and ZnCl2·4.5H2O

Directory of Open Access Journals (Sweden)

Erik Hennings

2014-12-01

Full Text Available The formation of different complexes in aqueous solutions is an important step in understanding the behavior of zinc chloride in water. The structure of concentrated ZnCl2 solutions is governed by coordination competition of Cl− and H2O around Zn2+. According to the solid–liquid phase diagram, the title compounds were crystallized below room temperature. The structure of ZnCl2·2.5H2O contains Zn2+ both in a tetrahedral coordination with Cl− and in an octahedral environment defined by five water molecules and one Cl− shared with the [ZnCl4]2− unit. Thus, these two different types of Zn2+ cations form isolated units with composition [Zn2Cl4(H2O5] (pentaaqua-μ-chlorido-trichloridodizinc. The trihydrate {hexaaquazinc tetrachloridozinc, [Zn(H2O6][ZnCl4]}, consists of three different Zn2+ cations, one of which is tetrahedrally coordinated by four Cl− anions. The two other Zn2+ cations are each located on an inversion centre and are octahedrally surrounded by water molecules. The [ZnCl4] tetrahedra and [Zn(H2O6] octahedra are arranged in alternating rows parallel to [001]. The structure of the 4.5-hydrate {hexaaquazinc tetrachloridozinc trihydrate, [Zn(H2O6][ZnCl4]·3H2O}, consists of isolated octahedral [Zn(H2O6] and tetrahedral [ZnCl4] units, as well as additional lattice water molecules. O—H...O hydrogen bonds between the water molecules as donor and ZnCl4 tetrahedra and water molecules as acceptor groups leads to the formation of a three-dimensional network in each of the three structures.

The europium(II) oxide halides Eu{sub 2}OBr{sub 2} and Eu{sub 2}OI{sub 2}; Die Europium(II)-Oxidhalogenide Eu{sub 2}OBr{sub 2} und Eu{sub 2}OI{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Rudolph, Daniel; Schleid, Thomas [Stuttgart Univ. (Germany). Inst. fuer Anorganische Chemie

2017-07-01

The syntheses and crystal structures of the two isotypic europium(II) oxide halides Eu{sub 2}OBr{sub 2} and Eu{sub 2}OI{sub 2} are reported. They crystallize orthorhombically in the space group Ibam (Z=4; Eu{sub 2}OBr{sub 2}: a=709.86(5), b=1200.34(9), c=628.71(4) pm; Eu{sub 2}OI{sub 2}: a=739.78(5), b=1295.13(9), c=644.82(4) pm). The unit cell parameters presented here, and thus the interatomic distances of Eu{sub 2}OI{sub 2}, are significantly smaller than the ones reported in the literature, which is explained by the substitution of europium with larger barium cations due to the synthesis route described in the early study. Central building blocks of both crystal structures are trans-edge-connected [OEu{sub 4}]{sup 6+} tetrahedra forming straight {sup 1}{sub ∞}{[OEu"e_4_/_2]"2"+} chains running parallel to the [001] direction. Bundled like a hexagonal rod packing, their interaction is achieved by Br{sup -} or I{sup -} anions for charge compensation.

Synthesis, structure and magnetic behavior of a new three-dimensional Manganese phosphite-oxalate: [C2N2H10][Mn2II(OH2)2(HPO3)2(C2O4)

International Nuclear Information System (INIS)

Ramaswamy, Padmini; Mandal, Sukhendu; Natarajan, Srinivasan

2009-01-01

A novel manganese phosphite-oxalate, [C 2 N 2 H 10 ][Mn 2 II (OH 2 ) 2 (HPO 3 ) 2 (C 2 O 4 )] has been hydothermally synthesized and its structure determined by single-crystal X-ray diffraction. The structure consists of neutral manganese phosphite layers, [Mn(HPO 3 )] ∞ , formed by MnO 6 octahedra and HPO 3 units, cross-linked by the oxalate moieties. The organic cations occupy the middle of the 8-membered one-dimensional channels. Magnetic studies indicate weak antiferromagnetic interactions between the Mn 2+ ions. - Abstract: A new antiferromagnetic three-dimensional inorganic-organic hybrid compound, [C 2 N 2 H 10 ][Mn 2 II (OH 2 ) 2 (HPO 3 ) 2 (C 2 O 4 )] has been prepared hydrothermally. The compound has neutral manganese layers pillared by oxalate units. The neutral manganese layers are shown here. Display Omitted

Emission analysis of Tb3+ -and Sm3+ -ion-doped (Li2 O/Na2 O/K2 O) and (Li2 O + Na2 O/Li2 O + K2 O/K2 O + Na2 O)-modified borosilicate glasses.

Science.gov (United States)

Naveen Kumar Reddy, B; Sailaja, S; Thyagarajan, K; Jho, Young Dahl; Sudhakar Reddy, B

2018-05-01

Four series of borosilicate glasses modified by alkali oxides and doped with Tb 3+ and Sm 3+ ions were prepared using the conventional melt quenching technique, with the chemical composition 74.5B 2 O 3 + 10SiO 2 + 5MgO + R + 0.5(Tb 2 O 3 /Sm 2 O 3 ) [where R = 10(Li 2 O /Na 2 O/K 2 O) for series A and C, and R = 5(Li 2 O + Na 2 O/Li 2 O + K 2 O/K 2 O + Na 2 O) for series B and D]. The X-ray diffraction (XRD) patterns of all the prepared glasses indicate their amorphous nature. The spectroscopic properties of the prepared glasses were studied by optical absorption analysis, photoluminescence excitation (PLE) and photoluminescence (PL) analysis. A green emission corresponding to the 5 D 4 → 7 F 5 (543 nm) transition of the Tb 3+ ions was registered under excitation at 379 nm for series A and B glasses. The emission spectra of the Sm 3+ ions with the series C and D glasses showed strong reddish-orange emission at 600 nm ( 4 G 5/2 → 6 H 7/2 ) with an excitation wavelength λ exci = 404 nm ( 6 H 5/2 → 4 F 7/2 ). Furthermore, the change in the luminescence intensity with the addition of an alkali oxide and combinations of these alkali oxides to borosilicate glasses doped with Tb 3+ and Sm 3+ ions was studied to optimize the potential alkali-oxide-modified borosilicate glass. Copyright © 2017 John Wiley & Sons, Ltd.

Synthesis of 1-(2,3-dihydroxypropyl)-2-nitro-1H-imidazole-2-14C and N-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-YL-2-14C)acetamide

International Nuclear Information System (INIS)

Fong, M.T.; Leaffer, M.A.

1986-01-01

We have prepared the 14 C-labeled analogs of NSC 261036, 1-(2,3-dihydroxypropyl)-2-nitro-1H-imidazole-2- 14 C, and NSC 301467, N-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl-2- 14 C) acetamide, for pharmacological, drug distribution, and mechanisms of action studies. The latter is an analog designed for lower toxicity and improved properties. The former is a metabolite of, and appears to be less toxic than, misonidazole. (author)

Tris[2-(2H-indazol-2-ylethyl]amine

Directory of Open Access Journals (Sweden)

Saúl Ovalle

2012-06-01

Full Text Available The title tertiary amine, C27H27N7, a potential tripodal ligand for coordination chemistry, crystallizes with the central N atom located on a threefold axis of a trigonal cell. The gauche conformation of the N(amime—CH2—CH2—N(indazole chain [torsion angle = −64.2 (2°] places the pendant 2H-indazole heterocycles surrounding the symmetry axis, affording a claw-like shaped molecule. Two symmetry-related indazole planes in the molecule make an acute angle of 60.39 (4°. The lone pair of the tertiary N atom is located inside the cavity, and should thus be inactive (as a ligand. In the crystal, neither significant π–π nor C—H...π interactions between molecules are found.

Diacylglycerol Acyltransferase-2 (DGAT2) and Monoacylglycerol Acyltransferase-2 (MGAT2) Interact to Promote Triacylglycerol Synthesis*

Science.gov (United States)

Jin, Youzhi; McFie, Pamela J.; Banman, Shanna L.; Brandt, Curtis; Stone, Scot J.

2014-01-01

Acyl CoA:1,2-diacylglycerol acyltransferase (DGAT)-2 is an integral membrane protein that catalyzes triacylglycerol (TG) synthesis using diacylglycerol and fatty acyl CoA as substrates. DGAT2 resides in the endoplasmic reticulum (ER), but when cells are incubated with fatty acids, DGAT2 interacts with lipid droplets presumably to catalyze localized TG synthesis for lipid droplet expansion. Previous studies have shown that DGAT2 interacts with proteins that synthesize its fatty acyl CoA substrates. In this study, we provide additional evidence that DGAT2 is present in a protein complex. Using a chemical cross-linker, disuccinimidyl suberate (DSS), we demonstrated that DGAT2 formed a dimer and was also part of a protein complex of ∼650 kDa, both in membranes and on lipid droplets. Using co-immunoprecipitation experiments and an in situ proximity ligation assay, we found that DGAT2 interacted with monoacylglycerol acyltransferase (MGAT)-2, an enzyme that catalyzes the synthesis of diacylglycerol. Deletion mutagenesis showed that the interaction with MGAT2 was dependent on the two transmembrane domains of DGAT2. No significant interaction of DGAT2 with lipin1, another enzyme that synthesizes diacylglycerol, could be detected. When co-expressed in cells, DGAT2 and MGAT2 co-localized in the ER and on lipid droplets. Co-expression also resulted in increased TG storage compared with expression of DGAT2 or MGAT2 alone. Incubating McArdle rat hepatoma RH7777 cells with 2-monoacylglycerol caused DGAT2 to translocate to lipid droplets. This also led to the formation of large cytosolic lipid droplets, characteristic of DGAT2, but not DGAT1, and indicated that DGAT2 can utilize monoacylglycerol-derived diacylglycerol. These findings suggest that the interaction of DGAT2 and MGAT2 serves to channel lipid substrates efficiently for TG biosynthesis. PMID:25164810

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.

Preparation and luminescence properties of Eu2+-doped CaSi2O2-dN2+2/3d phosphors

International Nuclear Information System (INIS)

Gu Yunxin; Zhang Qinghong; Wang Hongzhi; Li Yaogang

2009-01-01

Eu 2+ -doped CaSi 2 O 2-d N 2+2/3d phosphors for white LED lamps were prepared by solid-state reaction, and the effects of heat-treatment conditions and the overall composition of host lattice on the optical properties have been discussed. Eu 2+ -doped CaSi 2 O 2-d N 2+2/3d displayed a single broad emission band peak at 540 nm, which could be assigned to the allowed transition of Eu 2+ from the lowest crystal field component of 4f 6 5d to 4f 7 ground-state level. The excitation band of samples, extending from UV to blue, is extremely wide, so the phosphors are suitable for white LED lamps in combination with a UV or blue LED dies. The highest PL intensity is found for the sample sintered at 1400 0 C. Moreover, the emission intensity decreases when N partially replaces O. A red shift of emission wavelength did not occur with increasing of the N content.

N-(2-Chlorophenyl-2-methylbenzamide

Directory of Open Access Journals (Sweden)

B. Thimme Gowda

2008-08-01

Full Text Available In the structure of the title compound (N2CP2MBA, C14H12ClNO, the conformations of the N—H and C=O bonds are trans to each other. Furthermore, the conformation of the N—H bond is syn to the ortho-chloro group in the aniline ring and the C=O bond is syn to the ortho-methyl substituent in the benzoyl ring, similar to what is observed in 2-chloro-N-(2-chlorophenylbenzamide and 2-methyl-N-phenylbenzamide. The amide group makes almost the same dihedral angles of 41.2 (14 and 42.2 (13° with the aniline and benzoyl rings, respectively, while the dihedral angle between the benzoyl and aniline rings is only 7.4 (3°. The molecules in N2CP2MBA are packed into chains through N—H...O hydrogen bonds.

Synthesis and X-ray crystal structure of (OsO(3)F(2))(2)2XeOF(4) and the Raman spectra of (OsO(3)F(2))(infinity), (OsO(3)F(2))(2), and (OsO(3)F(2))(2)2XeOF(4).

Science.gov (United States)

Hughes, Michael J; Mercier, Hélène P A; Schrobilgen, Gary J

2009-05-18

The adduct, (OsO(3)F(2))(2)2XeOF(4), was synthesized by dissolution of the infinite chain polymer, (OsO(3)F(2))(infinity), in XeOF(4) solvent at room temperature followed by removal of excess XeOF(4) under dynamic vacuum at 0 degrees C. Continued pumping at 0 degrees C resulted in removal of associated XeOF(4), yielding (OsO(3)F(2))(2), a new low-temperature phase of OsO(3)F(2). Upon standing at 25 degrees C for 1(1)/(2) h, (OsO(3)F(2))(2) underwent a phase transition to the known monoclinic phase, (OsO(3)F(2))(infinity). The title compounds, (OsO(3)F(2))(infinity), (OsO(3)F(2))(2), and (OsO(3)F(2))(2)2XeOF(4) have been characterized by low-temperature (-150 degrees C) Raman spectroscopy. Crystallization of (OsO(3)F(2))(2)2XeOF(4) from XeOF(4) solution at 0 degrees C yielded crystals suitable for X-ray structure determination. The structural unit contains the (OsO(3)F(2))(2) dimer in which the OsO(3)F(3) units are joined by two Os---F---Os bridges having fluorine bridge atoms that are equidistant from the osmium centers (2.117(5) and 2.107(4) A). The dimer coordinates to two XeOF(4) molecules through Os-F...Xe bridges in which the Xe...F distances (2.757(5) A) are significantly less than the sum of the Xe and F van der Waals radii (3.63 A). The (OsO(3)F(2))(2) dimer has C(i) symmetry in which each pseudo-octahedral OsO(3)F(3) unit has a facial arrangement of oxygen ligands with XeOF(4) molecules that are only slightly distorted from their gas-phase C(4v) symmetry. Quantum-chemical calculations using SVWN and B3LYP methods were employed to calculate the gas-phase geometries, natural bond orbital analyses, and vibrational frequencies of (OsO(3)F(2))(2), (OsO(3)F(2))(2)2XeOF(4), XeOF(4), OsO(2)F(4), and (mu-FOsO(3)F(2))(2)OsO(3)F(-) to aid in the assignment of the experimental vibrational frequencies of (OsO(3)F(2))(2), (OsO(3)F(2))(2)2XeOF(4), and (OsO(3)F(2))(infinity). The vibrational modes of the low-temperature polymeric phase, (OsO(3)F(2))(infinity), have been

First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y=F and OH) all-2D semiconductor/metal contacts

KAUST Repository

Gan, Liyong

2013-06-13

First-principles calculations are used to explore the geometry, bonding, and electronic properties of MoS2/Ti2C and MoS2/Ti2CY2 (Y = F and OH) semiconductor/metal contacts. The structure of the interfaces is determined. Strong chemical bonds formed at the MoS2/Ti2C interface result in additional states next to the Fermi level, which extend over the three atomic layers of MoS2 and induce a metallic character. The interaction in MoS2/Ti2CY2, on the other hand, is weak and not sensitive to the specific geometry, and the semiconducting nature thus is preserved. The energy level alignment implies weak and strong n-type doping of MoS2 in MoS2/Ti2CF2 and MoS2/Ti2C(OH)2, respectively. The corresponding n-type Schottky barrier heights are 0.85 and 0.26 eV. We show that the MoS2/Ti2CF2 interface is close to the Schottky limit. At the MoS2/Ti2C(OH)2 interface, we find that a strong dipole due to charge rearrangement induces the Schottky barrier. The present interfaces are well suited for application in all-two-dimensional devices.

First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y=F and OH) all-2D semiconductor/metal contacts

KAUST Repository

Gan, Liyong; Huang, Dan; Schwingenschlö gl, Udo; Zhao, Yu-Jun

2013-01-01

First-principles calculations are used to explore the geometry, bonding, and electronic properties of MoS2/Ti2C and MoS2/Ti2CY2 (Y = F and OH) semiconductor/metal contacts. The structure of the interfaces is determined. Strong chemical bonds formed at the MoS2/Ti2C interface result in additional states next to the Fermi level, which extend over the three atomic layers of MoS2 and induce a metallic character. The interaction in MoS2/Ti2CY2, on the other hand, is weak and not sensitive to the specific geometry, and the semiconducting nature thus is preserved. The energy level alignment implies weak and strong n-type doping of MoS2 in MoS2/Ti2CF2 and MoS2/Ti2C(OH)2, respectively. The corresponding n-type Schottky barrier heights are 0.85 and 0.26 eV. We show that the MoS2/Ti2CF2 interface is close to the Schottky limit. At the MoS2/Ti2C(OH)2 interface, we find that a strong dipole due to charge rearrangement induces the Schottky barrier. The present interfaces are well suited for application in all-two-dimensional devices.

System of Sr(NO2)2-Sr(OH)2-H2O at 25 deg C

International Nuclear Information System (INIS)

Popova, T.B.; Berdyukova, V.A.; Khutsistova, F.M.

1990-01-01

Sr(NO 2 ) 2 -Sr(OH) 2 -H 2 O system was investigated by the methods of solubility, density, viscosity, electric conductivity and refractometry. It was established that its compoments form the compound 4Sr(NO 2 ) 2 xSr(OH) 2 x8H 2 O. The compound was separated from solution; its density, decomposition temperature were determined; IR spectra and X-ray patterns of prepared and initial compounds were obtained

Electron excitation cross sections for the 2s(2)2p(3)4S(O) -- 2s(2)2p(3)2D(O) (forbidden) and 4S(O) -- 2s2p(4) 4P (resonance) transitions in O II

Science.gov (United States)

Zuo, M.; Smith, Steven J.; Chutjian, A.; Williams, I. D.; Tayal, S. S.; Mclaughlin, Brendan M.

1995-01-01

Experimental and theoretical excitation cross sections are reported for the first forbidden transition 4S(O) -- 2S(2)2p(3) 2D(O) (lambda-lambda 3726, 3729) and the first allowed (resonance) transition 4S(O) -- 2s2p(4) 4P(lambda-833) in O II. Use is made of electron energy loss and merged-beams methods. The electron energy range covered is 3.33 (threshold) to 15 eV for the S -- D transition, and 14.9 (threshold) to 40 eV for the S -- P transition. Care was taken to assess and minimize the metastable fraction of the O II beam. An electron mirror was designed and tested to reflect inelastically backscattered electrons into the forward direction to account for the full range of polar scattering angles. Comparisons are made between present experiments and 11-state R-matrix calculations. Calculations are also presented for the 4S(O) -- 2s(2)2p(3)2P(O) (lambda-2470) transition.

Dentritic Carbosilanes Containing Silicon-Bonded 1-[C6H2(CH2NMe2)2-3,5-Li-4] or 1-[C6H3(CH2NMe2)-4-Li-3] Mono-and Bis(amino)aryllithium End Groups: Structure of {[CH2SiMe2C6H3(CH2NMe2)-4-Li-3]2}2

NARCIS (Netherlands)

Koten, G. van; Kleij, A.W.; Kleijn, H.; Jastrzebski, J.T.B.H.; Smeets, W.J.J.; Spek, A.L.

1999-01-01

A useful synthetic procedure for the incorporation of the potentially multidentate monoanionic 1-[C6H2(CH2NMe2)2-3,5]- (=NCN) and 1-[C6H3(CH2NMe2)-4]- (=CN) ligands via the para-position on the periphery of carbosilane (CS) dendrimers has been developed. Lithiation of suitable brominated precursors

INSERTION CHEMISTRY OF CP-ASTERISK(2)Y(2-PYRIDYL) AND MOLECULAR-STRUCTURE OF THE UNEXPECTED CO INSERTION PRODUCT (CP-ASTERISK(2)Y)2(MU-ETA-2-ETA-2-OC(NC5H4)2)

NARCIS (Netherlands)

DEELMAN, BJ; STEVELS, WM; TEUBEN, JH; LAKIN, MT; SPEK, AL

1994-01-01

Pyridine is metalated selectively at the 2-position by (Cp*2YH)2 to yield Cp*2Y(2-pyridyl) (1). Compound 1 reacts with H2 to give the hydride addition product Cp*2Y(NC5H6) (2). With THF and pyridine the adducts Cp*2Y(eta2-2-pyridyl)(THF) (3) and Cp*2Y(eta1-2-pyridyl)-(py) (4) are formed. The

Diacylglycerol acyltransferase-2 (DGAT2) and monoacylglycerol acyltransferase-2 (MGAT2) interact to promote triacylglycerol synthesis.

Science.gov (United States)

Jin, Youzhi; McFie, Pamela J; Banman, Shanna L; Brandt, Curtis; Stone, Scot J

2014-10-10

Acyl CoA:1,2-diacylglycerol acyltransferase (DGAT)-2 is an integral membrane protein that catalyzes triacylglycerol (TG) synthesis using diacylglycerol and fatty acyl CoA as substrates. DGAT2 resides in the endoplasmic reticulum (ER), but when cells are incubated with fatty acids, DGAT2 interacts with lipid droplets presumably to catalyze localized TG synthesis for lipid droplet expansion. Previous studies have shown that DGAT2 interacts with proteins that synthesize its fatty acyl CoA substrates. In this study, we provide additional evidence that DGAT2 is present in a protein complex. Using a chemical cross-linker, disuccinimidyl suberate (DSS), we demonstrated that DGAT2 formed a dimer and was also part of a protein complex of ∼ 650 kDa, both in membranes and on lipid droplets. Using co-immunoprecipitation experiments and an in situ proximity ligation assay, we found that DGAT2 interacted with monoacylglycerol acyltransferase (MGAT)-2, an enzyme that catalyzes the synthesis of diacylglycerol. Deletion mutagenesis showed that the interaction with MGAT2 was dependent on the two transmembrane domains of DGAT2. No significant interaction of DGAT2 with lipin1, another enzyme that synthesizes diacylglycerol, could be detected. When co-expressed in cells, DGAT2 and MGAT2 co-localized in the ER and on lipid droplets. Co-expression also resulted in increased TG storage compared with expression of DGAT2 or MGAT2 alone. Incubating McArdle rat hepatoma RH7777 cells with 2-monoacylglycerol caused DGAT2 to translocate to lipid droplets. This also led to the formation of large cytosolic lipid droplets, characteristic of DGAT2, but not DGAT1, and indicated that DGAT2 can utilize monoacylglycerol-derived diacylglycerol. These findings suggest that the interaction of DGAT2 and MGAT2 serves to channel lipid substrates efficiently for TG biosynthesis. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

Thermodynamic modeling of NH_3-CO_2-SO_2-K_2SO_4-H_2O system for combined CO_2 and SO_2 capture using aqueous NH_3

International Nuclear Information System (INIS)

Qi, Guojie; Wang, Shujuan

2017-01-01

Highlights: • A new application of aqueous NH_3 based combined CO_2 and SO_2 process was proposed. • A thermodynamic model simulated the heat of absorption and the K_2SO_4 precipitation. • The CO_2 content can be regenerated in a stripper with lower heat of desorption. • The SO_2 content can be removed by K_2SO_4 precipitation from the lean NH_3 solvent. - Abstract: A new application of aqueous NH_3 based post-combustion CO_2 and SO_2 combined capture process was proposed to simultaneously capture CO_2 and SO_2, and remove sulfite by solid (K_2SO_4) precipitation method. The thermodynamic model of the NH_3-CO_2-SO_2-K_2SO_4-H_2O system for the combined CO_2 and SO_2 capture process was developed and validated in this work to analyze the heat of CO_2 and SO_2 absorption in the NH_3-CO_2-SO_2-H_2O system, and the K_2SO_4 precipitation characteristics in the NH_3-CO_2-SO_2-K_2SO_4-H_2O system. The average heat of CO_2 absorption in the NH_3-CO_2-H_2O system at 40 °C is around −73 kJ/mol CO_2 in 2.5 wt% NH_3 with CO_2 loading between 0.2 and 0.5 C/N. The average heat of SO_2 absorption in the NH_3-SO_2-H_2O system at 40 °C is around −120 kJ/mol SO_2 in 2.5 wt% NH_3 with SO_2 loading between 0 and 0.5 S/N. The average heat of CO_2 absorption in the NH_3-CO_2-SO_2-H_2O system at 40 °C is 77, 68, and 58 kJ/mol CO_2 in 2.5 wt% NH_3 with CO_2 loading between 0.2 and 0.5 C/N, when SO_2 loading is 0, 0.1, 0.2 S/N, respectively. The solubility of K_2SO_4 increases with temperature, CO_2 and SO_2 loadings, but decreases with NH_3 concentration in the CO_2 and SO_2 loaded aqueous NH_3. The thermodynamic evaluation indicates that the combined CO_2 and SO_2 capture process could employ the typical absorption/regeneration process to simultaneously capture CO_2 and SO_2 in an absorber, thermally desorb CO_2 in a stripper, and feasibly remove sulfite (oxidized to sulfate) content by precipitating K_2SO_4 from the lean NH_3 solvent after the lean/rich heat exchanger.

Thermal expansion of Cr2xFe2-2xMo3O12, Al2xFe2-2xMo3O12 and Al2xCr2-2xMo3O12 solid solutions

International Nuclear Information System (INIS)

Ari, M.; Jardim, P.M.; Marinkovic, B.A.; Rizzo, F.; Ferreira, F.F.

2008-01-01

The transition temperature from monoclinic to orthorhombic and the thermal expansion of the orthorhombic phase were investigated for three systems of the family A 2 M 3 O 12 : Cr 2x Fe 2-2x Mo 3 O 12 , Al 2x Fe 2-2x Mo 3 O 12 and Al 2x Cr 2-2x Mo 3 O 12 . It was possible to obtain a single-phase solid solution in all studied samples (x=0, 0.1, 0.3, 0.5, 0.7, 0.9 and 1). A linear relationship between the transition temperature and the fraction of A 3+ cations (x) was observed for each system. In all orthorhombic solid solutions studied here the observed thermal expansion was anisotropic. These anisotropic thermal expansion properties of crystallographic axes a, b and c result in a low positive or near-zero overall linear coefficient of thermal expansion (α l =α V /3). The relationship between the size of A 3+ cations in A 2 M 3 O 12 and the coefficient of thermal expansion is discussed. Near-zero thermal expansion of Cr 2 Mo 3 O 12 is explained by the behavior of Cr-O and Mo-O bond distances, Cr-Mo non-bond distances and Cr-O-Mo bond angles with increasing temperature, estimated by Rietveld analysis of synchrotron X-ray powder diffraction data. - Graphical abstract: In this figure, all published overall linear coefficients of thermal expansion for orthorhombic A 2 M 3 O 12 family obtained through diffraction methods as a function of A 3+ cation radii size, together with dilatometric results, are plotted. Our results indicate that Cr 2 Mo 3 O 12 does not exactly follow the established relationship

Ternary indides Eu{sub 2}Pd{sub 2}In and Eu{sub 2}Pt{sub 2}In

Energy Technology Data Exchange (ETDEWEB)

Muts, Ihor [Inorganic Chemistry Department, Ivan Franko National University of Lviv (Ukraine); Institut fuer Anorganische und Analytische Chemie, Westfaelische Wilhelms-Universitaet Muenster (Germany); Zaremba, Vasyl I. [Inorganic Chemistry Department, Ivan Franko National University of Lviv (Ukraine); Poettgen, Rainer [Institut fuer Anorganische und Analytische Chemie, Westfaelische Wilhelms-Universitaet Muenster (Germany)

2012-01-15

The indides Eu{sub 2}Pd{sub 2}In and Eu{sub 2}Pt{sub 2}In were synthesized from the elements in sealed tantalum tubes in an induction furnace. The samples were characterized by powder X-ray diffraction. The structures were refined on the basis of single-crystal X-ray diffractometer data: HT-Pr{sub 2}Co{sub 2}Al type, C2/c, a = 1035.7(2), b = 592.9(1), c = 823.6(2) pm, β = 104.26(1) , wR2 = 0.026, 1075 F{sup 2} values, 25 variables for Eu{sub 2}Pd{sub 2}In and a = 1017.2(2), b = 588.7(1), c = 826.5(1) pm, β = 103.76(1) , wR2 = 0.062, 706 F{sup 2} values, 25 variables for Eu{sub 2}Pt{sub 2}In. The indium atoms have four platinum (palladium) neighbors in strongly distorted tetrahedral coordination at Pt-In and Pd-In distances ranging from 273 to 275 pm. These InPd{sub 4/2} and InPt{sub 4/2} units are condensed via common edges to infinite InPd{sub 2} and InPt{sub 2} chains, which are surrounded by the europium atoms. The chains form the motif of hexagonal rod packing. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Substituted 2,2'-bipyridines by nickel-catalysis: 4,4'-di-tert-butyl-2,2'-bipyridine.

Science.gov (United States)

Buonomo, Joseph A; Everson, Daniel A; Weix, Daniel J

2013-11-01

A simple, ligand-free synthesis of the important bipyridyl ligand 4,4'-di- tert -butyl-2,2'-bipyridine is presented. 5,5'-bis(trifluoromethyl)-2,2'-bipyridine is also synthesized by the same protocol. The syntheses efficiently couple the parent 2-chlorpyridies by a nickel-catalyzed dimerization with manganese powder as the terminal reductant.

JEF-2.2 radioactive decay data

International Nuclear Information System (INIS)

1994-08-01

This work deals with the JEF-2.2 radioactive decay data and is divided into four tables. The first table presents the origin of the JEF-2.2 radioactive decay data and subsequent modifications. The second one is a summary of the JEF-2.2 radioactive decay data file. The third one describes the JEF-2.2 fission products and the main decay and fission yield data. The last one consists of the main decay parameters from the JEF-2.2, ENDF/B-VI and JNDC-2.0 libraries. (O.L.). 100 figs., 4 tabs

Synthesis and vibrational spectra of cooper(II) and erbium(III) complexes with 2-diazo[2'-(oxymethyldiphenylphosphinyl)phenyl]-4-tert-butylphenol (HL) - [CuL2]·2H2O and Er(NO3)3·2HL·2H2O. Crystal structure of [CuL2]·2H2O

International Nuclear Information System (INIS)

Tsivadze, A.Yu.; Minacheva, L.Kh.; Ivanova, I.S.; Pyatova, E.N.; Sergienko, V.S.; Baulin, V.E.

2008-01-01

Paper describes synthesis of CuL 2 ·2H 2 O (I) complex cupric salt and of Er(NO 3 ) 3 ·2HL·2H 2 O (II) erbium nitrate complex (HL=2-diazo-[2'(oxymethyl-diphenyl-phosphinyl)phenyl]-4-tert-butylphenol). One interprets the fundamental frequencies within the IR-spectra of (I) and (II) compounds. One has performed X-ray diffraction analysis of I compound. The crystals are monoclinic ones, a=15.157(3), b=17.080(2), c=22.451(9) A, β=106.09(3) Deg, V=5584(3) A 3 , Z=4, C2/c sp.gr., R=0.0546 as to 1152 reflections with I>2σ(I). The copper atom coordination polyhedron (C 2 symmetry) may be described as a symmetrically-prolonged square bipyramid (4+2). Cu polyhedron central square is formed by substituted phenol oxygen atom and by one of diazo-group nitrogen atoms of either of two deprotonated ligands, namely: L - (Cu-N 1.969(6), Cu-O 1.899(5) A). The angles between lying opposite O and N atoms constitute 157.6 Deg, while the rest equatorial angles range within 90.6 Deg-95.9 Deg. The axial positions are occupied by O(2) and O(2A) anisole atoms (Cu-O 2.737(6) A, O(2)Cu(1)O(2A) angle constitutes 132.3 Deg). Within crystal I the complex molecules and the crystallization molecules of water are combined by by the hydrogen bond system. According to the IR-spectra data, within complex II in contrast to compound I erbium atom coordination by HL ligand involves oxygen phosphoryl atom [ru

Removal of Heavy Metals Pb2+, Cu2+, Zn2+, Cd2+, Ni2+, Co2+ and Fe3+ from Aqueous Solutions by using Xanthium Pensylvanicum

Directory of Open Access Journals (Sweden)

Jaber SALEHZADEH

2013-11-01

Full Text Available The hazardous ill effects of heavy metals on the environment and public health is a matter of serious concern. Biosorption is emerging as a sustainable effective technology. Heavy metals in water resources are one of the most important environmental problems of countries. The intensification of industrial activity and environmental stress greatly contributes to the significant rise of heavy metal pollution in water resources making threats on terrestrial and aquatic life. The toxicity of metal pollution is slow and interminable, as these metal ions are non bio-degradable. The adsorption capacity of Xanthium Pensylvanicum towards metal ions such as Pb2+, Cu2+, Zn2+, Cd2+, Ni2+, Co2+ and Fe3+, was studied. The adsorption capacity was performed by batch experiments as a function of process parameters (such as sorption time and pH. Experimental results showed that the removal percentages increasing of metal ions at pH=4, initial concentration of metal ions 10 mg/L, and after 90 min of shaking was: Zn2+ < Cd2+ < Cu2+ < Pb2+ < Ni2+ < Fe3+ < Co2+.

The mitochondrial SIR2 related protein 2 (SIR2RP2 impacts Leishmania donovani growth and infectivity.

Directory of Open Access Journals (Sweden)

Nimisha Mittal

2017-05-01

Full Text Available Leishmania donovani, a protozoan parasite is the major causative agent of visceral leishmaniasis. Increased toxicity and resistance to the existing repertoire of drugs has been reported. Hence, an urgent need exists for identifying newer drugs and drug targets. Previous reports have shown sirtuins (Silent Information Regulator from kinetoplastids as promising drug targets. Leishmania species code for three SIR2 (Silent Information Regulator related proteins. Here, we for the first time report the functional characterization of SIR2 related protein 2 (SIR2RP2 of L. donovani.Recombinant L. donovani SIR2RP2 was expressed in E. coli and purified. The enzymatic functions of SIR2RP2 were determined. The subcellular localization of LdSIR2RP2 was done by constructing C-terminal GFP-tagged full-length LdSIR2RP2. Deletion mutants of LdSIR2RP2 were generated in Leishmania by double targeted gene replacement methodology. These null mutants were tested for their proliferation, virulence, cell cycle defects, mitochondrial functioning and sensitivity to known SIR2 inhibitors.Our data suggests that LdSIR2RP2 possesses NAD+-dependent ADP-ribosyltransferase activity. However, NAD+-dependent deacetylase and desuccinylase activities were not detected. The protein localises to the mitochondrion of the promastigotes. Gene deletion studies showed that ΔLdSIR2RP2 null mutants had restrictive growth phenotype associated with accumulation of cells in the G2/M phase and compromised mitochondrial functioning. The null mutants had attenuated infectivity. Deletion of LdSIR2RP2 resulted in increased sensitivity of the parasites to the known SIR2 inhibitors. The sirtuin inhibitors inhibited the ADP-ribosyltransferase activity of recombinant LdSIR2RP2. In conclusion, sirtuins could be used as potential new drug targets for visceral leishmaniasis.

Rate constant and thermochemistry for K + O2 + N2 = KO2 + N2

DEFF Research Database (Denmark)

Sorvajärvi, Tapio; Viljanen, Jan; Toivonen, Juha

2015-01-01

in the form of double exponential decays of [K], which yielded both kR1 and the equilibrium constant for KO2 formation. kR1 can be summarized as 1.07 × 10-30(T/1000 K)-0.733 cm6 molecule-2 s-1. Combination with literature values leads to a recommended kR1 of 5.5 × 10-26T-1.55 exp(-10/T) cm6 molecule-2 s-1...... over 250-1320 K, with an error limit of a factor of 1.5. A vant Hoff analysis constrained to fit the computed ΔS298 yields a K-O2 bond dissociation enthalpy of 184.2 ± 4.0 kJ mol-1 at 298 K and ΔfH298(KO2) = -95.2 ± 4.1 kJ mol-1. The corresponding D0 is 181.5 ± 4.0 kJ mol-1. This value compares well...

12,12′-[2,2′-Oxybis(ethane-2,1-diylbis(oxy]bis[(Rp-4-bromo[2.2]paracyclophane

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Bing Hong

2011-04-01

Full Text Available The title compound, C36H36Br2O3, was synthesized from (Rp-4-bromo-12-hydroxy[2.2]paracyclophane and oxydiethane-2,1-diyl bis(4-methylbenzenesulfonate. The crystal packing exhibits a short O...Br interaction [Br...O = 3.185 (3 Å] and a weak intermolecular C—H...O contact.

Detection of transient infrared absorption of SO3 and 1,3,2-dioxathietane-2,2-dioxide [cyc-(CH2)O(SO2)O] in the reaction CH2OO+SO2

Science.gov (United States)

Wang, Yi-Ying; Dash, Manas Ranjan; Chung, Chao-Yu; Lee, Yuan-Pern

2018-02-01

We recorded time-resolved infrared absorption spectra of transient species produced on irradiation at 308 nm of a flowing mixture of CH2I2/O2/N2/SO2 at 298 K. Bands of CH2OO were observed initially upon irradiation; their decrease in intensity was accompanied by the appearance of an intense band at 1391.5 cm-1 that is associated with the degenerate SO-stretching mode of SO3, two major bands of HCHO at 1502 and 1745 cm-1, and five new bands near >1340, 1225, 1100, 940, and 880 cm-1. The band near 1340 cm-1 was interfered by absorption of SO2 and SO3, so its band maximum might be greater than 1340 cm-1. SO3 in its internally excited states was produced initially and became thermalized at a later period. The rotational contour of the band of thermalized SO3 agrees satisfactorily with the reported spectrum of SO3. These five new bands are tentatively assigned to an intermediate 1,3,2-dioxathietane-2,2-dioxide [cyc-(CH2)O(SO2)O] according to comparison with anharmonic vibrational wavenumbers and relative IR intensities predicted for this intermediate. Observation of a small amount of cyc-(CH2)O(SO2)O is consistent with the expected reaction according to the potential energy scheme predicted previously. SO3+HCHO are the major products of the title reaction. The other predicted product channel HCOOH+SO2 was unobserved and its branching ratio was estimated to be <5%.

Comparison of Interfacial Electron Transfer Efficiency in [Fe(ctpy)2]2+-TiO2 and [Fe(cCNC)2]2+-TiO2 Assemblies: Importance of Conformational Sampling.

Science.gov (United States)

Mukherjee, Sriparna; Liu, Chang; Jakubikova, Elena

2018-02-22

Fe(II)-polypyridines have limited applications as chromophores in dye-sensitized solar cells due to the short lifetimes (∼100 fs) of their photoactive metal-to-ligand charge transfer (MLCT) states formed upon photoexcitation. Recently, a 100-fold increase in the MLCT lifetime was observed in a [Fe(CNC) 2 ] 2+ complex (CNC = 2,6-bis(3-methylimidazole-1-ylidine)pyridine) which has strong σ-donating N-heterocyclic carbene ligand in comparison to the weaker field parent [Fe(tpy) 2 ] 2+ complex (tpy = 2,2':6',2″-terpyridine). This study utilizes density functional theory (DFT), time-dependent DFT, and quantum dynamics simulations to investigate the interfacial electron transfer (IET) in [Fe(cCNC) 2 ] 2+ (cCNC = 4'-carboxy-2,6-bis(3-methylimidazole-1-ylidine)pyridine) and [Fe(ctpy) 2 ] 2+ (ctpy = 4'-carboxy-2,2':6',2″-terpyridine) sensitized TiO 2 . Our results suggest that the replacement of tpy by CNC ligand does not significantly speed up the IET kinetics in the [Fe(cCNC) 2 ] 2+ -TiO 2 assembly in comparison to the [Fe(ctpy) 2 ] 2+ -TiO 2 analogue. The high IET efficiency in the [Fe(cCNC) 2 ] 2+ -TiO 2 assemblies is therefore due to longer lifetime of [Fe(cCNC) 2 ] 2+ photoactive 3 MLCT states rather than faster electron injection kinetics. It was also found that the inclusion of conformational sampling in the computational model is important for proper description of the IET processes in these systems, as the models relying on the use of only fully optimized structures may yield misleading results. The simulations presented in this work also illustrate various pitfalls of utilizing properties such as electronic coupling, number of available acceptor states, and driving force, as well as calculations based on Fermi's golden rule framework, to reach conclusions on the IET efficiency in dye-semiconductor systems.

Study of UO{sub 2}F{sub 2} - H{sub 2}O - HF compounds; Etude des composes UO{sub 2}F{sub 2} - H{sub 2}O - HF

Energy Technology Data Exchange (ETDEWEB)

Neveu, G [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1961-07-01

We study various compounds resulting from the interaction of UO{sub 2}F{sub 2} with H{sub 2}O and HF (gas), and various triple compounds UO{sub 2}F{sub 2} - H{sub 2}O - HF; the conditions of decomposition and the thermodynamic limits of stability are specified. (author) [French] Nous etudions divers composes formes par reaction de UO{sub 2}F{sub 2} avec H{sub 2}O et HF (gaz) et divers composes triples UO{sub 2}F{sub 2} - H{sub 2}O - HF, en essayant de preciser les decompositions et domaines d'exisfence thermodynamiques de ces corps. (auteur)

Identification of SH2B2β as an Inhibitor for SH2B1- and SH2B2α-Promoted Janus Kinase-2 Activation and Insulin Signaling

OpenAIRE

Li, Minghua; Li, Zhiqin; Morris, David L.; Rui, Liangyou

2007-01-01

The SH2B family has three members (SH2B1, SH2B2, and SH2B3) that contain conserved dimerization (DD), pleckstrin homology, and SH2 domains. The DD domain mediates the formation of homo- and heterodimers between members of the SH2B family. The SH2 domain of SH2B1 (previously named SH2-B) or SH2B2 (previously named APS) binds to phosphorylated tyrosines in a variety of tyrosine kinases, including Janus kinase-2 (JAK2) and the insulin receptor, thereby promoting the activation of JAK2 or the ins...

Properties of fluorosulfate-based ionic liquids and geometries of (FO2SOH)OSO2F- and (FO2SOH)2O2SOF-.

Science.gov (United States)

Enomoto, Takeshi; Matsumoto, Kazuhiko; Hagiwara, Rika

2011-12-14

A room temperature ionic liquid (IL) based on the fluorosulfate anion (SO(3)F(-)) has been synthesized by the reaction of 1-ethyl-3-methylimidazolium (EMIm(+)) chloride and fluorosulfuric acid (HOSO(2)F). The viscosity, ionic conductivity, and electrochemical window of EMImSO(3)F at 25 °C are 46.6 mPa s, 10.8 mS cm(-1), and 4.3 V, respectively. According to a solvatochromic measurement using ILs, there is a trend in the donor ability of fluoro- and oxofluoroanions, PF(6)(-) OSO(2)F and EMIm(FO(2)SOH)(2)O(2)SOF, respectively. Both the salts are liquid at room temperature without a HOSO(2)F dissociation pressure (OSO(2)F and 5.1 mPa s and 43.2 mS cm(-1) for EMIm(FO(2)SOH)(2)O(2)SOF). The vibrational modes and bonding properties of these anionic species are discussed with the aid of quantum mechanical calculations. The (FO(2)SOH)OSO(2)F(-) anion in EMIm(FO(2)SOH)OSO(2)F does not have an inversion centre, which stands in contrast to the one with an inversion centre (e.g. observed in solid Cs(FO(2)SOH)OSO(2)F). The (FO(2)SOH)(2)O(2)SOF(-) anion in EMIm(FO(2)SOH)(2)O(2)SOF is characterized by vibrational spectroscopy under C(s) symmetry.

Synthesis of (R,S)-[2,3-13C2]-1-(1'-methyl-2'-pyrrolidinyl)propan-2-one; {(R,S)-[2',3'-13C2]hygrinePound right bracePound

International Nuclear Information System (INIS)

Abraham, T.W.; Leete, Edward

1996-01-01

2-Ethoxy-1-methyl-5-pyrrolidinone (1) was reacted with ethyl [3,4- 13 C 2 ]-acetoacetate (2) in the presence of TiCl 4 to give ethyl [3,4- 13 C 2 ]-2-(1'-methyl-5'-oxo-2'-pyrrolidinyl)-3-oxobutanoate (3) in 85% yield. Decarboethoxylation of ethyl [3,4- 13 C 2 ]-2-(1'-methyl-5'-oxo-2'-pyrrolidinyl)-3-oxobutan-oate (3) was accomplished using NaCl and H 2 O in DMSO to give (R,S)-[2,3- 13 C 2 ]-1-(1'-methyl-5'-oxo-2'-pyrrolidinyl)propan-2-o ne (4) in 91% yield. Protection of the ketone as a ketal (ethylene glycol, H + ), followed by reduction of the amide to the amine using LiAlH 4 and subsequent deprotection of the ketal gave (R,S)-[2,3- 13 C 2 ]-1-(1'-methyl-2'-pyrrolidinyl)propan-2-one ((R,s)-[2', 3'- 13 C 2 ]Hygrine) (8) in 78% yield. (61% overall yield from ethyl [3,4- 13 C 2 ]acetoacetate). (Author)

Complexes of Zn(2) and Cd(2) with 2-methyl-benzimidazole

Energy Technology Data Exchange (ETDEWEB)

Slyusarenko, K F; Artemenko, M V; Pokhodnya, G A; Kononenko, O.M. (Kievskij Tekhnologicheskij Inst. Pishchevoj Promyshlennosti (Ukrainian SSR))

1978-07-01

Coordination compounds of Zn(2) and Cd(2) salts with 2-methyl-benzimidazole (MBI) of 2MBIxMeX/sub 2/ composition, where Me is Zn (2), Cd (2); X is NO/sub 3//sup -/, CH/sub 3/COO/sup -/, CL/sup -/, Br/sup -/, I/sup -/, 1/2SO/sub 4//sup -2/, as well as acid compounds of (MBIH)/sub 2/(CdX/sub 4/) composition, where X is Cl/sup -/, Br/sup -/, I/sup -/, have been obtained and investigated. The synthetized compounds are of white colour, they are stable in air, soluble in alcohols, decomposed by water. Decomposition temperatures for most of the Cd(2) compounds lie above 250 deg C. Infrared spectra and diffractograms of these compounds have been studied. From the curves of radial distribution of atomic density, the ionic nature of the bonding of halide groups in the complexes has been established.

Oxidation mechanisms of CF2Br2 and CH2Br2 induced by air nonthermal plasma.

Science.gov (United States)

Schiorlin, Milko; Marotta, Ester; Dal Molin, Marta; Paradisi, Cristina

2013-01-02

Oxidation mechanisms in air nonthermal plasma (NTP) at room temperature and atmospheric pressure were investigated in a corona reactor energized by +dc, -dc, or +pulsed high voltage.. The two bromomethanes CF(2)Br(2) and CH(2)Br(2) were chosen as model organic pollutants because of their very different reactivities with OH radicals. Thus, they served as useful mechanistic probes: they respond differently to the presence of humidity in the air and give different products. By FT-IR analysis of the postdischarge gas the following products were detected and quantified: CO(2) and CO in the case of CH(2)Br(2), CO(2) and F(2)C ═ O in the case of CF(2)Br(2). F(2)C ═ O is a long-lived oxidation intermediate due to its low reactivity with atmospheric radicals. It is however removed from the NTP processed gas by passage through a water scrubber resulting in hydrolysis to CO(2) and HF. Other noncarbon containing products of the discharge were also monitored by FT-IR analysis, including HNO(3) and N(2)O. Ozone, an important product of air NTP, was never detected in experiments with CF(2)Br(2) and CH(2)Br(2) because of the highly efficient ozone depleting cycles catalyzed by BrOx species formed from the bromomethanes. It is concluded that, regardless of the type of corona applied, CF(2)Br(2) reacts in air NTP via a common intermediate, the CF(2)Br radical. The possible reactions leading to this radical are discussed, including, for -dc activation, charge exchange with O(2)(-), a species detected by APCI mass spectrometry.

Mastering JavaServer Faces 2.2

CERN Document Server

Leonard, Anghel

2014-01-01

A homogenous guide integrating the features of JSF 2.x (2.0, 2.1 and 2.2), following a "learning through examples" paradigm with its main focus on the advanced concepts of JSF. If you are a web developer who uses JSF, this is the book for you. Catering to an intermediate-advanced audience, the book assumes you have fundamental knowledge of JSF. It is intended for the developer who wants to improve their skills with the combined power of JSF 2.0, 2.1, and 2.2.

Near-threshold electron-impact excitation of the (2p53s2)2P3/2,1/2 autoionizing states in sodium

International Nuclear Information System (INIS)

Borovik, A; Zatsarinny, O; Bartschat, K

2008-01-01

The ejected-electron excitation functions of the J = 3/2, 1/2 components of the (2p 5 3s 2 ) 2 P leading autoionizing doublet in sodium atoms were measured at an incident electron energy resolution of 0.25 eV over the incident electron energy range from the lowest excitation threshold up to 36 eV. On the basis of 56-state R-matrix (close-coupling) calculations, the observed strong near-threshold structures were classified as negative-ion resonances with likely configurations 2p 5 3s 2 3p and 2p 5 3s3p 2

(Pyridine-2-aldoximato-κ2N,N′bis[2-(pyridin-2-ylphenyl-κ2C1,N]iridium(III

Directory of Open Access Journals (Sweden)

Bimal Chandra Singh

2013-03-01

Full Text Available In the title complex, [Ir(C11H8N2(C6H5N2O], the octahedrally coordinated IrIII atom is bonded to two 2-(pyridin-2-ylphenyl ligands, through two phenyl C and two pydidine N atoms, and to one pyridine-2-aldoxime ligand through a pyridine N and an oxime N atom. The oxime O atom of the aldoxime unit forms intermolecular C—H...O hydrogen bonds, which result in a two-dimensional hydrogen-bonded polymeric network parallel to (100. C—H...π interactions are also observed.

Theoretical investigation of isomerism in dimers (HBO)2, (HBS)2, (HAlO)2 and (HAlS)2

International Nuclear Information System (INIS)

Zyubina, T.S.; Charkin, O.P.

1991-01-01

Using several basic sets and taking into account electron correlation, non-empiric calculations of the structure and relative stability of (HBO) 2 , (HBS) 2 , (HAlO) 2 and (HAlS) 2 dimers were made. Isomers of (HA) 2 Y 2 structure (A = B, Al; Y O,S) have the highest stability, isomers of A 2 (YH) 2 structure are more than 20 kcal/mol less stable. High potential barrier hampers transition frome one isomer to the other. Stability of (HA) 2 Y 2 dimer to decomposition into monomers (HAY+HAY) increases in the series HBS-HBO-HAlS-HAlO

Dimethyl 2,2′-[Carbonylbis(azanediyl](2S,2′S-bis[3-(4-hydroxyphenylpropanoate

Directory of Open Access Journals (Sweden)

Raffaella Mancuso

2018-02-01

Full Text Available The thus-far unknown ureic derivative dimethyl 2,2′-[carbonylbis(azanediyl](2S,2′S-bis[3-(4-hydroxyphenylpropanoate] has been efficiently synthesized by enantiospecific oxidative carbonylation of readily available l-tyrosine methyl ester, using a very simple catalytic system (PdI2 in conjunction with KI under relatively mild conditions (100 °C for 5 h in DME as the solvent and under 20 atm of a 4:1 mixture CO-air.

Water Soluble Cationic Porphyrin Sensor for Detection of Hg2+, Pb2+, Cd2+, and Cu2+

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Matibur Zamadar

2016-01-01

Full Text Available Here we report the sensing properties of the aqueous solution of meso-tetra(N-methyl-4-pyridylporphine tetrachloride (1 for simultaneous detection of toxic metal ions by using UV-vis spectroscopy. Cationic porphyrin 1 displayed different electronic absorptions in UV-vis region upon interacting with Hg2+, Pb2+, Cd2+, and Cu2+ ions in neutral water solution at room temperature. Quite interestingly, the porphyrin 1 showed that it can function as a single optical chemical sensor and/or metal ion receptor capable of detecting two or more toxic metal ions, particularly Hg2+, Pb2+, and Cd2+ ions coexisting in a water sample. Porphyrin 1 in an aqueous solution provides a unique UV-vis sensing system for the determination of Cd2+ in the presence of larger metal ions such as Hg2+, or Pb2+. Finally, the examination of the sensing properties of 1 demonstrated that it can operate as a Cu2+ ion selective sensor via metal displacement from the 1-Hg2+, 1-Pb2+, and 1-Cd2+.

Synthesis and Transformations of di-endo-3-Aminobicyclo-[2.2.2]oct-5-ene-2-carboxylic Acid Derivatives

Directory of Open Access Journals (Sweden)

Márta Palkó

2011-09-01

Full Text Available all-endo-3-amino-5-hydroxybicyclo[2.2.2]octane-2-carboxylic acid (13 and all-endo-5-amino-6-(hydroxymethylbicyclo[2.2.2]octan-2-ol (10 were prepared via dihydro-1,3-oxazine or g-lactone intermediates by the stereoselective functionalization of an N-protected derivative of endo-3-aminobicyclo[2.2.2]oct-5-ene-2-carboxylic acid (2. Ring closure of b-amino ester 4 resulted in tricyclic pyrimidinones 15 and 16. The structures, stereochemistry and relative configurations of the synthesized compounds were determined by IR and NMR.

Superconductivity in intercalated and substituted Y2Br2C2

International Nuclear Information System (INIS)

Baecker, M.; Simon, A.; Kremer, R.K.; Mattausch, H.J.; Dronskowski, R.; Rouxel, J.

1996-01-01

Layer compounds of the type Y 2 X 2 C 2 (X=Cl, Br, I) show superconductivity at temperatures between 2.3 and 11.2 K. The transition temperature is related to the tendency of conduction electrons toward pairwise localization in C 2 -π * states at the Fermi level, and changes with the concentration of valence electrons, which is varied by intercalation of Na. (orig.)

Novel selective catalytic reduction with tritium: synthesis of the GABAA receptor radioligand 1-(4-ethynylphenyl)-4-[2,3-3H2]propyl-2,6,7-trioxabicyclo[2.2.2 ]octane

International Nuclear Information System (INIS)

Palmer, C.J.; Casida, J.E.

1991-01-01

Protection of the terminal alkyne function in 1-(4-ethynylphenyl)-4-(prop-2-enyl)-2,6,7-trioxabicyclo[2.2.2] octane with a trimethylsilyl group permits the selective catalytic reduction of the olefin moiety with tritium gas to give after deprotection 1-(4-ethynylphenyl)-4-[2,3- 3 H 2 ] propyl-2,6,7-trioxabicyclo-[2.2.2] octane. The labeled product at high specific activity is an improved radioligand for the GABA-gated chloride channel of insects and mammals and the intermediate 4-[2,3- 3 H 2 ]propyl-1-[4-[(trimethylsilyl)ethynyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane is useful for studies on the metabolic activation of this selective proinsecticide. (author)

RASCAL Version 2.1 workbook. Volume 2, Revision 2

International Nuclear Information System (INIS)

Athey, G.F.; Sjoreen, A.L.; McKenna, T.J.

1994-12-01

The Radiological Assessment System for Consequence Analysis, Version 2.1 (RASCAL 2.1) was developed for use by the NRC personnel who respond to radiological emergencies. This workbook complements the RASCAL 2.1 User's guide (NUREG/CR-5247, Vol. 1, Rev. 2). The workbook contains exercises designed to familiarize the user with the computer-based tools of RASCAL through hands-on problem solving. The workbook contains four major sections. The first is a RASCAL familiarization exercise to acquaint the user with the operation of the forms, menus, online help, and documentation. The latter three sections contain exercises in using the three tools of RASCAL Version 2.1: DECAY, FM-DOSE, and ST-DOSE. A discussion section describing how the tools could be used to solve the problems follows each set of exercises

The new carbodiimide Li_2Gd_2Sr(CN_2)_5 having a crystal structure related to that of Gd_2(CN_2)_3

International Nuclear Information System (INIS)

Unverfehrt, Leonid; Stroebele, Markus; Meyer, H. Juergen

2013-01-01

The new carbodiimide compounds Li_2RE_2Sr(CN_2)_5 (RE = Sm, Gd, Eu, Tb) were prepared by a straight forward solid state metathesis reaction of REF_3, SrF_2, and Li_2(CN_2) at around 600 C. The crystal structure of Li_2Gd_2Sr(CN_2)_5 was solved based on X-ray single-crystal diffraction data. Corresponding Li_2RE_2Sr(CN_2)_5 compounds were analyzed by isotypic indexing of their powder patterns. The crystal structure of Li_2Gd_2Sr(CN_2)_5 can be well related to that of Gd_2(CN_2)_3, because both structures are based on layered structures composed of close packed layers of [N=C=N]"2"- sticks, alternating with layers of metal ions. The crystal structure of Li_2Gd_2Sr(CN_2)_5 can be considered to contain an ABC layer sequence of [N = C=N]"2"- layers with the interlayer voids being occupied by (three) distinct types of cations. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Removal of Organic Dyes from Industrial Wastewaters Using UV/H2O2, UV/H2O2/Fe (II, UV/H2O2/Fe (III Processes

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Nezamaddin Daneshvar

2007-03-01

Full Text Available UV/H2O2, UV/H2O2/Fe (II and UV/H2O2/Fe (III processes are very effective in removing pollutants from wastewater and can be used for treatment of dyestuff units wastewaters. In this study, Rhodamine B was used as a typical organic dye. Rhodamine B has found wide applications in wax, leather, and paper industries. The results from this study showed that this dye was degradable in the presence of hydrogen peroxide under UV-C irradiation (30W mercury light and Photo-Fenton process. The dye was resistant to UV irradiation. In the absence of UV irradiation, the decolorization efficiency was very negligible in the presence of hydrogen. The effects of different system variables such as initial dye concentration, duration of UV irradiation, and initial hydrogen peroxide concentration were investigated in the UV/H2O2 process. Investigation of the kinetics of the UV/H2O2 process showed that the semi-log plot of the dye concentration versus time was linear, suggesting a first order reaction. It was found that Rhodamine B decolorization efficiencies in the UV/H2O2/Fe (II and UV/H2O2/Fe (III processes were higher than that in the UV/H2O2 process. Furthermore, a solution containing 20 ppm of Rhodamine B was decolorized in the presence 18 mM of H2O2 under UV irradiation for 15 minutes. It was also found that addition of 0.1 mM Fe(II or Fe(III to the solution containing  20  ppm of the dye and 5 mM H2O2 under UV light  illumination decreased removal time to 10 min.

Reactions of 1,3-dioxacycloalkanes and their 2-arsena, 2-bora, 2-germa, 2-sila, and 2-thia analogs with nitriles

International Nuclear Information System (INIS)

Kuznetsov, V.V.

2005-01-01

New reactions of five-, six-, and seven-membered 1,3-dioxacycloalkanes and their 2-arsena, 2-bora, 2-germa, 2-sila, and 2-thia analogs with nitriles giving rise to 1,3-oxazacycloalkanes and then to amino alcohols are surveyed. The reactions under consideration, including the reactions of boronic and boric acid esters with nitriles, supplement the known chemical transformations of 1,3-dioxacycloalkanes and their 2-hetero atomic analogs and provide a wide scope for the synthesis of diverse functional derivatives on their basis [ru

Etched track technique to measure sup 2 sup 2 sup 2 Rn and sup 2 sup 2 sup 0 Rn fluxes on soil surface

CERN Document Server

Csige, I

2003-01-01

sup 2 sup 2 sup 2 Rn and sup 2 sup 2 sup 0 Rn in the human environment are considered to be a risk factor because of the radiation dose due to the inhalation of their short-lived daughters. Main source of radon is usually the soil; therefore the measurement of fluxes of sup 2 sup 2 sup 2 Rn and sup 2 sup 2 sup 0 Rn on soil surfaces is often a relevant parameter to characterise building site radon potential. An etched track detector technique was developed to measure long-time average sup 2 sup 2 sup 2 Rn and sup 2 sup 2 sup 0 Rn fluxes. (R.P.)

Conversion of 2-deoxy-D-ribose into 2-amino-5-(2-deoxy-beta-D-ribofuranosyl)pyridine, 2'-deoxypseudouridine, and other C-(2'-deoxyribonucleosides).

Science.gov (United States)

Reese, Colin B; Wu, Qinpei

2003-09-21

The synthesis of 2-amino-5-(2-deoxy-beta-D-ribofuranosyl)pyridine 2a, 2-amino-5-(2-deoxy-alpha-D-ribofuranosyl)-pyridine 23, 2-amino-5-(2-deoxy-beta-D-ribofuranosyl)-3-methylpyridine 2b, 2-amino-5-(2-deoxy-alpha-D-ribofuranosyl)-3-methylpyridine 29 and 5-(2-deoxy-beta-D-ribofuranosyl)-2,4-dioxopyrimidine [2'-deoxypseudouridine] 30a is described. These C-nucleosides are prepared either from 2-deoxy-3,5-O-(1,1,3,3-tetraisopropyldisiloxan-1,3-diyl)-D-ribofuranose 15 or from 2-deoxy-3,5-O-(1,1,3,3-tetraisopropyldisiloxan-1,3-diyl)-D-ribono-1,4-lactone 16, which are themselves prepared from 2-deoxy-D-ribose 13. The sugar derivatives are first allowed to react with the appropriate 5-lithio-pyridine or 5-lithio-pyrimidine derivatives, which are prepared from 5-bromo-2-(dibenzylamino)pyridine 12a, 5-bromo-2-[bis(4-methoxybenzyl)amino]pyridine 12b, 5-bromo-2-dibenzylamino-3-methylpyridine 25 and 5-bromo-2,4-bis(4-methoxybenzyloxy)pyrimidine 33. The products from the reactions between the lithio-derivatives and the lactol 15 are cyclized under Mitsunobu conditions; the products from the reactions between the lithio-derivatives and the lactone 16 are first reduced with L-Selectride before cyclization, also under Mitsunobu conditions. In all cases, the beta-anomers of the protected C-nucleosides are the predominant products. Finally, the separation of the alpha- and beta-anomers and the removal of all of the protecting groups are described.

The syntheses, characterization and in vitro metabolism of nitracaine, methoxypiperamide and mephtetramine.

Science.gov (United States)

Power, John D; Scott, Kenneth R; Gardner, Elizabeth A; Curran McAteer, Bronagh M; O'Brien, John E; Brehon, Margaret; Talbot, Brian; Kavanagh, Pierce V

2014-01-01

Three legal highs; nitracaine (3-(diethylamino)-2,2-dimethylpropyl 4-nitrobenzoate), methoxypiperamide (MEOP, (4-methoxyphenyl)(4-methylpiperazin-1-yl)methanone) and mephtetramine (MTTA, 2-((methylamino)methyl)-3,4-dihydronaphthalen-1(2H)-one) appeared in 2013 as new psychoactive substances (NPS) on Internet websites selling 'research chemicals'. These compounds were synthesized and analyzed via our synthesize, analyze, and metabolize (SAM) protocol. Nitracaine was synthesized by the transesterification of methyl 4-nitrobenzoate with 3-(diethylamino)-2,2-dimethylpropan-1-ol. Methoxypiperamide was synthesized by the reaction of 4-methoxybenzoyl chloride with 1-methylpiperazine, and mephtetramine through the Mannich reaction of 1-tetralone with paraformaldehyde and methylamine hydrochloride. Each compound was characterized by nuclear magnetic resonance (NMR), gas chromatography with electron impact mass spectrometry (GC-EIMS), liquid chromatography-electrospray ionization-mass spectrometry (LC-ESI-MS), and high resolution electrospray ionization mass spectrometry (HR-ESI-MS). A sample of nitracaine was also test-purchased from an Internet vendor and its structure confirmed by GC-EIMS and LC-ESI-MS. Finally, the in vitro metabolism of the nitracaine, mephtetramine, and methoxypiperamide was investigated, using a human microsomal liver extract, in order to tentatively identify potential metabolites that may be encountered in the analysis of biological samples in clinical or toxicology labs. The use of our SAM protocol highlights the ability of academic research labs to quickly respond to and disseminate information about emerging NPS. Copyright © 2014 John Wiley & Sons, Ltd.

Crystal and molecular structure of 2,2’-(quinoxaline-2,3-diyl)dipyridinium dinitrate (H{sub 2}L)(NO{sub 3}){sub 2}

Energy Technology Data Exchange (ETDEWEB)

Egorova, O. A. [People’s Friendship University of Russia (Russian Federation); Polyakova, I. N., E-mail: polyakova@igic.ras.ru; Sergienko, V. S. [Russian Academy of Sciences, Kurnakov Institute of General and Inorganic Chemistry (Russian Federation); Davydov, V. V. [People’s Friendship University of Russia (Russian Federation)

2016-07-15

The crystal structure of 2,2’-(quinoxaline-2,3-diyl)dipyridinium dinitrate (H{sub 2}L)(NO{sub 3}){sub 2} is studied by X-ray diffraction (T = 150 K, R1 = 0.0467). The H{sub 2}L{sup 2+} cation is located on the twofold rotation axis and connected with two NO{sub 3}{sup −} anions by strong N–H···O hydrogen bonds. Planar quinoxaline fragments of cations form stacks with the interplanar spacing of 3.308 Å. The structure of the diprotonated H{sub 2}L{sup 2+} cation is compared with those of the monoprotonated H{sub 2}L{sup 2+} cation and neutral L molecule.

Hydrothermal synthesis and structural characterization of an organic–inorganic hybrid sandwich-type tungstoantimonate [Cu(en)2(H2O)]4[Cu(en)2(H2O)2][Cu2Na4(α-SbW9O33)2]·6H2O

International Nuclear Information System (INIS)

Liu, Yingjie; Cao, Jing; Wang, Yujie; Li, Yanzhou; Zhao, Junwei; Chen, Lijuan; Ma, Pengtao; Niu, Jingyang

2014-01-01

An organic–inorganic hybrid sandwich-type tungstoantimonate [Cu(en) 2 (H 2 O)] 4 [Cu(en) 2 (H 2 O) 2 ][Cu 2 Na 4 (α-SbW 9 O 33 ) 2 ]·6H 2 O (1) has been synthesized by reaction of Sb 2 O 3 , Na 2 WO 4 ·2H 2 O, CuCl 2 ·2H 2 O with en (en=ethanediamine) under hydrothermal conditions and structurally characterized by elemental analysis, inductively coupled plasma atomic emission spectrometry, IR spectrum and single-crystal X-ray diffraction. 1 displays a centric dimeric structure formed by two equivalent trivacant Keggin [α-SbW 9 O 33 ] 9− subunits sandwiching a hexagonal (Cu 2 Na 4 ) cluster. Moreover, those related hexagonal hexa-metal cluster sandwiched tungstoantimonates have been also summarized and compared. The variable-temperature magnetic measurements of 1 exhibit the weak ferromagnetic exchange interactions within the hexagonal (Cu 2 Na 4 ) cluster mediated by the oxygen bridges. - Graphical abstract: An organic–inorganic hybrid (Cu 2 Na 4 ) sandwiched tungstoantimonate [Cu(en) 2 (H 2 O)] 4 [Cu (en) 2 (H 2 O) 2 ][Cu 2 Na 4 (α-SbW 9 O 33 ) 2 ]·6H 2 O was synthesized and magnetic properties was investigated. Display Omitted - Highlights: • Organic–inorganic hybrid sandwich-type tungstoantimonate. • (Cu 2 Na 4 sandwiched) tungstoantimonate [Cu 2 Na 4 (α-SbW 9 O 33 ) 2 ] 10− . • Ferromagnetic tungstoantimonate

Bis(2,2′-bipyridyl-κ2 N,N′)(carbonato-κ2 O,O′)cobalt(III) bromide trihydrate

Science.gov (United States)

Ma, Peng-Tao; Wang, Yu-Xia; Zhang, Guo-Qian; Li, Ming-Xue

2008-01-01

The title complex, [Co(CO3)(C10H8N2)2]Br·3H2O, is isostructural with the chloride analogue. The six-coordinated octahedral [Co(2,2′-bipy)2CO3]+ cation (2,2′-bipy is 2,2′-bipyrid­yl), bromide ion and water mol­ecules are linked together via O—H⋯Br and O—H⋯O hydrogen bonds, generating a one-dimensional chain. PMID:21200495

Synthesis, crystal structure and magnetic properties of [Cu(mal(abpt(H2O].3/2H2O and [Cu2(sq(abpt 2].2H2O (mal = malonate, sq = squarate, abpt = 4-amino-3,5-di-2-pyridyl-4H-1,2,4 triazole

Directory of Open Access Journals (Sweden)

Eno A. Ededet

2011-04-01

Full Text Available Two new mixed-ligand complexes of formula [Cu(mal(abpt(H2O].3/2H2O (1 and [Cu2(sq(abpt2].2H2O (2 [mal = malonate, abpt = 4-amino-3,5-di-2-pyridyl-4H-1,2,4 triazole and sq = squarate], have been prepared and characterized by X-ray crystal structure determination and magnetic studies. Complex 1 crystallizes in the monoclinic system, space group C2/c, with a = 14.0086(2 Å, b = 10.0980(2 Å, c = 25.630(4 Å; β = 97.5900(10 o, and Z = 8. Complex 2 crystallizes in the triclinic system, space group P-1 with a = 7.5696(15 Å, b = 8.4697(17 Å, c = 11.049(2 Å; β = 93.00(3o, α = 96.98(3, γ = 90.111(3 and Z = 1. Complex 1 consist of a neutral mononuclear [Cu(mal(abpt(H2O] unit and water molecule of crystallization in a distorted square pyramidal coordination sphere, while complex 2 is viewed as being made up of [Cu(sq(abpt2] units with the squarato ligand bridging the two copper(II cations. Variable temperature magnetic behaviour of the complexes reveals the existence of weak antiferromagnetic interaction for complex 1 and weak ferromagnetic intrachain interaction for complex 2.

A Cadmium Anionic 1-D Coordination Polymer {[Cd(H2O6][Cd2(atr2(μ2-btc2(H2O4] 2H2O}n within a 3-D Supramolecular Charge-Assisted Hydrogen-Bonded and π-Stacking Network

Directory of Open Access Journals (Sweden)

Anas Tahli

2016-03-01

Full Text Available The hydrothermal reaction of 4,4′-bis(1,2,4-triazol-4-yl (btr and benzene-1,3,5-tricarboxylic acid (H3btc with Cd(OAc2·2H2O at 125 °C in situ forms 4-amino-1,2,4-triazole (atr from btr, which crystallizes to a mixed-ligand, poly-anionic chain of [Cd2(atr2(µ2-btc2(H2O4]2–. Together with a hexaaquacadmium(II cation and water molecules the anionic coordination-polymeric forms a 3-D supramolecular network of hexaaquacadmium(II-catena-[bis(4-amino-1,2,4-triazoletetraaquabis(benzene-1,3,5-tricarboxylatodicadmate(II] dihydrate, 1-D-{[Cd(H2O6][Cd2(atr2(µ2-btc2(H2O4] 2H2O}n which is based on hydrogen bonds (in part charge-assisted and π–π interactions.

Stable and metastable phases in reciprocal systems PbSe + Ag2I2 Ag2Se + PbI2 and PbSe + CdI2 = CdSe + PbI2

International Nuclear Information System (INIS)

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

2005-01-01

Mutual system PbSe + Ag 2 I 2 = Ag 2 Se + PbI 2 is investigated. It is shown that diagonal Ag 2 Se-PbI 2 is stable. Liquidus surface and isothermal section at 633 K of phase diagram of PbSe-Ag 2 Se-PbI 2 system are built. Transformations directing to crystallization metastable ternary compound forming in PbSe-PbI 2 system and metastable polytype modifications of lead iodide in PbSe-Ag 2 Se-PbI 2 system at 620-685 K are studied. By hardening from molten state (1150-1220 K) new interstitial metastable phases crystallizing in CdCl 2 structural type are obtained in PbSe-Ag 2 Se-PbI 2 and PbSe + CdI 2 = CdSe + PbI 2 systems [ru

trans-(Cl)-[Ru(5,5'-diamide-2,2'-bipyridine)(CO)2 Cl2 ]: Synthesis, Structure, and Photocatalytic CO2 Reduction Activity.

Science.gov (United States)

Kuramochi, Yusuke; Fukaya, Kyohei; Yoshida, Makoto; Ishida, Hitoshi

2015-07-06

A series of trans-(Cl)-[Ru(L)(CO)2 Cl2 ]-type complexes, in which the ligands L are 2,2'-bipyridyl derivatives with amide groups at the 5,5'-positions, are synthesized. The C-connected amide group bound to the bipyridyl ligand through the carbonyl carbon atom is twisted with respect to the bipyridyl plane, whereas the N-connected amide group is in the plane. DFT calculations reveal that the twisted structure of the C-connected amide group raises the level of the LUMO, which results in a negative shift of the first reduction potential (Ep ) of the ruthenium complex. The catalytic abilities for CO2 reduction are evaluated in photoreactions (λ>400 nm) with the ruthenium complexes (the catalyst), [Ru(bpy)3 ](2+) (bpy=2,2'-bipyridine; the photosensitizer), and 1-benzyl-1,4-dihydronicotinamide (the electron donor) in CO2 -saturated N,N-dimethylacetamide/water. The logarithm of the turnover frequency increases by shifting Ep a negative value until it reaches the reduction potential of the photosensitizer. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Varying the Lewis base coordination of the Y2N2 core in the reduced dinitrogen complexes {[(Me3Si)2N]2(L)Y}2(μ-η2:η2-N2) (L = benzonitrile, pyridines, triphenylphosphine oxide, and trimethylamine N-oxide).

Science.gov (United States)

Corbey, Jordan F; Farnaby, Joy H; Bates, Jefferson E; Ziller, Joseph W; Furche, Filipp; Evans, William J

2012-07-16

The effect of the neutral donor ligand, L, on the Ln(2)N(2) core in the (N═N)(2-) complexes, [A(2)(L)Ln](2)(μ-η(2):η(2)-N(2)) (Ln = Sc, Y, lanthanide; A = monoanion; L = neutral ligand), is unknown since all of the crystallographically characterized examples were obtained with L = tetrahydrofuran (THF). To explore variation in L, displacement reactions between {[(Me(3)Si)(2)N](2)(THF)Y}(2)(μ-η(2):η(2)-N(2)), 1, and benzonitrile, pyridine (py), 4-dimethylaminopyridine (DMAP), triphenylphosphine oxide, and trimethylamine N-oxide were investigated. THF is displaced by all of these ligands to form {[(Me(3)Si)(2)N](2)(L)Y}(2)(μ-η(2):η(2)-N(2)) complexes (L = PhCN, 2; py, 3; DMAP, 4; Ph(3)PO, 5; Me(3)NO, 6) that were fully characterized by analytical, spectroscopic, density functional theory, and X-ray crystallographic methods. The crystal structures of the Y(2)N(2) cores in 2-5 are similar to that in 1 with N-N bond distances between 1.255(3) Å and 1.274(3) Å, but X-ray analysis of the N-N distance in 6 shows it to be shorter: 1.198(3) Å.

N-(2-Methylphenyl-1,2-benzoselenazol-3(2H-one

Directory of Open Access Journals (Sweden)

Xu Zhu

2013-10-01

Full Text Available In the title Ebselen [systematic name: (2-phenyl-1,2-benzoisoselenazol-3-(2H-one] analogue, C14H11NOSe, the benzisoselenazolyl moiety (r.m.s. deviation = 0.0209 Å is nearly perpendicular to the N-arenyl ring, making a dihedral angle of 78.15 (11°. In the crystal, molecules are linked by C—H...O and Se...O interactions into chains along the c-axis direction. The Se...O distance [2.733 (3 Å] is longer than that in Ebselen (2.571 (3 Å].

Crystal structures of nitrato-(2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) aquacopper and chloro-(2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) copper

Energy Technology Data Exchange (ETDEWEB)

Chumakov, Yu. M. [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Paholnitcaia, A. Yu. [State University of Moldova (Moldova, Republic of); Petrenko, P. A. [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Tsapkov, V. I., E-mail: vtsapkov@gmail.com [State University of Moldova (Moldova, Republic of); Poirier, D. [Centre Hospitalier Universitaire de Quebec (Canada); Gulea, A. P. [State University of Moldova (Moldova, Republic of)

2015-01-15

Two crystal modifications of nitrato-(2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) aquacopper (I and II) and two modifications of chloro-(2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) copper (III and IV) have been synthesized and studied by X-ray diffraction. In structures I and II, the copper atoms coordinate a monodeprotonated molecule of the organic ligand, nitrate ions, and a water molecule. In crystals of I, the complexes are monomeric, whereas complexes II are linked via nitrate ions to form polymeric chains. In both structures the coordination polyhedron of the copper atom can be described as a distorted tetragonal bipyramid—(4 + 1 + 1) in I and (4 + 2) in II. These coordination polyherdra have different compositions. In structures III and IV, the metal atoms coordinate a monodeprotonated (2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazole molecule and chloride ions. In III the complex-forming ion has square-planar coordination geometry, whereas structure IV consists of centrosymmetric dimers with two bridging chlorine atoms. It was found that nitrato-(2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) aquacopper possesses antitumor activity.

Fabrication of ThO2, UO2, and PuO2-UO2 pellets

International Nuclear Information System (INIS)

Rasmussen, D.E.; Jentzen, W.R.; McCord, R.B.

1978-01-01

Fabrication of ThO pellets for EBR-II irradiation testing and fabrication of UO 2 and PuO 2 -UO 2 pellets for United Kingdom Prototype Fast Reactor (PFR) irradiation testing is discussed. Effect of process parameters on density and microstructure of pellets fabricated by the cold press and sinter technique is reviewed

Low-temperature specific heat of single-crystal Bi2CaSr2Cu2O8 and Tl2Ca2Ba2Cu3O10

Science.gov (United States)

Urbach, J. S.; Mitzi, D. B.; Kapitulnik, A.; Wei, J. Y. T.; Morris, D. E.

1989-06-01

We report specific-heat measurements from 2 to 15 K on single crystals of Bi2CaSr2Cu2O8 and Tl2Ca2Ba2Cu3O10 We find low-temperature deviations from the Debye law that can be attributed to spin-glass behavior of a small concentration of isolated impurity copper moments. At higher temperatures, we observe contributions to the specific heat that can be attributed to a soft-phonon mode, possibly associated with the superstructure in the Bi-O and Tl-O layers. From our single-crystal data, we conclude that the thallium- and bismuth-based copper oxide superconductors show no measurable linear term in the specific heat [γ(0)<=1 mJ/mole K2].

Optical anisotropy of Bi2Sr2CaCu2O8

Science.gov (United States)

Kim, J. H.; Bozovic, I.; Mitzi, D. B.; Kapitulnik, A.; Harris, J. S., Jr.

1990-04-01

The optical anisotropy of Bi2Sr2CaCu2O8 in the 0.08-0.5-eV region is investigated by polarized reflectance measurements on single crystals. A very large anisotropy is found in this spectral region. The in-plane reflectance exhibits metallic behavior, while the c-axis reflectance exhibits insulatorlike behavior. This result is consistent with the large anisotropy found in the resistivity of Bi2Sr2CaCu2O8. Our spectroscopic data suggest that Bi2Sr2CaCu2O8 is a quasi-two-dimensional metal similar to La2-xSrxCuO4.

Bis(2,2′-bipyridyl-κ2N,N′(sulfato-κ2O,O′cobalt(II ethane-1,2-diol monosolvate

Directory of Open Access Journals (Sweden)

Lin Chen

2011-01-01

Full Text Available The title compound, [Co(SO4(C10H8N22]·C2H6O2, has the Co2+ ion in a distorted octahedral CoN4O2 coordination geometry. A twofold rotation axis passes through the Co and S atoms, and through the mid-point of the C—C bond of the ethanediol molecule. In the crystal, the [CoSO4(C10H8N22] and C2H6O2 units are held together by a pair of O—H...O hydrogen bonds.

The vibration-rotation-tunneling levels of N2-H2O and N2-D2O

Science.gov (United States)

Wang, Xiao-Gang; Carrington, Tucker

2015-07-01

In this paper, we report vibration-rotation-tunneling levels of the van der Waals clusters N2-H2O and N2-D2O computed from an ab initio potential energy surface. The only dynamical approximation is that the monomers are rigid. We use a symmetry adapted Lanczos algorithm and an uncoupled product basis set. The pattern of the cluster's levels is complicated by splittings caused by H-H exchange tunneling (larger splitting) and N-N exchange tunneling (smaller splitting). An interesting result that emerges from our calculation is that whereas in N2-H2O, the symmetric H-H tunnelling state is below the anti-symmetric H-H tunnelling state for both K = 0 and K = 1, the order is reversed in N2-D2O for K = 1. The only experimental splitting measurements are the D-D exchange tunneling splittings reported by Zhu et al. [J. Chem. Phys. 139, 214309 (2013)] for N2-D2O in the v2 = 1 region of D2O. Due to the inverted order of the split levels, they measure the sum of the K = 0 and K = 1 tunneling splittings, which is in excellent agreement with our calculated result. Other splittings we predict, in particular those of N2-H2O, may guide future experiments.

Interacting spin-1/2 tetrahedral system Cu2Te2O5X2 (X = Cl, Br)

DEFF Research Database (Denmark)

Jensen, Jens

2009-01-01

Magnetic ordering and excitations of Cu2Te2O5Cl2 are analyzed in terms of a tetramerized spin model for the tetrahedral Cu clusters of spin 1/2. The mean-field model is able to account for the main properties of the incommensurable magnetic structure observed by Zaharko et al. [Phys. Rev. B 73......-dimensional fashion. Preliminary model calculations for the Cu2Te2O5Br2 system lead to the same conclusion. Udgivelsesdato: 7. Januar...

[2-(Dimethylaminoethanol-κ2N,O][2-(dimethylaminoethanolato-κ2N,O]iodidocopper(II

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Elena A. Buvaylo

2012-04-01

Full Text Available The title compound, [Cu(C4H10NOI(C4H11NO], was obtained unintentionally as the product of an attempted synthesis of a Cu/Zn mixed-metal complex using zerovalent copper, zinc(II oxide and ammonium iodide in pure 2-(dimethylaminoethanol, in air. The molecular complex has no crystallographically imposed symmetry. The coordination geometry around the metal atom is distorted square-pyramidal. The equatorial coordination around copper involves donor atoms of the bidentate chelating 2-(dimethylaminoethanol ligand and the 2-(dimethylaminoethanolate group, which are mutually trans to each other, with four approximately equal short Cu—O/N bond distances. The axial Cu—I bond is substantially elongated. Intermolecular hydrogen-bonding interactions involving the –OH group of the neutral 2-(dimethylaminoethanol ligand to the O atom of the monodeprotonated 2-(dimethylaminoethanolate group of the molecule related by the n-glide plane, as indicated by the O...O distance of 2.482 (12 Å, form chains of molecules propagating along [101].

Adiabatic burning velocity of H2-O2 mixtures diluted with CO2/N2/Ar

International Nuclear Information System (INIS)

Ratna Kishore, V.; Muchahary, Ringkhang; Ray, Anjan; Ravi, M.R.

2009-01-01

Global warming due to CO 2 emissions has led to the projection of hydrogen as an important fuel for future. A lot of research has been going on to design combustion appliances for hydrogen as fuel. This has necessitated fundamental research on combustion characteristics of hydrogen fuel. In this work, a combination of experiments and computational simulations was employed to study the effects of diluents (CO 2 , N 2 , and Ar) on the laminar burning velocity of premixed hydrogen/oxygen flames using the heat flux method. The experiments were conducted to measure laminar burning velocity for a range of equivalence ratios at atmospheric pressure and temperature (300 K) with reactant mixtures containing varying concentrations of CO 2 , N 2 , and Ar as diluents. Measured burning velocities were compared with computed results obtained from one-dimensional laminar premixed flame code PREMIX with detailed chemical kinetics and good agreement was obtained. The effectiveness of diluents in reduction of laminar burning velocity for a given diluent concentration is in the increasing order of argon, nitrogen, carbon dioxide. This may be due to increased capabilities either to quench the reaction zone by increased specific heat or due to reduced transport rates. The lean and stoichiometric H 2 /O 2 /CO 2 flames with 65% CO 2 dilution exhibited cellular flame structures. Detailed three-dimensional simulation was performed to understand lean H 2 /O 2 /CO 2 cellular flame structure and cell count from computed flame matched well with the experimental cellular flame. (author)

Low-temperature specific heat of single-crystal Bi2CaSr2Cu2O8 and Tl2Ca2Ba2Cu3O10

International Nuclear Information System (INIS)

Urbach, J.S.; Mitzi, D.B.; Kapitulnik, A.; Wei, J.Y.T.; Morris, D.E.; Physics Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720)

1989-01-01

We report specific-heat measurements from 2 to 15 K on single crystals of Bi 2 CaSr 2 Cu 2 O 8 and Tl 2 Ca 2 Ba 2 Cu 3 O 10 We find low-temperature deviations from the Debye law that can be attributed to spin-glass behavior of a small concentration of isolated impurity copper moments. At higher temperatures, we observe contributions to the specific heat that can be attributed to a soft-phonon mode, possibly associated with the superstructure in the Bi-O and Tl-O layers. From our single-crystal data, we conclude that the thallium- and bismuth-based copper oxide superconductors show no measurable linear term in the specific heat [γ(0) less than or equal to 1 mJ/mole K 2

The 2s2p 4P0sub(5/2) - 2p24Psup(e)sub(5/2)-transition in O VI

International Nuclear Information System (INIS)

Sjoedin, R.; Pihl, J.; Hallin, R.; Lindskog, J.; Marelius, A.

1976-03-01

The Li-like doubly excited transitions 2s2p 4 P 0 sub(5/2) - 2p 2 4 Psup(e)sub(5/2) in O VI has been studied with the beam-foil technique. Oxygen ion beams with energies between 4.5 to 9 MeV were used. The wavelength of the transition was measured to 944.0+-0.5 A and the lifetime for the upper level 2p 2 4 Psup(e) was measured to be 0.51+-0.04 ns. (Auth.)

Synthesis and structure of Sr{sub 2}Pd{sub 2}In and Sr{sub 2}Pt{sub 2}In

Energy Technology Data Exchange (ETDEWEB)

Muts, I. [Inst. fuer Anorganische und Analytische Chemie, Univ. Muenster (Germany); Inorganic Chemistry Dept., Ivan Franko National Univ. of Lviv (Ukraine); Nilges, T.; Rodewald, U.C.; Poettgen, R. [Inst. fuer Anorganische und Analytische Chemie, Univ. Muenster (Germany); Zaremba, V.I. [Inorganic Chemistry Dept., Ivan Franko National Univ. of Lviv (Ukraine)

2007-12-15

The new intermetallic compounds Sr{sub 2}Pd{sub 2}In and Sr{sub 2}Pt{sub 2}In were synthesized from the elements in sealed tantalum tubes in a water-cooled sample chamber of an induction furnace. Both indides crystallize with the HT-Pr{sub 2}Co{sub 2}Al-type structure: C2/c, a = 1048.7(2), b = 603.5(2), c = 830.6(1) pm. {beta} = 103.68(2) , wR2 = 0.0492, 743 F{sup 2} values for Sr{sub 2}Pd{sub 2}In; a = 1026.8(2), b = 599.0(1), c = 830.3(2) pm, {beta} = 103.17(1) , wR2 = 0.0666, 885 F{sup 2} values for Sr{sub 2}Pt{sub 2}In with 25 variables per refinement. The shortest interatomic distances occur for the Pd-In (Pt-In) and Pd-Pd (Pt-Pt) contacts. The strontium atoms are embedded in complex three-dimensional polyanionic networks of compositions [Pd{sub 2}In] and [Pt{sub 2}In]. (orig.)

Reaction of singlet-excited 2,3-diazabicyclo[2.2.2]oct-2-ene and tert-butoxyl radicals with aryl-substituted benzofuranones.

Science.gov (United States)

Lundgren, Cecilia Vannesjö; Koner, Apurba L; Tinkl, Michael; Pischel, Uwe; Nau, Werner M

2006-03-03

5,7-Di-tert-butyl-3-aryl-3H-benzofuran-2-ones are lactones with potential antioxidant activity, owing to their abstractable benzylic C-H hydrogens. The fluorescence quenching of the azoalkane 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO), an established probe for the hydrogen-donor propensity of chain-breaking antioxidants, was investigated for 16 aryl-substituted benzofuranone derivatives [m,m-(CF3)2, p-CN, m-CN, p-CF3, p-COOCH3, m-CF3, p-Cl, p-F, H, m-CH3, p-CH3, m,p-(CH3)2, p-OCH3, o-CH3, o-CF3, o,m-(CH3)2]. Analysis of the rate data in terms of a linear free energy relationship yielded a reaction constant of rho = +0.35. This implies that n,pi*-excited DBO acts as nucleophilic species. In contrast, hydrogen abstraction of tert-butoxyl radicals from the benzofuranones was accelerated by electron-donating substituents (rho = -0.23), in conformity with the electrophilic character of oxygen-centered alkoxyl radicals. Possible implications for the optimization of the hydrogen-donor propensity of antioxidants through structural variation are discussed.

Human organic cation transporter 2 (hOCT2): Inhibitor studies using S2-hOCT2 cells

International Nuclear Information System (INIS)

Chiba, Shoetsu; Ikawa, Toru; Takeshita, Hiroshi; Kanno, Sanae; Nagai, Tomonori; Takada, Meri; Mukai, Toshiji; Wempe, Michael F.

2013-01-01

Highly expressed in kidney and located on the basolateral membrane, human organic cation transporter 2 (hOCT2) can transport various compounds (i.e. drugs and toxins) into the proximal tubular cell. Using cultured proximal tubule cells stably expressing hOCT2 (i.e. S2-hOCT2 cells), we sought to probe different compound classes (e.g. analgesics, anti-depressants, anti-psychotics, disinfectant, herbicides, insecticides, local anesthetic, muscarinic acetylcholine receptor antagonist, sedatives, steroid hormone, stimulants and toxins) for their ability to inhibit 14 C-TEA uptake, a prototypical OCT2 substrate. Aconitine, amitriptyline, atropine, chlorpyrifos, diazepam, fenitrothion, haloperidol, lidocaine, malathion, mianserin, nicotine and triazolam significantly inhibited 14 C-TEA uptake; IC 50 values were 59.2, 2.4, 2.0, 20.7, 32.3, 13.2, 32.5, 104.6, 71.1, 17.7, 52.8 and 65.5 μM, respectively. In addition, aconitine, amitriptyline, atropine, chlorpyrifos, fenitrothion, haloperidol, lidocaine, and nicotine displayed competitive inhibition with K i values of 145.6, 2.5, 2.4, 24.8, 16.9, 51.6, 86.8 and 57.7 μM, respectively. These in vitro data support the notion that compounds pertaining to a wide variety of different drug classes have the potential to decrease renal clearance of drugs transported via hOCT2. Consequently, these data warrant additional studies to probe hOCT2 and its role to influence drug pharmacokinetics

Web 2.0, Library 2.0, and Librarian 2.0:Preparing for the 2.0 World

Science.gov (United States)

Abram, S.

2007-10-01

There is a global conversation going on right now about the next generation of the web. It's happening under the name of Web 2.0. It's the McLuhanesque hot web where true human interaction takes precedence over merely `cool' information delivery and e-mail. It's about putting information into the real context of our users' lives, research, work and play. Concurrently, a group of information professionals are having a conversation about the vision for what Library 2.0 will look like in this Web 2.0 ecosystem. Some are even going so far as to talk about Web 3.0! Web 2.0 is coming fast and it's BIG! What are the skills and competencies that Librarian 2.0 will need? Come and hear an overview of Web 2.0 and a draft vision for Library 2.0 and an opinion about what adaptations we'll need to make to thrive in this future scenario. Let's talk about the Librarian 2.0 in our users' future!

Studies of a series of [Ni(P(R)2N(Ph)2)2(CH3CN)]2+ complexes as electrocatalysts for H2 production: substituent variation at the phosphorus atom of the P2N2 ligand.

Science.gov (United States)

Kilgore, Uriah J; Stewart, Michael P; Helm, Monte L; Dougherty, William G; Kassel, W Scott; DuBois, Mary Rakowski; DuBois, Daniel L; Bullock, R Morris

2011-11-07

A series of [Ni(P(R)(2)N(Ph)(2))(2)(CH(3)CN)](BF(4))(2) complexes containing the cyclic diphosphine ligands [P(R)(2)N(Ph)(2) = 1,5-diaza-3,7-diphosphacyclooctane; R = benzyl (Bn), n-butyl (n-Bu), 2-phenylethyl (PE), 2,4,4-trimethylpentyl (TP), and cyclohexyl (Cy)] have been synthesized and characterized. X-ray diffraction studies reveal that the cations of [Ni(P(Bn)(2)N(Ph)(2))(2)(CH(3)CN)](BF(4))(2) and [Ni(P(n-Bu)(2)N(Ph)(2))(2)(CH(3)CN)](BF(4))(2) have distorted trigonal bipyramidal geometries. The Ni(0) complex [Ni(P(Bn)(2)N(Ph)(2))(2)] was also synthesized and characterized by X-ray diffraction studies and shown to have a distorted tetrahedral structure. These complexes, with the exception of [Ni(P(Cy)(2)N(Ph)(2))(2)(CH(3)CN)](BF(4))(2), all exhibit reversible electron transfer processes for both the Ni(II/I) and Ni(I/0) couples and are electrocatalysts for the production of H(2) in acidic acetonitrile solutions. The heterolytic cleavage of H(2) by [Ni(P(R)(2)N(Ph)(2))(2)(CH(3)CN)](BF(4))(2) complexes in the presence of p-anisidine or p-bromoaniline was used to determine the hydride donor abilities of the corresponding [HNi(P(R)(2)N(Ph)(2))(2)](BF(4)) complexes. However, for the catalysts with the most bulky R groups, the turnover frequencies do not parallel the driving force for elimination of H(2), suggesting that steric interactions between the alkyl substituents on phosphorus and the nitrogen atom of the pendant amines play an important role in determining the overall catalytic rate. © 2011 American Chemical Society

Strain engineering of WS2, WSe2, and WTe2

KAUST Repository

Amin, Bin; Kaloni, Thaneshwor P.; Schwingenschlö gl, Udo

2014-01-01

We perform first-principles calculations to investigate the structural, electronic, and vibrational properties of WS2, WSe2, and WTe2 monolayers, taking into account the strong spin orbit coupling. A transition from a direct to an indirect band gap

Na7 [Fe2S6 ] , Na2 [FeS2 ] and Na2 [FeSe2 ] : New 'reduced' sodium chalcogenido ferrates

Science.gov (United States)

Stüble, Pirmin; Peschke, Simon; Johrendt, Dirk; Röhr, Caroline

2018-02-01

Three new 'reduced' FeII containing sodium chalcogenido ferrates were obtained applying a reductive synthetic route. The mixed-valent sulfido ferrate Na7 [Fe2S6 ] , which forms bar-shaped crystals with metallic greenish luster, was synthesized in pure phase from natural pyrite and elemental sodium at a maximum temperature of 800 °C. Its centrosymmetric triclinic structure (SG P 1 bar , a = 764.15(2), b = 1153.70(2), c = 1272.58(3) pm, α = 62.3325 (7) , β = 72.8345 (8) , γ = 84.6394 (8) ° , Z = 3, R1 = 0.0185) exhibits two crystallographically different [Fe2S6 ] 7 - dimers of edge-sharing [FeS4 ] tetrahedra, with somewhat larger Fe-S distances than in the fully oxidized FeIII dimers of e.g. Na6 [Fe2III S6 ] . In contrast to the localized AFM ordered pure di-ferrates(III), the Curie-Weiss behavior of the magnetic susceptibility proves the rarely observed valence-delocalized S = 9/2 state of the mixed-valent FeIII /FeII dimer. The nearly spin-only value of the magnetic moment combined with the chemical bonding not generally differing from that in pure ferrates(II) and (III), provides a striking argument, that the reduction of the local Fe spin moments observed in all condensed sulfido ferrate moieties is connected with the AFM spin ordering. The two isotypic ferrates(II) Na2 [FeS2 ] and Na2 [FeSe2 ] with chain-like structural units (SG Ibam, a = 643.54(8)/ 660.81(1), b = 1140.2(2)/1190.30(2) c = 562.90(6)/585.59(1) pm, Z = 4, R1 = 0.0372/0.0466) crystallize in the K2 [ZnO2 ] -type structure. Although representing merely further members of the common series of chalcogenido metallates(II) Na2 [MIIQ2 ] , these two new phases, together with Na6 [FeS4 ] and Li2 [FeS2 ] , are the only examples of pure FeII alkali chalcogenido ferrates. The new compounds allow for a general comparison of di- and chain ferrates(II) and (III) and mixed-valent analogs concerning the electronic and magnetic properties (including Heisenberg super-exchange and double-exchange interactions

Syntheses of [5-2H]-uracil, [5-2H]-cytosine, [6-2H]-uracil and [6-2H]-cytosine

International Nuclear Information System (INIS)

Kiritani, Reiko; Asano, Takeyoshi; Fujita, Shin-ichi; Dohmaru, Takaaki; Kawanishi, Tetsuro

1986-01-01

Syntheses of [5- 2 H]-, [6- 2 H]-uracil and [5- 2 H]-, [6- 2 H]-cytosine were investigated. The catalytic reaction of uracil or cytosine with 2 H 2 gas in alkaline media gave rise to [6- 2 H]-compounds almost exclusively. On the other hand, the reaction of 5-bromouracil or 5-bromocytosine with 2 H 2 gas gave rise to a mixture of [5- 2 H]-, [6- 2 H]- and [5- 2 H, 6- 2 H]-compounds depending on the experimental conditions. By controlling the temperature, the pressure of 2 H 2 gas and the amount of catalyst, [5- 2 H]-uracil and [5- 2 H]-cytosine were obtained. The isotopic distribution in each product was measured by 1 H NMR spectroscopy combined with an HPLC method. (author)

Measurements of the rate constant of HOsub2 + NOsub2 + Nsub2 --> HOsub2NOsub2 + Nsub2 using near-infrared wavelength-modulation spectroscopy and UV-visible absorption spectroscopy

Science.gov (United States)

Christensen, L. E.; Okumura, M.; Sander, S. P.; Friedl, R. R.; Miller, C. E.; Sloan, J. J.

2004-01-01

Rate coefficients for the reaction HO(sub 2)+ NO(sub 2) + N(sub 2) --> HO(sub 2)NO(sub 2) + N(sub 2) (reaction 1) were measured using simultaneous near-IR and UV spectroscopy from 220 to 298 K and from 45 to 200 Torr.

Synthesis, structure and chemical bonding of CaFe2−xRhxSi2 (x=0, 1.32, and 2) and SrCo2Si2

International Nuclear Information System (INIS)

Hlukhyy, Viktor; Hoffmann, Andrea V.; Fässler, Thomas F.

2013-01-01

The finding of superconductivity in Ba 0.6 K 0.4 Fe 2 As 2 put the attention on the investigation of compounds that crystallize with ThCr 2 Si 2 structure type such as AT 2 X 2 (A=alkali/alkaline earth/rare earth element; T=transition metal and X=element of the 13–15th group). In this context the silicides CaFe 2 Si 2 , CaFe 0.68(6) Rh 1.32(6) Si 2 , CaRh 2 Si 2 and SrCo 2 Si 2 have been synthesized by reaction of the elements under an argon atmosphere. Single crystals were obtained by special heat treatment in welded niobium/tantalum ampoules. The compounds were investigated by means of powder and single crystal X-ray diffraction. All compounds crystallize in the ThCr 2 Si 2 -type structure with space group I4/mmm (No. 139): a=3.939(1) Å, c=10.185(1) Å, R 1 =0.045, 85 F 2 values, 8 variable parameters for CaFe 2 Si 2 ; a=4.0590(2) Å, c=9.9390(8) Å, R 1 =0.030, 90 F 2 values, 10 variable parameters for CaFe 0.68(6) Rh 1.32(6) Si 2 ; a=4.0695(1) Å, c=9.9841(3) Å, R 1 =0.031, 114 F 2 values, 9 variable parameters for CaRh 2 Si 2 ; and a=3.974(1) Å, c=10.395(1) Å, R 1 =0.036, 95 F 2 values, 8 variable parameters for SrCo 2 Si 2 . The structure of SrCo 2 Si 2 contains isolated [Co 2 Si 2 ] 2− 2D-layers in the ab-plane whereas in CaFe 2−x Rh x Si 2 the [T 2 Si 2 ] layers (T=Fe and Rh) are interconnected along the c-axis via Si3Si bonds resulting in a three-dimentional (3D) [T 2 Si 2 ] 2− polyanions and therefore belong to the so-called collapsed form of the ThCr 2 Si 2 -type structure. The SrCo 2 Si 2 and CaRh 2 Si 2 are isoelectronic to the parent 122 iron–pnictide superconductors AeFe 2 As 2 (Ae=alkaline earth elements), whereas CaFe 2 Si 2 is a full substituted variant (As/Si) of CaFe 2 As 2 . The crystal chemistry and chemical bonding in the title compounds are discussed in terms of LMTO band structure calculations and a topological analysis using the Electron Localization Function (ELF). - Graphical abstract: The SrCo 2 Si 2 and CaFe 2−x Rh x Si

Retrieving CO2 from Orbiting Carbon Observatory-2 (OCO-2) Spectra

Science.gov (United States)

Crisp, David

2014-06-01

Fossil fuel combustion, deforestation, and other human activities are currently adding almost 40 billion tons of carbon dioxide (CO2) to the atmosphere each year. These emissions have increased by roughly a factor of 3 over the past half century and are still growing by more than 2% per year. The developing world is now responsible for the majority (57%) of these emissions and their rapid growth rates. Precise measurements collected by a global network of surface stations show that these emissions have contributed to a 25% increase in the atmospheric CO2 concentration over the past half century. Surprisingly, comparisons of these measurements with fossil fuel emission inventories indicate that only about half of the CO2 emitted into the atmosphere by human activities stays there. The rest is apparently being absorbed by natural CO2 "sinks" at the Earth's surface. Measurements of the pH of the ocean indicate that it absorbs roughly one quarter of these emissions. The remainder has been attributed to the land biosphere, but the identity and location of the land sinks is still unknown. In addition, the fraction of the anthropogenic CO2 absorbed by these natural sinks has varied dramatically from year to year, but has remained near 1/2 on decadal time scales as the emissions have steadily increased. Uncertainties in the nature, location, and processes controlling these natural sink largely preclude reliable predictions of future atmospheric CO2 buildup rates. The existing greenhouse gas monitoring network can accurately track CO2 changes on hemispheric to global scales, but does not have the resolution or coverage needed to quantify emission sources on regional scales or to identify the natural sinks responsible for absorbing CO2. One way to improve the measurement density is to retrieve precise, spatially-resolved estimates of the column-averaged CO2 dry air mole fraction, XCO2, from satellites. Surface-weighted estimates of XCO2 can be retrieved from measurements of

Cation interdiffusion in the UO2 - (U, Pu)O2 and UO2 - PuO2 systems

International Nuclear Information System (INIS)

Leme, D.G.

1985-01-01

The interdiffusion of U and Pu ions in UO sub(2 +- x) - (U sub(0,83) Pu sub(0,17))O sub(2 + - x) and UO sub(2 + - x) -PuO sub(2 - x) sintered pellets and UO sub(2 +- x) -(U sub(0,82) Pu sub(0,18))O sub(2 + - x) single crystals has been studied as a function of the oxygen potential ΔG sup(-) (O 2 ) or the stoichiometric ratio O/M. The diffusion profiles of UO 2 /(U,Pu)O 2 and UO 2 /PuO 2 couples of different O/M ratios have been measured using high resolution α-spectrometer and microprobe. Thermal annealing of the specimens was performed in controlled atmospheres using either CO-CO 2 gas mixtures for constant O/M ratios or purified argon. The interdiffusion profiles have been analysed by means of the Boltzmann-Matano and Hall methods. The interdiffusion coefficient D sus(approx.) increases with increasing Pu content in sintered pellets (up to 17 wt. %PuO 2 ) showing a strong dependence of D sup(approx.) on the O/M ratio. The micropobe results show that the interdiffusion along grain boundaries is the main diffusion mechanism in the pellets. Experiments have also been carried out in single cristals to measure just the bulk-interdiffusion and avoiding effects due to grain boundaries. A marked dependence of D sup(approx.) on O/M ratio or on oxygen potential ΔG sup(-) (O 2 ), similar to the dependence already reported for self diffusion by means of radioactive tracers, has also been observed. (Author) [pt

Crystal structures of tetramethylammonium (2,2′-bipyridinetetracyanidoferrate(III trihydrate and poly[[(2,2′-bipyridine-κ2N,N′di-μ2-cyanido-dicyanido(μ-ethylenediamine(ethylenediamine-κ2N,N′cadmium(IIiron(II] monohydrate

Directory of Open Access Journals (Sweden)

Songwuit Chanthee

2016-05-01

Full Text Available The crystal structures of the building block tetramethylammonium (2,2′-bipyridine-κ2N,N′tetracyanidoferrate(III trihydrate, [N(CH34][Fe(CN4(C10H8N2]·3H2O, (I, and a new two-dimensional cyanide-bridged bimetallic coordination polymer, poly[[(2,2′-bipyridine-κ2N,N′di-μ2-cyanido-dicyanido(μ-ethylenediamine-κ2N:N′(ethylenediamine-κ2N,N′cadmium(IIiron(II] monohydrate], [CdFe(CN4(C10H8N2(C2H8N22]·H2O, (II, are reported. In the crystal of (I, pairs of [Fe(2,2′-bipy(CN4]− units (2,2′-bipy is 2,2′-bipyridine are linked together through π–π stacking between the pyridyl rings of the 2,2′-bipy ligands to form a graphite-like structure parallel to the ab plane. The three independent water molecules are hydrogen-bonded alternately with each other, forming a ladder chain structure with R44(8 and R66(12 graph-set ring motifs, while the disordered [N(CH34]+ cations lie above and below the water chains, and the packing is stabilized by weak C—H...O hydrogen bonds. The water chains are further linked with adjacent sheets into a three-dimensional network via O—H...O hydrogen bonds involving the lattice water molecules and the N atoms of terminal cyanide groups of the [Fe(2,2′-bipy(CN4]− building blocks, forming an R44(12 ring motif. Compound (II features a two-dimensional {[Fe(2,2′-bipy(CN4Cd(en2]}n layer structure (en is ethylenediamine extending parallel to (010 and constructed from {[Fe(2,2′-bipy(CN4Cd(en]}n chains interlinked by bridging en ligands at the Cd atoms. Classical O—H...N and N—H...O hydrogen bonds involving the lattice water molecule and N atoms of terminal cyanide groups and the N—H groups of the en ligands are observed within the layers. The layers are further connected via π–π stacking interactions between adjacent pyridine rings of the 2,2′-bipy ligands, completing a three-dimensional supramolecular structure.

Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)2.H2O](NO3)2 complex: Experimental with DFT combination

Science.gov (United States)

Warad, Ismail; Musameh, Sharif; Badran, Ismail; Nassar, Nashaat N.; Brandao, Paula; Tavares, Carlos Jose; Barakat, Assem

2017-11-01

In this study, two dicationic asymmetrical diamine/copper(II) nitrate salt complexes of the general formula trans-[CuII(NN‧)2.H2O](NO3)2 were successfully synthesized using N,N-dimethylethylenediamine and N,N-diethylethylenediamine as asymmetrical diamine ligands. The structure of complex 2 was identified by X-ray single crystal diffraction analysis confirming that the bidentate ligand N,N-dimethylethylenediamine forms a penta-coordinated complex with an H2O molecule located around the copper(II) ion in a trans configuration. It was found that the metal centre is coordinated in a distorted square pyramidal fashion with a τ value of 0.274. The desired complexes were fully characterized using, MS, UV-Vis, CV, FTIR, TG/DTA, and Hirshfeld surface computational analysis. High level theoretical calculations were also performed in order to investigate the complexes structure, conformers, vibrational frequencies, and their excited states.

Determination of the 1s2{\\ell }2{{\\ell }}^{\\prime } state production ratios {{}^{4}P}^{o}/{}^{2}P, {}^{2}D/{}^{2}P and {{}^{2}P}_{+}/{{}^{2}P}_{-} from fast (1{s}^{2},1s2s\\,{}^{3}S) mixed-state He-like ion beams in collisions with H2 targets

Science.gov (United States)

Benis, E. P.; Zouros, T. J. M.

2016-12-01

New results are presented on the ratio {R}m={σ }{T2p}( {}4P)/{σ }{T2p}({}2P) concerning the production cross sections of Li-like 1s2s2p quartet and doublet P states formed in energetic ion-atom collisions by single 2p electron transfer to the metastable 1s2s {}3S component of the He-like ion beam. Spin statistics predict a value of R m = 2 independent of the collision system in disagreement with most reported measurements of {R}m≃ 1{--}9. A new experimental approach is presented for the evaluation of R m having some practical advantages over earlier approaches. It also allows for the determination of the separate contributions of ground- and metastable-state beam components to the measured spectra. Applying our technique to zero-degree Auger projectile spectra from 4.5 MeV {{{B}}}3+ (Benis et al 2002 Phys. Rev. A 65 064701) and 25.3 MeV {{{F}}}7+ (Zamkov et al 2002 Phys. Rev. A 65 062706) mixed state (1{s}2 {}1S,1s2s {}3S) He-like ion collisions with H2 targets, we report new values of {R}m=3.5+/- 0.4 for boron and {R}m=1.8+/- 0.3 for fluorine. In addition, the ratios of {}2D/{}2P and {{}2P}+/{{}2P}- populations from either the metastable and/or ground state beam component, also relevant to this analysis, are evaluated and compared to previously reported results for carbon collisions on helium (Strohschein et al 2008 Phys. Rev. A 77 022706) including a critical comparison to theory.

System of Sr(NO sub 2 ) sub 2 -Sr(OH) sub 2 -H sub 2 O at 25 deg C. Sistema Sr(NO sub 2 ) sub 2 -H sub 2 O pri 25 grad C

Energy Technology Data Exchange (ETDEWEB)

Popova, T B; Berdyukova, V A; Khutsistova, F M [Kalmytskij Gosudarstvennyj Univ., Ehlista (USSR) Rostovskij-na-Donu Gosudarstvennyj Univ., Rostov-na-Donu (USSR)

1990-02-01

Sr(NO{sub 2}){sub 2}-Sr(OH){sub 2}-H{sub 2}O system was investigated by the methods of solubility, density, viscosity, electric conductivity and refractometry. It was established that its compoments form the compound 4Sr(NO{sub 2}){sub 2}xSr(OH){sub 2}x8H{sub 2}O. The compound was separated from solution; its density, decomposition temperature were determined; IR spectra and X-ray patterns of prepared and initial compounds were obtained.

Systems of Ba(PO3)2-Sr(Pu3)2, Cd(PO3)2-Ca(PO3)2

International Nuclear Information System (INIS)

Tokman, I.A.; Bukhalova, G.A.

1977-01-01

Phase diagrams of the Ba(PO 3 ) 2 -Sr(PO 3 ) 2 and Cd(PO 3 ) 2 -Ca(PO 3 ) 2 systems have been studied and plotted by the methods of differential-thermal analysis (DTA), visual-polythermal, X-ray phase and infrared spectroscopy. The Ba(PO 3 ) 2 -Sr(PO 3 ) 2 system is of the eutectic type. In the binary system Cd(PO 3 ) 2 -Ca(PO 3 ) 2 the existence of a continuous series of solid solutions with a minimum at 858 deg C and 27.5 mol.% Ca(PO 3 ) 2 has been established

Synthesis, structure, optical, photoluminescence and magnetic properties of K2[Co(C2O4)2(H2O)2]·4H2O

Science.gov (United States)

Narsimhulu, M.; Hussain, K. A.

2018-06-01

The synthesis, crystal structure, optical, photoluminescence and magnetic behaviour of potassium bis(oxalato)cobaltate(II)tertrahydrate{K2[Co(C2O4)2(H2O)2]·4H2O} are described. The compound was grown at room temperature from mixture of aqueous solutions by slow evaporation method. The X-ray crystallographic data showed that the compound belongs to the monoclinic crystal system with P21/n space group and Z = 4. The UV-visible diffuse absorbance spectra exhibited bands at 253, 285 and 541 nm in the visible and ultraviolet regions. The optical band gap of the compound was estimated as 3.4 eV. At room temperature, an intense photoluminescence was observed from this material around 392 nm when it excited at 254 nm. The variable temperature dc magnetic susceptibility measurements exposed paramagnetic behaviour at high temperatures and antiferromagnetic ordering at low temperatures.

Molybdenum (VI) Bisimidoaryl Phenoxide and Alkoxide Complexes : Molecular Structures of [Mo(NAr)2(OCMe2-2py)(CH2SiMe3)] and [{Mo(NAR)2Me(OMe}2

NARCIS (Netherlands)

Koten, G. van; Brandts, J.A.M.; Boersma, J.; Spek, A.L.

1999-01-01

The synthesis and characterisation is reported of new, five-coordinate molybdenum(VI) bisimidoaryl complexes [Mo(NAr)2(O-N)(R)] [Ar = C6H3(iPr)2-2,6; O-N = 2-pyridyldiphenylmethoxide (a), 2-pyridyldimethylmethoxide (b), 8-quinolinolate (c); R = Cl, Me, CH2SiMe3] and the corresponding bisalkoxide (a,

Genistein and Glyceollin Effects on ABCC2 (MRP2 and ABCG2 (BCRP in Caco-2 Cells

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Chandler Schexnayder

2015-12-01

Full Text Available The goal of the present study was to determine the effects of glyceollins on intestinal ABCC2 (ATP Binding Cassette C2, multidrug resistance protein 2, MRP2 and ABCG2 (ATP Binding Cassette G2, breast cancer resistance protein, BCRP function using the Caco-2 cell intestinal epithelial cell model. Glyceollins are soy-derived phytoestrogens that demonstrate anti-proliferative activity in several sources of cancer cells. 5 (and 6-carboxy-2′,7′-dichloroflourescein (CDF was used as a prototypical MRP2 substrate; whereas BODIPY-prazosin provided an indication of BCRP function. Comparison studies were conducted with genistein. Glyceollins were shown to inhibit MRP2-mediated CDF transport, with activity similar to the MRP2 inhibitor, MK-571. They also demonstrated concentration-dependent inhibition BCRP-mediated efflux of BODIPY-prazosin, with a potency similar to that of the recognized BCRP inhibitor, Ko143. In contrast, genistein did not appear to alter MRP2 activity and even provided a modest increase in BCRP efflux of BODIPY-prazosin. In particular, glyceollin inhibition of these two important intestinal efflux transporters suggests the potential for glyceollin to alter the absorption of other phytochemicals with which it might be co-administered as a dietary supplement, as well as alteration of the absorption of pharmaceuticals that may be administered concomitantly.

The first 3D malonate bridged copper [Cu(O2C–CH2–CO2H)2·2H2O]: Structure, properties and electronic structure

International Nuclear Information System (INIS)

Seguatni, A.; Fakhfakh, M.; Smiri, L.S.; Gressier, P.; Boucher, F.; Jouini, N.

2012-01-01

A new inorganic-organic compound [Cu(O 2 C–CH 2 –CO 2 H) 2 ·2H 2 O] ([Cumal]) was hydrothermally synthesized and characterized by IR spectroscopy, thermal analysis and single crystal X-ray diffraction. [Cumal] is the first three-dimensional compound existing in the system Cu(II)–malonic acid–H 2 O. Its framework is built up through carboxyl bridged copper where CuO 6 octahedra are elongated with an almost D 4h symmetry (4+2) due to the Jahn–Teller effect. The magnetic properties were studied by measuring its magnetic susceptibility in the temperature range of 2–300 K indicating the existence of weak ferromagnetic interactions. The electronic structure of [Cumal] was calculated within the density functional theory (DFT) framework. Structural features are well reproduced using DFT structural optimizations and the optical spectra, calculated within the dielectric formalism, explain very well the light blue colour of the compound. It is shown that a GGA+U approach with a U eff value of about 6 eV is necessary for a better correlation with the experiment. - Graphical abstract: [Cu(O 2 C–CH 2 –CO 2 H) 2 ·2H 2 O]: the first 3D hybrid organic–inorganic compound built up carboxyl groups. The network presents a diamond-like structure achieved via carboxyl. Highlights: ► A new organic–inorganic material with an unprecedented topology is synthesized. ► Crystallographic structure is determined using single crystal X-ray diffraction. ► Electronic structure is obtained from DFT, GGA+U calculation. ► Framework can be described as formed from CuC 4 tetrahedron sharing four corners. ► This structure can be classified as an extended diamond structure.

Superconductivity and anomalous normal state in the CePd2Si2/CeNi2Ge2 system

International Nuclear Information System (INIS)

Grosche, F.M.; Lister, S.J.S.; Carter, F.V.; Saxena, S.S.; Haselwimmer, R.K.W.; Mathur, N.D.; Julian, S.R.; Lonzarich, G.G.

1997-01-01

The unconventional nonmagnetic metal CeNi 2 Ge 2 is characterised at ambient pressure by temperature dependences of the specific heat and of the resistivity which deviate strongly from standard Fermi-liquid predictions and are reminiscent of the behaviour observed in its sibling system CePd 2 Si 2 above the critical pressure at which magnetic order is suppressed. We have explored the CePd 2 Si 2 /CeNi 2 Ge 2 phase diagram in a series of resistivity measurements under high hydrostatic pressure, p. At p>15 kbar, a new superconducting transition appears below 220 mK in CeNi 2 Ge 2 and shifts to higher temperatures with increasing pressure, reaching ∝400 mK at p∝26 kbar. (orig.)

Theoretical investigations of open-shell systems: 1. Spectral simulation of the 2s(2)p(2) (2)D <- 2s(2)2p (2)P(o) valence transition in the boron diargon cluster, and 2. Quantum Monte Carlo calculations of boron in solid molecular hydrogen

Science.gov (United States)

Krumrine, Jennifer Rebecca

This dissertation is concerned in part with the construction of accurate pairwise potentials, based on reliable ab initio potential energy surfaces (PES's), which are fully anisotropic in the sense that multiple PES's are accessible to systems with orientational electronic properties. We have carried out several investigations of B (2s 22p 2Po) with spherical ligands: (1)an investigation of the electronic spectrum of the BAr2 complex and (2)two related studies of the equilibrium properties and spectral simulation of B embedded in solid pH 2. Our investigations suggest that it cannot be assumed that nuclear motion in an open-shell system occurs on a single PES. The 2s2p2 2 D modeled theoretically; the excited potential energy surfaces of the five-fold degenerate B(2s2p2 2D) state within the ternary complex are computed using a pairwise-additive model. A collaborative path integral molecular dynamics investigation of the equilibrium properties of boron trapped in solid para-hydrogen (pH2) and a path integral Monte Carlo spectral simulation. Using fully anisotropic pair potentials, coupling of the electronic and nuclear degrees of freedom is observed, and is found to be an essential feature in understanding the behavior and determining the energy of the impure solid, especially in highly anisotropic matrices. We employ the variational Monte Carlo method to further study the behavior of ground state B embedded in solid pH2. When a boron atom exists in a substitutional site in a lattice, the anisotropic distortion of the local lattice plays a minimal role in the energetics. However, when a nearest neighbor vacancy is present along with the boron impurity, two phenomena are found to influence the behavior of the impure quantum solid: (1)orientation of the 2p orbital to minimize the energy of the impurity and (2)distortion of the local lattice structure to promote an energetically favorable nuclear configuration. This research was supported by the Joint Program for Atomic

(4-Chloroacetanilido-κ2N,Obis[2-(pyridin-2-ylphenyl-κ2C1,N]iridium(III

Directory of Open Access Journals (Sweden)

Lijun Sun

2013-02-01

Full Text Available In the neutral mononuclear iridium(III title compound, [Ir(C8H7ClNO(C11H8N2], the IrIII atom adopts an octahedral geometry, and is coordinated by two 2-phenylpyridyl ligands and one anionic 4-chloroacetanilide ligand. The 2-phenylpyridyl ligands are arranged in a cis-C,C′ and cis-N,N′ fashion. Each 2-phenylpyridyl ligand forms a five-membered ring with the IrIII atom. The 2-phenylpyridyl planes are perpendicular to each other [dihedral angle = 89.9 (1°]. The Ir—C and Ir—N bond lengths are comparable to those reported for related iridium(III 2-phenylpyridyl complexes. The remaining two coordination sites are occupied by the amidate N and O atoms, which form a four-membered ring with the iridium atom (Ir—N—C—O. The amidate plane is nearly perpendicular to both 2-phenylpyridyl ligands [dihedral angles = 87.8 (2 and 88.3 (2°].

Reaction of (CP(2)asterisk-lnH)(2) (ln=Y, La) and CP(2)asterisk-Y(2-C(6)H(4)CH(2)NMe(2)) with esters and amides and molecular-structure of [CP(2)asterisk-Y(mu- ocme=chc(oet)o)](2)

NARCIS (Netherlands)

Deelman, B.J; Wierda, F.; Meetsma, A.; Teuben, J.H

1995-01-01

The activation of esters and amides by (Cp(2)*LnH)(2) [Ln = Y (1a), Ln = La (1b), Cp*=C(5)Me] and Cp(2)*Y(2-C(6)H(4)CH(2)NMe(2)) (2) is described. Compounds 1a and 1b react with ethyl acetate to form Cp(2)*YOEt (3a) and Cp(2)*LaOEt (30). With 1a and ethyl benzoate a 1:1 mixture of 3a and

Preparation of deuteriated adipic [2H2]-, [2H4]-, [2H6]-, and [2H8]-acids by use of Kolbe electrolysis as a key reaction

International Nuclear Information System (INIS)

Tashiro, Masahi; Tsuzuki, Hirohisa; Mataka, Shuntaro; Goto, Hideyuki; Ogasahara, Shoji

1990-01-01

Using Kolbe electrolysis of methyl hydrogen [ 2 H 0 ]-, [ 2 H 2 ]-, and [ 2 H 4 ]-succinates as a key reaction, adipic [2,2- 2 H 2 ]-, [2,3- 2 H 2 ]-, [2,2,3,3- 2 H 4 ]-, [2,3,4,5- 2 H 4 ]-, [2,3,5,5- 2 H 4 ]-, [2,2,3,3,5,5- 2 H 6 ]-, and [2,2,3,3,4,4,5,5- 2 H 8 ]-acids were prepared in high deuterium contents. (author)

Synthesis and Crystal Structure of an Unprecedented Supramolecular Complex[Co(μ2-ClO4)2(H2O)2]·2MA

Institute of Scientific and Technical Information of China (English)

XU,Jing; BAI,Zhengshuai; SUN,Weiyin

2009-01-01

A new supramolecular framework[Co(μ2-C104)2(H2O)2]·2MA(1)[MA=melamine(C3H6N6)]has been syn-thesized by a hydrothermal method.Interestingly,there ale inorganic and organic building blocks with two different supramolecular synthons:(a)2D(4,4)network constructed by infinite inorganic 1D chains through interchain hy-drogen bonding interactions;(b)1D zigzag organic chains formed by hydrogen bonds, which further stack up through,ππ-interactions between the two adjacent MA molecules.The entire structure of 1 is a 3D supramolecular framework resulting from the presence of abundant hydrogen bonds between infinite[CO(μ2-C1O4)2(H2O)2]n chains and zigzag MA chains in different sheets.1 gives a nice example of supramolecular framework based on non-covalent interactions including hydrogen bonding and π-π interactions.

Bis(di-2-pyridylamine-κ2N2,N2'platinum(II dibromide monohydrate

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Kwang Ha

2012-04-01

Full Text Available The asymmetric unit of the title compound, [Pt(C10H9N32]Br2·H2O, contains two crystallographically independent half-molecules of the cationic PtII complex, two Br− anions and a lattice water molecule; an inversion centre is located at the centroid of each complex. Each PtII ion is four-coordinated in an essentially square-planar environment by four pyridine N atoms derived from the two chelating di-2-pyridylamine (dpa ligands, and the PtN4 unit is exactly planar. The chelate ring formed by the dpa ligand displays a boat conformation, with dihedral angles between the pyridine rings of 35.9 (2 and 41.0 (2°. The complex cations, Br− anions and solvent water molecules are linked by O—H...Br, N—H...Br, C—H...O and C—H...Br hydrogen bonds, forming a three-dimensional network.

On osp(2|2) conformal field theories

International Nuclear Information System (INIS)

Ding Xiangmao; Gould, Mark D; Mewton, Courtney J; Zhang Yaozhong

2003-01-01

We study the conformal field theories corresponding to current superalgebras osp(2|2) (1) k and osp(2|2) (2) k . We construct the free field realizations, screen currents and primary fields of these current superalgebras at general level k. All the results for osp(2|2) (2) k are new, and the results for the primary fields of osp(2|2) (1) k also seem to be new. Our results are expected to be useful in the supersymmetric approach to Gaussian disordered systems such as the random bond Ising model and the Dirac model

Zn2(TeO3)Br2

Science.gov (United States)

Zhang, Dong; Johnsson, Mats

2008-01-01

Single crystals of dizinc tellurium dibromide trioxide, Zn2(TeO3)Br2, were synthesized via a transport reaction in sealed evacuated silica tubes. The compound has a layered crystal structure in which the building units are [ZnO4Br] distorted square pyramids, [ZnO2Br2] distorted tetra­hedra, and [TeO3 E] tetra­hedra (E being the 5s 2 lone pair of Te4+) joined through sharing of edges and corners to form layers of no net charge. Bromine atoms and tellurium lone pairs protrude from the surfaces of each layer towards adjacent layers. This new compound Zn2(TeO3)Br2 is isostructural with the synthetic compounds Zn2(TeO3)Cl2, CuZn(TeO3)2, Co2(TeO3)Br2 and the mineral sophiite, Zn2(SeO3)Cl2. PMID:21202162

ATF2 Proposal v. 2

CERN Document Server

Grishanov, B I; Alabau-Pons, M; Angal-Kalinin, Deepa; Appleby, R; Araki, S; Bailey, I; Bambade, P; Bane, Karl Leopold Freitag; Barlow, R; Blair, G A; Bolzon, B; Boorman, G; Bosco, A; Brachmann, A; Braun, Hans Heinrich; Burrows, P N; Carter, J; Choi, J; Christian, Glenn B; Clarke, C; Dabiri-Khah, A; Dadoun, O; Danagulyan, S; Delerue, N; Dixit, S; Driouichi, C; Elsen E; Gao, J; Geffroy, N; Gronberg, J; Hartin, Anthony F; Hayano, H; Higashi, Y; Himel, T; Honda, Y; Howell, D; Huang, J Y; Iwashita, Y; Jenner, L; Jones, J; Jones, R; Jérémie, A; Kalinin, A; Kanazawa, K; Kang, H S; Karyotakis, Yu; Kim, E S; Kim, S; Komamiya, S; Kourevlev, German Yu; Kubo, K; Kumada, M; Kume, T; Kuriki, M; Kuroda, S; Liu, W; Logatchev, P V; Lyapin, A; Malton, S; Markiewicz, T W; Masuzawa, M; Mihara, T; Miller, D J; Molloy, S; Mtingwa, S; Naito, T; Nan-Phinney, Y; Napoly, O; Nelson, J; Okugi, T; Payet, J; Pei, G X; Pivi, M T F; Podgorny, F; Price, M; Raubenheimer, T O; Reichold, A; Ross, M; Sanuki, T; Schulte, Daniel; Seryi, R A; Solyak, N; Soo Ko In; Spencer, C M; Suehara, T; Sugahara, R; Takahashi, T; Takashi-Boogert, S; Tauchi, T; Telnov, Valery I; Tenenbaum, P G; Terunuma, N; Toge, N; Torrence, E; Urakawa, J; Urner, D; Vogel, V; Walker, N; Wang, J Q; Wendt, M; White, G; Wing, M; Wolski, A; Woodley, M; Yamaoka, H; Yokoya, K; Zimmermann, Frank

2006-01-01

For achieving the high luminosity required at the International Linear Collider (ILC), it is critical to focus the beams to nanometer size with the ILC Beam Delivery System (BDS), and to maintain the beam collision with a nanometer-scale stability. To establish the technologies associated with this ultra-high precision beam handling, it has been proposed to implement an ILC-like final focus optics in an extension of the existing extraction beamline of ATF at KEK. The ATF is considered to be the best platform for this exercise, since it provides an adequate ultra-low emittance electron beam in a manner dedicated to the development of ILC. The two major goals for this facility, called ATF2, are : (A) Achievement of a 37 nm beam size, and (B) control of beam position down to 2 nm level. The scientific justification for the ATF2 project and its technical design have been described in Volume 1 of the ATF2 Proposal [1]. We present here Volume 2 of the ATF2 Proposal, in which we present specifics of the construction...

Poly[mu2-(N-hydroxypyridine-2-carboxamidine)-mu2-nitrato-silver(I)].

Science.gov (United States)

Cui, Ai-Li; Han, Peng; Yang, Hui-Juan; Wang, Ru-Ji; Kou, Hui-Zhong

2007-12-01

In the title complex, [Ag(NO3)(C6H7N3O)]n or [Ag(NO3)(pyaoxH2)] (pyaoxH2 is N-hydroxypyridine-2-carboxamidine), the Ag+ ion is bridged by the pyaoxH2 ligands and nitrate anions, giving rise to a two-dimensional molecular structure. Each pyaoxH2 ligand coordinates to two Ag+ ions using its pyridyl and carboxamidine N atoms, and the OH and the NH2 groups are uncoordinated. Each nitrate anion uses two O atoms to coordinate to two Ag+ ions. The Ag...Ag separation via the pyaoxH2 bridge is 2.869 (1) A, markedly shorter than that of 6.452 (1) A via the nitrate bridge. The two-dimensional structure is fishscale-like, and can be described as pyaoxH2-bridged Ag2 nodes that are further linked by nitrate anions. Hydrogen bonding between the amidine groups and the nitrate O atoms connects adjacent layers into a three-dimensional network.

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.

H2O2: A Dynamic Neuromodulator

Science.gov (United States)

Rice, Margaret E.

2012-01-01

Increasing evidence implicates hydrogen peroxide (H2O2) as an intra- and intercellular signaling molecule that can influence processes from embryonic development to cell death. Most research has focused on relatively slow signaling, on the order of minutes to days, via second messenger cascades. However, H2O2 can also mediate subsecond signaling via ion channel activation. This rapid signaling has been examined most thoroughly in the nigrostriatal dopamine (DA) pathway, which plays a key role in facilitating movement mediated by the basal ganglia. In DA neurons of the substantia nigra, endogenously generated H2O2 activates ATP-sensitive K+ (KATP) channels that inhibit DA neuron firing. In the striatum, H2O2 generated downstream from glutamatergic AMPA receptor activation in medium spiny neurons acts as a diffusible messenger that inhibits axonal DA release, also via KATP channels. The source of dynamically generated H2O2 is mitochondrial respiration; thus, H2O2 provides a novel link between activity and metabolism via KATP channels. Additional targets of H2O2 include transient receptor potential (TRP) channels. In contrast to the inhibitory effect of H2O2 acting via KATP channels, TRP channel activation is excitatory. This review describes emerging roles of H2O2 as a signaling agent in the nigrostriatal pathway and other basal ganglia neurons. PMID:21666063

NOVEL SILICON BISALKOXY COMPLEXES WITH A PSEUDO-ATRANE STRUCTURE - SYNTHESIS AND MOLECULAR-STRUCTURES OF 2,6-DI(2-HYDROXY(2-ADAMANTYL))ETHYLPYRIDINE AND 2,6-DI(2-OXY(2-ADAMANTYLIDINE))ETHYLPYRIDINE DIMETHYLSILICON

NARCIS (Netherlands)

EDEMA, JJH; LIBBERS, R; RIDDER, A; KELLOGG, RM; SPEK, AL; Libbers, Rob

1994-01-01

Reaction of 2,6-lutidine with 2 equivalents of (n)BuLi followed by addition of 2-adamantanone affords the doubly functionalized 2,6-di-(2-oxy(2-adamantylidine))ethylpyridine (2a). Reaction of 2a with Me(2)SiCl(2) gives the pseudo-pentacoordinate

Bis{bis[1-methoxy-2-(2-methoxyethoxyethane-κ3O,O′,O′′]sodium} 1,1,2,2-tetraphenylethane-1,2-diide

Directory of Open Access Journals (Sweden)

Mikhail E. Minyaev

2014-07-01

Full Text Available Crystals of the title salt, [Na(C6H14O32]2(C26H20, were grown from a tetrahydrofuran/diglyme/Et2O solvent mixture [diglyme is 1-methoxy-2-(2-methoxyethoxyethane]. The cations and dianion are separated in the crystal structure, unlike in the other three structurally characterized dialkali metal tetraphenylethylene salts. The asymmetric unit contains one [Na(diglyme2]+ cation and one half of the [Ph2CCPh2]2− dianion. The latter lies on a twofold rotation axis. C—C bond-length redistribution displays that excessive electron density of the dianion is predominantly located at the C atoms of a former double bond and at all eight ortho positions. The studied crystal was a twin, with the ratio of two major components being 0.2143 (9:0.7857 (9. The twin operation is a twofold rotation around the a axis.

Magnetoresistance in Co/2D MoS2/Co and Ni/2D MoS2/Ni junctions.

Science.gov (United States)

Zhang, Han; Ye, Meng; Wang, Yangyang; Quhe, Ruge; Pan, Yuanyuan; Guo, Ying; Song, Zhigang; Yang, Jinbo; Guo, Wanlin; Lu, Jing

2016-06-28

Semiconducting single-layer (SL) and few-layer MoS2 have a flat surface, free of dangling bonds. Using density functional theory coupled with non-equilibrium Green's function method, we investigate the spin-polarized transport properties of Co/2D MoS2/Co and Ni/2D MoS2/Ni junctions with MoS2 layer numbers of N = 1, 3, and 5. Well-defined interfaces are formed between MoS2 and metal electrodes. The junctions with a SL MoS2 spacer are almost metallic owing to the strong coupling between MoS2 and the ferromagnets, while those are tunneling with a few layer MoS2 spacer. Both large magnetoresistance and tunneling magnetoresistance are found when fcc or hcp Co is used as an electrode. Therefore, flat single- and few-layer MoS2 can serve as an effective nonmagnetic spacer in a magnetoresistance or tunneling magnetoresistance device with a well-defined interface.

NO and H2O2 contribute to SO2 toxicity via Ca2+ signaling in Vicia faba guard cells.

Science.gov (United States)

Yi, Min; Bai, Heli; Xue, Meizhao; Yi, Huilan

2017-04-01

NO and H 2 O 2 have been implicated as important signals in biotic and abiotic stress responses of plants to the environment. Previously, we have shown that SO 2 exposure increased the levels of NO and H 2 O 2 in plant cells. We hypothesize that, as signaling molecules, NO and H 2 O 2 mediate SO 2 -caused toxicity. In this paper, we show that SO 2 hydrates caused guard cell death in a concentration-dependent manner in the concentration range of 0.25 to 6 mmol L -1 , which was associated with elevation of intracellular NO, H 2 O 2 , and Ca 2+ levels in Vicia faba guard cells. NO donor SNP enhanced SO 2 toxicity, while NO scavenger c-PTIO and NO synthesis inhibitors L-NAME and tungstate significantly prevented SO 2 toxicity. ROS scavenger ascorbic acid (AsA) and catalase (CAT), Ca 2+ chelating agent EGTA, and Ca 2+ channel inhibitor LaCl 3 also markedly blocked SO 2 toxicity. In addition, both c-PTIO and AsA could completely block SO 2 -induced elevation of intracellular Ca 2+ level. Moreover, c-PTIO efficiently blocked SO 2 -induced H 2 O 2 elevation, and AsA significantly blocked SO 2 -induced NO elevation. These results indicate that extra NO and H 2 O 2 are produced and accumulated in SO 2 -treated guard cells, which further activate Ca 2+ signaling to mediate SO 2 toxicity. Our findings suggest that both NO and H 2 O 2 contribute to SO 2 toxicity via Ca 2+ signaling.

Zn2(TeO3Br2

Directory of Open Access Journals (Sweden)

Mats Johnsson

2008-05-01

Full Text Available Single crystals of dizinc tellurium dibromide trioxide, Zn2(TeO3Br2, were synthesized via a transport reaction in sealed evacuated silica tubes. The compound has a layered crystal structure in which the building units are [ZnO4Br] distorted square pyramids, [ZnO2Br2] distorted tetrahedra, and [TeO3E] tetrahedra (E being the 5s2 lone pair of Te4+ joined through sharing of edges and corners to form layers of no net charge. Bromine atoms and tellurium lone pairs protrude from the surfaces of each layer towards adjacent layers. This new compound Zn2(TeO3Br2 is isostructural with the synthetic compounds Zn2(TeO3Cl2, CuZn(TeO32, Co2(TeO3Br2 and the mineral sophiite, Zn2(SeO3Cl2.

Chemical and Electrochemical Asymmetric Dihydroxylation of Olefins in I(2)-K(2)CO(3)-K(2)OsO(2)(OH)(4) and I(2)-K(3)PO(4)/K(2)HPO(4)-K(2)OsO(2)(OH)(4) Systems with Sharpless' Ligand.

Science.gov (United States)

Torii, Sigeru; Liu, Ping; Bhuvaneswari, Narayanaswamy; Amatore, Christian; Jutand, Anny

1996-05-03

Iodine-assisted chemical and electrochemical asymmetric dihydroxylation of various olefins in I(2)-K(2)CO(3)-K(2)OsO(2)(OH)(4) and I(2)-K(3)PO(4)/K(2)HPO(4)-K(2)OsO(2)(OH)(4) systems with Sharpless' ligand provided the optically active glycols in excellent isolated yields and high enantiomeric excesses. Iodine (I(2)) was used stoichiometrically for the chemical dihydroxylation, and good results were obtained with nonconjugated olefins in contrast to the case of potassium ferricyanide as a co-oxidant. The potentiality of I(2) as a co-oxidant under stoichiometric conditions has been proven to be effective as an oxidizing mediator in electrolysis systems. Iodine-assisted asymmetric electro-dihydroxylation of olefins in either a t-BuOH/H(2)O(1/1)-K(2)CO(3)/(DHQD)(2)PHAL-(Pt) or t-BuOH/H(2)O(1/1)-K(3)PO(4)/K(2)HPO(4)/(DHQD)(2)PHAL-(Pt) system in the presence of potassium osmate in an undivided cell was investigated in detail. Irrespective of the substitution pattern, all the olefins afforded the diols in high yields and excellent enantiomeric excesses. A plausible mechanism is discussed on the basis of cyclic voltammograms as well as experimental observations.

Ni2Sr(PO42·2H2O

Directory of Open Access Journals (Sweden)

Lahcen El Ammari

2010-12-01

Full Text Available The title compound, dinickel(II strontium bis[orthophosphate(V] dihydrate, was obtained under hydrothermal conditions. The crystal structure consists of linear chains ∞1[NiO2/2(OH22/2O2/1] of edge-sharing NiO6 octahedra (overline{1} symmetry running parallel to [010]. Adjacent chains are linked to each other through PO4 tetrahedra (m symmetry and arranged in such a way to build layers parallel to (001. The three-dimensional framework is accomplished by stacking of adjacent layers that are held together by SrO8 polyhedra (2/m symmetry. Two types of O—H...O hydrogen bonds involving the water molecule are present, viz. one very strong hydrogen bond perpendicular to the layers and weak trifurcated hydrogen bonds parallel to the layers.

Deliverable 2.2

DEFF Research Database (Denmark)

Tarabanis, Konstantinos; Efthimios, Tambouris; Zotou, Maria

2016-01-01

etc. The report also presents the OD-PBL design pathway, which is a further development of the OD-PBL methodological recommendations presented in the D2.1. This design pathway aims to guide educators when designing learning processes that aim to teach OD by utilizing the PBL learning strategy......The work carried out resulted in the description of the LA field and in the presentation of a total of 18 LA tools that can analyse educational data that can be utilized in the project to support multiple PBL aspects, such as feedback, reflection, self-driven learning, collaboration, application....... The pathway consists of 6 main steps, i.e. Analysis, Gathering of inputs, Design, Development, Implementation and Reflection. Each step provides guidelines on how to plan an OD course and learning processes, and combines all previous project results from D1.1, D1.2, D1.3 and D2.1. Finally, the report presents...

Homoleptic diphosphacyclobutadiene complexes [M(η(4)-P2C2R2)2]x- (M = Fe, Co; x = 0, 1).

Science.gov (United States)

Wolf, Robert; Ehlers, Andreas W; Khusniyarov, Marat M; Hartl, František; de Bruin, Bas; Long, Gary J; Grandjean, Fernande; Schappacher, Falko M; Pöttgen, Rainer; Slootweg, J Chris; Lutz, Martin; Spek, Anthony L; Lammertsma, Koop

2010-12-27

The preparation and comprehensive characterization of a series of homoleptic sandwich complexes containing diphosphacyclobutadiene ligands are reported. Compounds [K([18]crown-6)(thf)(2)][Fe(η(4)-P(2)C(2)tBu(2))(2)] (K1), [K([18]crown-6)(thf)(2)][Co(η(4)-P(2)C(2)tBu(2))(2)] (K2), and [K([18]crown-6)(thf)(2)][Co(η(4)-P(2)C(2)Ad(2))(2)] (K3, Ad = adamantyl) were obtained from reactions of [K([18]crown-6)(thf)(2)][M(η(4)-C(14)H(10))(2)] (M = Fe, Co) with tBuC[triple bond]P (1, 2), or with AdC[triple bond]P (3). Neutral sandwiches [M(η(4)-P(2)C(2)tBu(2))(2)] (4: M = Fe 5: M = Co) were obtained by oxidizing 1 and 2 with [Cp(2)Fe]PF(6). Cyclic voltammetry and spectro-electrochemistry indicate that the two [M(η(4)-P(2)C(2)tBu(2))(2)](-)/[M(η(4)-P(2)C(2)tBu(2))(2)] moieties can be reversibly interconverted by one electron oxidation and reduction, respectively. Complexes 1-5 were characterized by multinuclear NMR, EPR (1 and 5), UV/Vis, and Mössbauer spectroscopies (1 and 4), mass spectrometry (4 and 5), and microanalysis (1-3). The molecular structures of 1-5 were determined by using X-ray crystallography. Essentially D(2d)-symmetric structures were found for all five complexes, which show the two 1,3-diphosphacyclobutadiene rings in a staggered orientation. Density functional theory calculations revealed the importance of covalent metal-ligand π bonding in 1-5. Possible oxidation state assignments for the metal ions are discussed.

Properties of spin-1/2 triangular-lattice antiferromagnets CuY2Ge2O8 and CuLa2Ge2O8

Science.gov (United States)

Cho, Hwanbeom; Kratochvílová, Marie; Sim, Hasung; Choi, Ki-Young; Kim, Choong Hyun; Paulsen, Carley; Avdeev, Maxim; Peets, Darren C.; Jo, Younghun; Lee, Sanghyun; Noda, Yukio; Lawler, Michael J.; Park, Je-Geun

2017-04-01

We found new two-dimensional (2D) quantum (S =1 /2 ) antiferromagnetic systems: Cu R E2G e2O8 (R E =Y and La). According to our analysis of high-resolution x-ray and neutron diffraction experiments, the Cu network of Cu R E2G e2O8 (R E =Y and La) exhibits a 2D triangular lattice linked via weak bonds along the perpendicular b axis. Our bulk characterizations from 0.08 to 400 K show that they undergo a long-range order at 0.51(1) and 1.09(4) K for the Y and La systems, respectively. Interestingly, they also exhibit field induced phase transitions. For theoretical understanding, we carried out the density functional theory (DFT) band calculations to find that they are typical charge-transfer-type insulators with a gap of Eg≅2 eV . Taken together, our observations make Cu R E2G e2O8 (R E =Y and La) additional examples of low-dimensional quantum spin triangular antiferromagnets with the low-temperature magnetic ordering.

Vibrational spectra of Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·nH2O (n = 4, 6) with a crystal structure determination of the Tutton salt Cs2Cu(SeO4)2·6H2O

Science.gov (United States)

Wildner, M.; Marinova, D.; Stoilova, D.

2016-02-01

The solubility in the three-component systems Cs2SO4-CuSO4-H2O and Cs2SeO4-CuSeO4-H2O have been studied at 25 °C. The experimental results show that double salts, Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·4H2O, crystallize from the ternary solutions within large concentration ranges. Crystals of Cs2Cu(SeO4)2·6H2O were synthesized at somewhat lower temperatures (7-8 °C). The thermal dehydration of the title compounds was studied by TG, DTA and DSC methods and the respective dehydration schemes are proposed. The calculated enthalpies of dehydration (ΔHdeh) have values of: 434.2 kJ mol-1 (Cs2Cu(SeO4)2·6H2O), 280.9 kJ mol-1 (Cs2Cu(SeO4)2·4H2O), and 420.2 kJ mol-1 (the phase transition of Cs2Cu(SO4)2·6H2O into Cs2Cu(SO4)2·H2O). The crystal structure of Cs2Cu(SeO4)2ṡ6H2O was determined from single crystal X-ray diffraction data. It belongs to the group of Tutton salts, crystallizing isotypic to the respective sulfate in a monoclinic structure which is characterized by isolated Cu(H2O)6 octahedra and SeO4 tetrahedra, interlinked by hydrogen bonds and [9]-coordinated Cs+ cations. Infrared spectra of the cesium copper compounds are presented and discussed with respect to both the normal modes of the tetrahedral ions and the water molecules. The analysis of the infrared spectra of the double compounds reveals that the distortion of the selenate tetrahedra in Cs2Cu(SeO4)2·4H2O is stronger than those in Cs2Cu(SeO4)2·6H2O in agreement with the structural data. Matrix-infrared spectroscopy was applied to confirm this claim - Δν3 for SO4 2 - ions matrix-isolated in Cs2Cu(SeO4)2·6H2O has a value of 35 cm-1 and that of the same ions included in Cs2Cu(SeO4)2·4H2O - 84 cm-1. This spectroscopic finding is due to the formation of strong covalent bands Cu-OSO3 on one hand, and on the other to the stronger deformation of the host SeO4 2 - tetrahedra in Cs2Cu(SeO4)2·4H2O as compared to those in Cs2Cu(SeO4)2·6H2O. The strength of the hydrogen bonds as deduced from the

The phenomenon of phase separated in Na2O-B2O3-SiO2, Na2O-SiO2-P2O5 glasses

International Nuclear Information System (INIS)

Procyk, B.; Bieniarz, P.; Plichta, E.; Pudelek, B.; Kucinski, G.; Staniewicz-Brudnik, B.

1997-01-01

During the thermal treatment, the phenomenon of phase separation has been observed in the some glasses. The glass has became opaque, due to the opalescence of phase separated. Investigations of the phenomenon of phase separation were conducted using the basic systems: Na 2 O-B 2 O 3 -SiO 2 , Na 2 O-SiO 2 -P 2 O 5 and theirs modifications. The occurrence of binodal and spinodal phase decomposition was observed by TEM. The phase separation inhomogeneities have drop-like character and with higher concentration shows a tendency for coalescence. The influence of the chemical composition, temperature and time on the phenomenon of phase separation in the investigated glasses has been defined. (author)

2,2′-Dimethyl-1,1′-[2,2-bis(bromomethylpropane-1,3-diyl]dibenzimidazole hemihydrate

Directory of Open Access Journals (Sweden)

Yong-Sheng Yan

2012-03-01

Full Text Available The title compound, C21H22Br2N4·0.5H2O, contains two benzimidazole groups which may provide two potential coordination nodes for the construction of metal–organic frameworks. The mean planes of the two imidazole groups are almost perpendicular, with a dihedral angle of 83.05 (2°, and adjacent molecules are linked into a one-dimensional chain by π–π stacking interactions between imidazole groups of different molecules [centroid-to-centroid distances of 3.834 (2 and 3.522 (2 Å].

Using H2O2 as oxidant in leaching of uranium ores. The new research on the reaction of H2O2 with Fe2+

International Nuclear Information System (INIS)

Gao Xizhen

1997-05-01

The new research on the reaction of H 2 O 2 with Fe 2+ has been studied. Through determining the electric potential, pH and O 2 release during the mutual titration between H 2 O 2 solution and FeSO 4 solution, deduced the chemical equations of H 2 O 2 (without free hydroxyl) oxidizing FeSO 4 and Fe 2 (SO 4 ) 3 oxidizing H 2 O 2 . The research results show that acid is a catalytic agent for decomposing H 2 O 2 to be O 2 and H 2 O besides iron ions. The maximum oxidizing potential is up to about 640 mV. While using H 2 O 2 as an oxidant in uranium heap leaching and in-situ leaching, controlling electric potential can be regarded as a method for adjusting the feeding speed of H 2 O 2 to keep the electric potential below 500 mV, thus the H 2 O 2 decomposition can be reduced. (13 refs., 3 tabs., 1 fig.)

36 CFR 2.2 - Wildlife protection.

Science.gov (United States)

2010-07-01

... 36 Parks, Forests, and Public Property 1 2010-07-01 2010-07-01 false Wildlife protection. 2.2... PROTECTION, PUBLIC USE AND RECREATION § 2.2 Wildlife protection. (a) The following are prohibited: (1) The taking of wildlife, except by authorized hunting and trapping activities conducted in accordance with...

Sensitivity Analysis for CO2 Retrieval using GOSAT-2 FTS-2 Simulator

Science.gov (United States)

Kamei, Akihide; Yoshida, Yukio; Dupuy, Eric; Yokota, Yasuhiro; Hiraki, Kaduo; Matsunaga, Tsuneo

2015-04-01

The Greenhouse Gases Observing Satellite (GOSAT), launched in 2009, is the world's first satellite dedicated to global greenhouse gases observation. GOSAT-2, the successor mission to GOSAT, is scheduled for launch in early 2018. The Fourier Transform Spectrometer-2 (FTS-2) is the primary sensor onboard GOSAT-2. It observes infrared light reflected and emitted from the Earth's surface and atmosphere. The FTS-2 obtains high resolution spectra using three bands in the near to short-wavelength infrared (SWIR) region and two bands in the thermal infrared (TIR) region. Column amounts and vertical profiles of carbon dioxide (CO2) and methane (CH4) are retrieved from the radiance spectra obtained with the SWIR and TIR bands, respectively. Further, compared to the FTS onboard the GOSAT, the FTS-2 has several improvements: 1) added spectral coverage in the SWIR region for carbon monoxide (CO) retrieval, 2) increased signal-to-noise ratio (SNR) for all bands, 3) extended range of along-track pointing angles for sunglint observations, 4) intelligent pointing to avoid cloud contamination. Since 2012, we have been developing a simulator software to simulate the spectral radiance data that will be acquired by the GOSAT-2 FTS-2. The purpose of the GOSAT-2 FTS-2 simulator is to analyze/optimize data with respect to the sensor specification, the parameters for Level 1 processing, and the improvement of the Level 2 algorithms. The GOSAT-2 FTS-2 simulator includes the six components: 1) overall control, 2) sensor carrying platform, 3) spectral radiance calculation, 4) Fourier Transform module, 5) Level 1B (L1B) processing, and 6) L1B data output. It has been installed on the GOSAT Research Computation Facility (GOSAT RCF), which is a high-performance and energy-efficient supercomputer. More realistic and faster simulations have been made possible by the improvement of the details of sensor characteristics, the sophistication of the data processing and algorithms, the addition of the

Magnetic structure and phase transitions of Co1-xMnxCl2.2H2O and Co1-xMnxCl2.2D2O

International Nuclear Information System (INIS)

Brueckel, T.; Lippert, M.; Kubo, H.; Zenmyo, K.; Mayer, H.M.; Pfeiffer, F.; Hohlwein, D.; Krimmel, A.

1995-01-01

We present neutron diffraction results of the magnetic structure, phase transitions and magnetic short-range order of Co 1-x Mn x Cl 2 .2H 2 O/D 2 O single crystals. For samples in an intermediate composition range, where a spin glass phase exists, we found the coexistence of spin glass and long-range antiferromagnetic order. ((orig.))

ESR of Ag2+ ions in S2F2 crystal

International Nuclear Information System (INIS)

Zaripov, M.M.; Ulanov, V.A.; Falin, M.L.

1989-01-01

Experimental data on investigation of bivalent silver ions in S 2 F 2 crystals are presented. Due to the investigation of the grown crystals it is determined that centres of univalent silver ore formed in SrF 2 during crystal growth. X-ray irradiation at room temperature results in the transition of these centres in bivalent staes. Investigation of temperature dependence of ESR spectra type has allowed to make the conclusion about the presence of Jahn-Teller dynamic effect. Analysis of experimental data allows to develop a model of the investigated paramagnetic complex in S 2 F 2 crystal where Ag 2* ion has coordination polyhedron in the form of eight F - ion cube distorted by C 3 3 axis

Thermal expansion of ThO2-2 wt% UO2 by HT-XRD

International Nuclear Information System (INIS)

Tyagi, A.K.; Mathews, M.D.

2000-01-01

The linear thermal expansion of polycrystalline ThO 2 -2 wt% UO 2 has been investigated from room temperature to 1473 K in flowing helium atmosphere using high temperature X-ray diffractometry. ThO 2 -2 wt% UO 2 shows a marginally higher linear thermal expansion as compared to pure ThO 2 . The average linear and volume thermal expansion coefficients of ThO 2 -2 wt% UO 2 are found to be α-bar a =9.74x10 -6 K -1 and α-bar v =29.52x10 -6 K -1 (298-1473 K). This study will be useful in designing the nuclear reactor fuel assembly based on ThO 2

Homoleptic Diphosphacyclobutadiene Complexes [M(η4-P2C2R2)2]x- (M=Fe, Co; x=0, 1)

NARCIS (Netherlands)

Wolf, Robert; Ehlers, A.W.; Khusniyarov, M.M.; Hartl, F.; de Bruin, B.; Long, G.J.; Grandjean, F.; Schappacher, F.M.; Pöttgen, R.; Slootweg, J.C.; Lutz, M.; Spek, A.L.; Lammertsma, K.

2011-01-01

The preparation and comprehensive characterization of a series of homoleptic sandwich complexes containing diphosphacyclobutadiene ligands are reported. Compounds [K([18]crown-6)ACHTUNGTRENUNG(thf)2][Fe(η4- P2C2tBu2)2] (K1), [K([18]crown-6)- ACHTUNGTRENUNG(thf)2][Co(h4-P2C2tBu2)2] (K2), and

Homoleptic Diphosphacyclobutadiene Complexes [M(η(4)-P2C2R2)(2]x- (M = Fe, Co; x=0, 1)

NARCIS (Netherlands)

Wolf, R.; Ehlers, A.W.; Khusniyarov, M.M.; Hartl, F.; de Bruin, B.; Long, G.J.; Grandjean, F.; Schappacher, F.M.; Pöttgen, R.; Slootweg, J.C.; Lutz, M.; Spek, A.L.; Lammertsma, K.

2010-01-01

The preparation and comprehensive characterization of a series of homoleptic sandwich complexes containing diphosphacyclobutadiene ligands are reported. Compounds [K([18]crown-6)(thf)(2)[Fe(η(4)-P(2)C(2)tBu(2))(2)] (K1), [K([18]crown-6)(thf)(2)][Co(η(4)-P(2)C(2)tBu(2))(2)] (K2), and

The 2s1/2 → 2p1/2 + one photon transition in hydrogen and hydrogenlike ions

International Nuclear Information System (INIS)

Kelsey, E.J.

1977-01-01

The 2s 1 / 2 → 2p 1 / 2 + one photon transition rate is calculated and discussed for hydrogen and hydrogenlike ions. It is noted that the induced transition rather than the spontaneous transition is of primary importance since it is the basis of many of the precision Lamb-shift measurements. The lack of a calculation of the transition rate other than a heuristic nonrelativistic derivation which requires a nontrivial assumption motivates the calculation presented here based on the external field approximation to quantum electrodynamics. It is found that the heuristic answer is correct in lowest order. In this derivation we see that the 2s 1 / 2 → 2p 1 / 2 + one photon transition gives an apparent contradiction to the often-stated remark that for the electric dipole matrix element there exist three equivalent representations, the ''length,'' ''velocity,'' and ''acceleration'' forms. The difficulties of an experimental determination of this transition rate using induced transitions in hydrogenlike ions are briefly noted as well as the somewhat different case of heavy muonic atoms where the spontaneous 2s 1 / 2 → 2p 1 / 2 + one photon transition has been observed

Structurally characterized 1,1,3,3-tetramethylguanidine solvated magnesium aryloxide complexes: [Mg(mu-OEt)(DBP)(H-TMG)]2, [Mg(mu-OBc)(DBP)(H-TMG)]2, [Mg(mu-TMBA)(DBP)(H-TMG)]2, [Mg(mu-DPP)(DBP)(H-TMG)]2, [Mg(BMP)2(H-TMG)2], [Mg(O-2,6-Ph2C6H3)2 (H-TMG)2].

Science.gov (United States)

Monegan, Jessie D; Bunge, Scott D

2009-04-06

The synthesis and structural characterization of several 1,1,3,3-tetramethylguanidine (H-TMG) solvated magnesium aryloxide complexes are reported. Bu(2)Mg was successfully reacted with H-TMG, HOC(6)H(3)(CMe(3))(2)-2,6 (H-DBP), and either ethanol, a carboxylic acid, or diphenyl phosphate in a 1:1 ratio to yield the corresponding [Mg(mu-L)(DBP)(H-TMG)](2) where L = OCH(2)CH(3) (OEt, 1), O(2)CC(CH(3))(3) (OBc, 2), O(2)C(C(6)H(2)-2,4,6-(CH(3))(3)) (TMBA, 3), or O(2)P(OC(6)H(5))(2) (DPP, 4). Bu(2)Mg was also reacted with two equivalents of H-TMG and HOC(6)H(3)(CMe(3))-2-(CH(3))-6 (BMP) or HO-2,6-Ph(2)C(6)H(3) to yield [Mg(BMP)(2)(H-TMG)(2)] (5) and [Mg(O-2,6-Ph(2)C(6)H(3))(2)(H-TMG)(2)] (6). Compounds 1-6 were characterized by single-crystal X-ray diffraction. Polymerization of l- and rac-lactide with 1 was found to generate polylactide (PLA). A discussion concerning the relevance of compounds 2 - 4 to the structure of Mg-activated phosphatase enzymes is also provided. The bulk powders for all complexes were found to be in agreement with the crystal structures based on elemental analyses, FT-IR spectroscopy, and (1)H, (13)C and (31)P NMR studies.

Fluorescence and afterglow of Ca2Sn2Al2O9:Mn2+

Science.gov (United States)

Takemoto, Minoru; Iseki, Takahiro

2018-03-01

By using a polymerized complex method, we synthesized manganese (Mn)-doped Ca2Sn2Al2O9, which exhibits yellow fluorescence and afterglow at room temperature when excited by UV radiation. The material emits a broad, featureless fluorescence band centered at 564 nm, which we attribute to the presence of Mn2+ ions. The afterglow decay is well fit by a power-law function, rather than an exponential function. In addition, thermoluminescence analyses demonstrate that two different types of electron traps form in this material. Based on experimental results, we conclude that the fluorescence and afterglow both result from thermally assisted tunneling, in which trapped electrons are thermally excited to higher-level traps and subsequently tunnel to recombination centers.

Collisional Removal of OH (X (sup 2)Pi, nu=7) by O2, N2, CO2, and N2O

Science.gov (United States)

Knutsen, Karen; Dyer, Mark J.; Copeland, Richard A.

1996-01-01

Collisional removal rate constants for the OH (X 2PI, nu = 7) radical are measured for the colliders O2, CO2, and N2O, and an upper limit is established for N2. OH(nu = 4) molecules, generated in a microwave discharge flow cell by the reaction of hydrogen atoms with ozone, are excited to v = 7 by the output of a pulsed infrared laser via direct vibrational overtone excitation. The temporal evolution of the P = 7 population is probed as a function of the collider gas partial pressure by a time-delayed pulsed ultraviolet laser. Fluorescence from the B 21 + state is detected in the visible spectral region.

Photo-Induced Spin State Switching In [Fe(bpp)2](NCS)2·2H2O

International Nuclear Information System (INIS)

Bhattacharjee, Ashis; Goodwin, Harry A.; Guetlich, Philipp

2010-01-01

We present the results of our investigation into the effect of irradiation of green light on the high spin low spin transition behavior of the mononuclear iron(II) compound [Fe(bpp) 2 ](NCS) 2 ·2H 2 O explored with the help of magnetic as well as Moessbauer spectroscopic studies. It has been found that the compound exhibits molecular bistability under irradiation of light due to LIESST effect.

Synthesis of the Novel 4,4?- and 6,6?- Dihydroxamic - 2,2?-Bipyridines and Improved Routes to 4,4?- and 6,6?- Substituted 2,2?-Bipyridines and Mono-N-Oxide-2,2?-Bipyridine

Directory of Open Access Journals (Sweden)

Donnici Claudio Luis

1998-01-01

Full Text Available The preparation of key precursors for many 2,2?-bipyridine derivatives such as 4,4?-dicarboxy- 2,2?-bipyridine (I, 6,6?-dicarboxy-2,2?-bipyridine- acid (II, 4,4?-dinitro-2,2?-bipyridine-N,N-dioxide (III, 6,6?-dicarbothioamide-2,2?-bipyridine (IV and mono-N-oxide-2,2?-bipyridine (VII through more efficient methods is described. The syntheses of the novel ligands 4,4?-dihydroxamic-2,2?-bipyridine (V and 6,6?-dihydroxamic-2,2?-bipyridine (VI are also reported.

Total scattering cross-sections for the systems nH2 + nH2, pH2 + pH2, nD2 + nD2, oD2 + oD2 and HD + HD for relative energies below ten milli-electron volts

International Nuclear Information System (INIS)

Johnson, D.L.

1979-01-01

Relative total scattering cross sections for nH 2 + nH 2 , pH 2 + pH 2 , nD 2 + nD 2 , oD 2 + oD 2 , and HD + HD were measured with inclined nozzle beams derived from nozzle sources and intersecting at 21 0 . Both nozzles could be varied in temperature from 4.2K to 300K to provide the velocity range for the cross sections. The use of a parahydrogen converter allowed the measurement of the pH 2 + pH 2 and oD 2 + oD 2 cross sections. Cross sections for the H 2 + H 2 were measured over a relative velocity range of 200 m/s to 1450 m/s. The nH 2 + nH 2 results show an undulation in the velocity range between 350 m/s and 400 m/s that corresponds to a l = 3 orbiting resonance. Analysis of the pH 2 + pH 2 cross section indicates a l = 4 orbiting resonance near 586 m/s. This resonance has a peak energy of 1.79 meV and a measured energy width of 1.05 meV, both which agree well with theoretical predictions. The D 2 + D 2 cross sections have been measured in the velocity range between 190 m/s and 1000 m/s. No orbiting resonances have been observed, but in the oD 2 + oD 2 cross section a deep minimum between the l = 4 and the l = 5 resonances at low velocities is clearly suggested. Initial measurements of the HD + HD cross section suggests the presence of the l = 4 orbiting resonance near a relative velocity of 300 m/s. The experimental results for each system were normalized to the total cross sections, which were convoluted to account for experimental velocity and angular dispersions. Three different potentials were considered, but a chi-square fit of the data indicates that the Schaefer and Meyer potential, which has been theoretically obtained from first principles, provides the best overall description of the hydrogen systems in the low collisional energy range

Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13}: A new telluro-phosphate with S=1/2 Heisenberg chain

Energy Technology Data Exchange (ETDEWEB)

Xia, Mingjun [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); Shen, Shipeng; Lu, Jun; Sun, Young [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Li, R.K., E-mail: rkli@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)

2015-10-15

A new telluro-phosphate compound Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13} with S=1/2 Heisenberg chain has been successfully synthesized by solid state reaction and grown by flux method. Single crystal X-ray diffraction reveals that Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13} crystallizes into a monoclinic space group C2/c and cell parameters of a=17.647(3) Å, b=7.255(2) Å, c=9.191(2) Å and β=100.16 (3)°. In the structure of Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13}, one dimensional [CuTePO{sub 7}]{sup 3−} chains are formed by tetrahedral PO{sub 4} and trigonal bi-pyramidal TeO{sub 4} joining square planar CuO{sub 4} groups. Those [CuTePO{sub 7}]{sup 3−} chains are inter-connected by sharing one oxygen atom from the TeO{sub 4} group to form two dimensional layers. Magnetic susceptibility and specific heat measurements confirm that the title compound is a model one dimensional Heisenberg antiferromagnetic chain system. - Graphical abstract: Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13}, containing (CuTePO{sub 7}){sup 3−} chains formed by PO{sub 4} and TeO{sub 4} joining CuO{sub 4} groups, shows typical 1D Heisenberg antiferromagnetic chain model behavior as confirmed by magnetic measurements. - Highlights: • New telluro-phosphate Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13} has been grown. • It features layered structure composed of [CuTePO{sub 7}]{sup 3−} chains and TeO{sub 4} groups. • It shows the Heisenberg antiferromagnetic chain behavior. • It is transparent in the range of 1000–2500 nm with a UV absorption edge of 393 nm.

Luminescently tagged 2,2'-bipyridine complex of FeII: synthesis and photophysical studies of 4-[N-(2-anthryl)carbamoyl]-4'-methyl-2,2'-bipyridine.

Science.gov (United States)

Zigler, David F; Elvington, Mark C; Heinecke, Julie; Brewer, Karen J

2006-08-21

The anthracene lumiphore was linked to the chelating ligand 2,2'-bipyridine, forming 4-[N-(2-anthryl)carbamoyl]-4'-methyl-2,2'-bipyridine (bpyAnth). Coupling through an amide linkage provides some electronic isolation of the anthracene lumiphore. Electrochemistry suggested little change of the anthracene oxidation whether free (1.35 V) linked to 2,2'-bipyridine as bpyAnth (1.30 V) or appended to Fe(II) (1.29 V). The bpyAnth ligand retained the structured luminescence characteristic of anthracene at 375, 400, 419, and 441 nm. This anthracene emission persists even when bpyAnth is complexed to an Fe(II) center. The complex [Fe(bpyAnth)3]2+ is emissive, in marked contrast to typical polyazine iron(II) complexes. This bpyAnth ligand serves as a luminescently tagged analogue of 2,2'-bipyridine, useful for coordination to a variety of metals.

Bis[2-(2H-benzotriazol-2-yl-4-methylphenolato]palladium(II

Directory of Open Access Journals (Sweden)

Chen-Yen Tsai

2009-06-01

Full Text Available In the title complex, [Pd(C13H10N3O2], the PdII atom is tetracoordinated by two N atoms and two O atoms from two bidentate 2-(2H-benzotriazol-2-yl-4-methylphenolate ligands, forming a square-planar environment. The asymmetric unit contains one half molecule in which the Pd atom lies on a centre of symmetry.

Reactions of [WI2(CO)(NCMe)(η2-RC2R)2] (R = Me, Ph) with pyridines and related ligands, X-ray crystal structure of [WI(CO)(bpy)(η2-MeC2Me)2][BPh4

International Nuclear Information System (INIS)

Baker, P.K.; Armstrong, E.M.; Drew, M.G.B.

1988-01-01

The reactions of the highly versatile bis(alkyne) compounds [WI 2 (CO)(NCMe)(η 2 -RC 2 R) 2 ] (R = Me, Ph) with pyridine and related ligands to give neutral and cationic alkyne complexes are reported. The x-ray structure of [WI 2 (CO)(bpy)(η 2 -MeC 2 Me) 2 ][BPh 4 ] was also measured and is reported. 10 references, 1 figure, 6 tables

Superconductivity in ThPd2Ge2

Science.gov (United States)

Domieracki, Krzysztof; Wiśniewski, Piotr; Wochowski, Konrad; Romanova, Tetiana; Hackemer, Alicja; Gorzelniak, Roman; Pikul, Adam; Kaczorowski, Dariusz

2018-05-01

Our on-going search for unconventional superconductors among the ThTE2Ge2 phases (TE is a d-electron transition metal) revealed that ThPd2Ge2, which crystallizes with a body-centered tetragonal ThCr2Si2-type structure, exhibits superconductivity at low temperatures. In this paper, we report on the electrical transport and thermodynamic properties of a polycrystalline sample of this new superconductor, extended down to 50 mK. The experimental data indicates weakly-coupled type-II superconductivity with Tc = 0.63(2) K and μ0Hc2(0) = 32(2) mT.

Synthesis, characterization and antifungal studies of metalloquinolone [Cd2(nal2(phen2(Cl2

Directory of Open Access Journals (Sweden)

A. Debnath

2014-12-01

Full Text Available A novel dinuclear, distorted octahedral complex of nalidixic acid (nal with Cd(II metal ion with the formula [Cd2(Nal2(Phen2(Cl2] has been synthesized in the presence of N-containing heterocyclic ligand, 1,10-phenanthroline (phen. The synthesized metal complex was characterized using CHN analysis, Fourier transformed infra-red, thermo gravimetric analysis, differential scanning chalorimetry, nuclear magnetic resonance, ultra violet-visible and single-crystal X-ray diffraction. The newly synthesized complex shows more pronounced antifungal activity compared with the parent quinolone against four fungi, namely Pythium aphanidermatum, Sclerotinia rolfsii, Rhizoctonia solani and Rhizoctonia bataticola.

2,2-Dimethyl-2,3-dihydro-1H-perimidine

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Sarah Maloney

2013-02-01

Full Text Available The title compound, C13H14N2, was obtained from reaction of diaminonaphthalene with acetone. In both independent molecules in the asymmetric unit, the tricyclic perimidine consists of a planar (r.m.s. deviations = 0.0125 and 0.0181 Å naphthalene ring system and an envelope conformation C4N2 ringwith the NCN group hinged with respect to the naphthalene backbone by 36.9 (2 and 41.3 (2° in the two independent molecules. The methyl substituents are arranged approximately axial and equatorial on the apical C atom. In the crystal, one of the N—H groups of one independent molecule is involved in classical N—H...N hydrogen bonding. Short intermolecular (C/N—H...π(arene interactions, near the short T-shaped limit, link molecules in the absence of strong acceptors.

Propane-1,3-diaminium–2-carboxypyridine-6-carboxylate–pyridine-2,6-dicarboxylic acid–water (1/2/2/8

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Hossein Aghabozorg

2008-01-01

Full Text Available The title proton-transfer compound, C3H12N22+·2C7H4NO4−·2C7H5NO4·8H2O or (pnH2(pydcH2.2(pydcH2·8H2O, was obtained by the reaction of pyridine-2,6-dicarboxylic acid (pydcH2 and propane-1,3-diamine (pn in aqueous solution. Both neutral and monoanionic forms of the diacid are observed in the crystal structure. The negative charge of two monoanions is balanced by the dicationic propane-1,3-diaminium species. In addition, considerable π–π stacking interactions between the aromatic rings of the (pydcH− and (pydcH2 fragments [with centroid–centroid distances of 3.5108 (11–3.5949 (11 Å] are observed. The most important feature of this crystal structure is the presence of a large number of O—H...O, O—H...N, N—H...O, N—H...N, C—H...O and C—H...N hydrogen bonds, with D...A ranging from 2.445 (2 to 3.485 (3 Å. These interactions as well as ion pairing and π–π stacking connect the various fragments into a supramolecular structure.

Molecular Architecture of Contactin-associated Protein-like 2 (CNTNAP2) and Its Interaction with Contactin 2 (CNTN2)*

Science.gov (United States)

Lu, Zhuoyang; Reddy, M. V. V. V. Sekhar; Liu, Jianfang; Kalichava, Ana; Liu, Jiankang; Zhang, Lei; Chen, Fang; Wang, Yun; Holthauzen, Luis Marcelo F.; White, Mark A.; Seshadrinathan, Suchithra; Zhong, Xiaoying; Ren, Gang; Rudenko, Gabby

2016-01-01

Contactin-associated protein-like 2 (CNTNAP2) is a large multidomain neuronal adhesion molecule implicated in a number of neurological disorders, including epilepsy, schizophrenia, autism spectrum disorder, intellectual disability, and language delay. We reveal here by electron microscopy that the architecture of CNTNAP2 is composed of a large, medium, and small lobe that flex with respect to each other. Using epitope labeling and fragments, we assign the F58C, L1, and L2 domains to the large lobe, the FBG and L3 domains to the middle lobe, and the L4 domain to the small lobe of the CNTNAP2 molecular envelope. Our data reveal that CNTNAP2 has a very different architecture compared with neurexin 1α, a fellow member of the neurexin superfamily and a prototype, suggesting that CNTNAP2 uses a different strategy to integrate into the synaptic protein network. We show that the ectodomains of CNTNAP2 and contactin 2 (CNTN2) bind directly and specifically, with low nanomolar affinity. We show further that mutations in CNTNAP2 implicated in autism spectrum disorder are not segregated but are distributed over the whole ectodomain. The molecular shape and dimensions of CNTNAP2 place constraints on how CNTNAP2 integrates in the cleft of axo-glial and neuronal contact sites and how it functions as an organizing and adhesive molecule. PMID:27621318

Diaquabis[2-(2-hydroxyethylpyridine-κ2N,O]cobalt(II dichloride

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Hocine Merazig

2013-08-01

Full Text Available In the title salt, [Co(C7H9NO2(H2O2]Cl2, the CoII cation, located on an inversion center, is N,O-chelated by two hydroxyethylpyridine ligands and coordinated by two water molecules in a distorted O4N2 octahedral geometry. In the crystal, the Cl− anions link with the complex cations via O—H...Cl hydrogen bonds, forming a three-dimensional supramolecular architecture. π–π stacking is observed between the pyridine rings of adjacent molecules [centroid–centroid distance = 3.5810 (11 Å].

Rosemary Extracts Upregulate Nrf2, Sestrin2, and MRP2 Protein Level in Human Hepatoma HepG2 Cells

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Xiao-pei Tong

2017-01-01

Full Text Available In the past few decades, the incidence of liver cancer has been rapidly rising across the world. Rosemary is known to possess antioxidant activity and is used as natural antioxidant food preservative. It is proposed to have anticancer activity in treating different tumor models. In this study, we try to explore the impact of rosemary extracts on upregulating the level of Nrf2 and Nrf2-regulatory proteins, Sestrin2 and MRP2 in HepG2 cells, and to speculate its potential mechanism. The anticancer activity of rosemary extract, including its polyphenolic diterpenes carnosic acid and carnosol, was evaluated to understand the potential effect on HepG2 cells. Rosemary extract, carnosic acid, and carnosol induced the expression of Sestrin2 and MRP2 associate with enhancement of Nrf2 protein level in HepG2 cells, in which carnosic acid showed most obvious effect. Although the activation pathway of Nrf2/ARE was not exactly assessed, it can be assumed that the enhancement of expression of Sestrin2 and MRP2 may result from upregulation of Nrf2.

An end-to-end coupled model ROMS-N 2 P 2 Z 2 D 2 -OSMOSE of ...

African Journals Online (AJOL)

An end-to-end coupled model ROMS-N 2 P 2 Z 2 D 2 -OSMOSE of the southern Benguela foodweb: parameterisation, calibration and pattern-oriented validation. ... We also highlight the capacity of this model for tracking indicators at various hierarchical levels. Keywords: individual-based model, model validation, ...

Ab initio study of isomerism of Li2AB2 molecules and Li2AB2+ ions with 16 valent electrons

International Nuclear Information System (INIS)

Charkin, O.P.; Klimenko, N.M.; MakKi, M.L.

2000-01-01

In the framework of MP2(6-31*//HF/6-31G + ZPE(HF/6-31G*) and MP4SDTQ/6-31G*//MP2/6-31G* + ZPE(MP2/6-31G*) approximations ab initio calculations of surfaces of potential energy of molecules of lithium salts of Li 2 AB 2 (Li 2 BeO 2 , L 2 MgO 2 , Li 2 BeS 2 , Li 2 MgS 2 , Li 2 CN 2 , Li 2 SiN 2 , Li 2 CP 2 ) type and ions of Li 2 AB 2 + (Li 2 BO 2 + , Li 2 AlO 2 + , Li 2 BS 2 + , Li 2 AlS 2 + , Li 2 N 3 + , Li 2 PN 2 + , Li 2 P 3 + ) type with 16 valent electrons are done. For oxide and nitride systems global minimum corresponds to symmetric linear structure D ∞h and for their sulfide and phosphorus analogues curved plane or unplane (C 2 ) structure with bond angle φ(LBA)=90-110 Deg are preferable. Equilibrium geometric parameters, relative energies and energies of isomer decomposition, frequencies and IR-intensities of normal vibrations are determined [ru

The cation-deficient Ruddlesden-Popper oxysulfide Y2Ti2O5S2 as a layered sulfide: topotactic potassium intercalation to form KY2Ti2O5S2.

Science.gov (United States)

Rutt, Oliver J; Hill, Timothy L; Gál, Zoltán A; Hayward, Michael A; Clarke, Simon J

2003-12-01

Potassium intercalation into the cation-deficient n = 2 Ruddlesden-Popper oxysulfide Y(2)Ti(2)O(5)S(2) to form KY(2)Ti(2)O(5)S(2) has been carried out by reaction of the oxysulfide with potassium vapor in sealed metal tubes at 400 degrees C, potassium naphthalide in THF at 50 degrees C, or potassium in liquid ammonia at temperatures as low as -78 degrees C. Insertion of potassium is topotactic, and although a site 12-coordinate by oxide ions is vacant in the perovskite-type oxide slabs of the structure, potassium is too large to enter this site via the 4-coordinate window, and instead enters the rock-salt-type sulfide layers of the structure which necessitates a 30% increase in the lattice parameter c normal to the layers. In contrast with one of the sodium intercalates of Y(2)Ti(2)O(5)S(2) (beta-NaY(2)Ti(2)O(5)S(2)) in which sodium occupies a tetrahedral site in the sulfide layers, potassium favors an 8-coordinate site which necessitates a relative translation of adjacent oxide slabs. KY(2)Ti(2)O(5)S(2) is tetragonal: P4/mmm, a = 3.71563(4) A, c = 14.8682(2) A (at 298 K), Z = 1. Although the resistivity (3.4(1) x 10(3) Omega cm) is larger than would be expected for a metal, temperature independent paramagnetism dominates the magnetic susceptibility, and the material is electronically very similar to the analogous sodium intercalate beta-NaY(2)Ti(2)O(5)S(2) which features reduced-titanium-containing oxide layers of very similar geometry and electron count.

Effect of titanium and calcium oxide additions on Zr2O2 polymorphism during Al2O3+Zr2O2 mixture fusion

International Nuclear Information System (INIS)

Gladkov, V.E.; Zhekhanova, N.B.; Fotiev, A.A.; Viktorov, V.V.; Ivashinnikov, V.T.; Zubov, A.S.

1985-01-01

The effect of titanium and calcium containing additions introduced into the Al 2 O 3 +ZrO 2 melt on the phase composition and temperature ranges of ZrO 2 polymorphous transformation in the material is investigated. It is shown that introducing sponge titanium into the 70Al 2 O 3 +30ZrO 2 prepared composition melt (mass. %) with its subsequent intensive cooling one can conserve upto room temperatures 50-70% of ZrO 2 metastable tetragonal modification and therefore reduce the volume changes causing metal cracking. Calcium oxide doping stabilizes the ZrO 2 cubic modification and reduces α-Al 2 O 3 content due to formation of aluminates

Layered P2-Na 2/3 Co 1/2 Ti 1/2 O 2 as a high-performance cathode material for sodium-ion batteries

Energy Technology Data Exchange (ETDEWEB)

Sabi, Noha; Doubaji, Siham; Hashimoto, Kazuki; Komaba, Shinichi; Amine, Khalil; Solhy, Abderrahim; Manoun, Bouchaib; Bilal, Essaid; Saadoune, Ismael

2017-02-01

Layered oxides are regarded as promising cathode materials for sodium-ion batteries. We present Na2/3Co1/2Ti1/2O2 as a potential new cathode material for sodium-ion batteries. The crystal features and morphology of the pristine powder were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM). The cathode material is evaluated in galvanostatic charge-discharge and galvanostatic intermittent titration tests, as well as ex-situ X-ray diffraction analysis. Synthesized by a high-temperature solid state reaction, Na2/3Co1/2Ti1/2O2 crystallizes in P2-type structure with P6(3)/mmc space group. The material presents reversible electrochemical behavior and delivers a specific discharge capacity of 100 mAh g(-1) when tested in Na half cells between 2.0 and 4.2 V (vs. Na+/Na), with capacity retention of 98% after 50 cycles. Furthermore, the electrochemical cycling of this titanium-containing material evidenced a reduction of the potential jumps recorded in the NaxCoO2 parent phase, revealing a positive impact of Ti substitution for Co. The ex-situ XRD measurements confirmed the reversibility and stability of the material. No structural changes were observed in the XRD patterns, and the P2-type structure was stable during the charge/discharge process between 2.0 and 4.2 V vs. Na+/Na. These outcomes will contribute to the progress of developing low cost electrode materials for sodium-ion batteries. (C) 2017 Elsevier B.V. All rights reserved.

Measurement of "2"2"6Ra and "2"2"8Ra in Brazilian and Israeli Phosphates

International Nuclear Information System (INIS)

Ferreira, W.; Canella Avelar, A.; Menezes, M.

2014-01-01

Since the 1970s, the IAEA recognizes that phosphoric acid presents an alternate source of uranium, but given the status of both phosphate and uranium markets the potential of recovering uranium from phosphoric acid still marginal. New technologies for the recovery of uranium from phosphoric acid, national and global interests and environment barriers could shape this market in the medium and long-term scenarios. On the other hand, the use of phosphates is the major source of phosphorus in agriculture and livestock. Beyond phosphorus and calcium, phosphate is also source of some hazardous elements, such: arsenic, cadmium, thorium and uranium, including a variety of radioisotopes as well. This radioactivity is sure to be released in the environment, contributing to the background. The risk is not recognized for some of the players in this market, mainly workers who apply phosphate fertilizers in the farmland, in some cases manipulating phosphates with their bare hands, and without any respiratory protection equipment (RPE) as well. This paper deals with the radioactivity from "2"2"6Ra and "2"2"8Ra in four phosphates often used in Brazilian agriculture. Three Brazilian and an Israeli phosphate were analysed and compared with international criteria. The specific activities of "2"2"6Ra (from the uranium decay series) and "2"2"8Ra (from the thorium decay series) were taken into consideration to ensure an adequate risk assessment. Specific activities were determined by high-resolution gamma spectroscopy with germanium detector and Genie® software from Canberra in the Centre of Nuclear Technology Development (CDTN/CNEN). The concentration of "2"2"6Ra was measured using the 186.2 keV energy peak, the concentration of "2"2"8Ra through "2"2"8Ac. The system was calibrated using a set of standard materials from IAEA. The measured samples were crushed and sieved to a grain (98% at least) size as small as 75 μm. Stable mass was achieved grinding, drying at 105°C and mixing

Vibrational spectroscopic and theoretical study of 3,5-dimethyl-1-thiocarboxamide pyrazole (L) and the complexes Co2L2Cl4, Cu2L2Cl4 and Cu2L2Br2

International Nuclear Information System (INIS)

Nemcsok, Denes; Kovacs, Attila; Szecsenyi, Katalin Meszaros; Leovac, Vukadin M.

2006-01-01

In the present paper we report a joint experimental and theoretical study of 3,5-dimethyl-1-thiocarboxamide pyrazole (L) and its complexes Co 2 L 2 Cl 4 , Cu 2 L 2 Cl 4 and Cu 2 L 2 Br 2 . DFT computations were used to model the structural and bonding properties of the title compounds as well as to derive a reliable force field for the normal coordinate analysis of L. The computations indicated the importance of hydrogen bonding interactions in stabilising the global minimum structures on the potential energy surfaces. In contrast to the S-bridged binuclear Cu 2 L 2 Br 2 complex found in the crystal, our computations predicted the formation of (CuLBr) 2 dimers in the isolated state stabilized by very strong (53 kJ/mol) N-H...Br hydrogen bonding interactions. On the basis of FT-IR and FT-Raman experiments and the DFT-derived scaled quantum mechanical force field we carried out a complete normal coordinate analysis of L. The FT-IR spectra of the three complexes were interpreted using the present assignment of L, literature data and computed results

Unusual electronic features and reactivity of the dipyridylazaallyl ligand: characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2.

Science.gov (United States)

Frazier, Brenda A; Wolczanski, Peter T; Lobkovsky, Emil B; Cundari, Thomas R

2009-03-18

Application of the dipyridylazaallyl ligand (2-py)CHNCH(2-py) (smif) to a series of first-row transition metals afforded (smif)(2)M(n) [n = 0, M = Fe (1), Co (2), Ni (3); n = +1, M = Co (2+)] and {(TMS)(2)NFe}(2)(smif)(2) (4(2)) via metathetical procedures. The Mossbauer spectrum of 1 (S = 0) and TDDFT calculations, including a UV-vis spectral simulation, reveal it to be a covalent, strong-field system with Delta(o) estimated as approximately 18,000 cm(-1) and B approximately 470 cm(-1). (smif)(2)Co (2) has S = 1/2 according to SQUID data at 10 K. DFT calculations suggest that the odd electron is localized in a smif pi* orbital, i.e., smif is redox-active. EPR-silent (smif)(2)Ni (3) has S = 1 (SQUID), and calculations show that the unpaired spins reside in the d(z(2)) and d(x(2))(-y(2)) orbitals. X-ray structural parameters suggest that low-spin d(6) 1 and 2+ are relatively symmetric D(2d) species, but 2 and 3 manifest a distortion in which one smif is canted in the plane perpendicular to the other. (smif)FeN(TMS)(2) (4) is principally monomeric in solution, but reversibly dimerizes (K(eq) approximately 10(-4) M(-1)) via C-C bond formation in the azaallyl backbone to crystallize as {(TMS)(2)NFe}(2)(smif)(2) (4(2)). The azaallyl compounds possess extraordinary UV-vis absorptivities (epsilon approximately 18,000-52,000) at 580 +/- 15 nm and 406(25) nm that have been identified as intraligand bands with C(nb) --> smif pi* character.

Synthesis of the (N2)3- radical from Y2+ and its protonolysis reactivity to form (N2H2)2- via the Y[N(SiMe3)2]3/KC8 reduction system.

Science.gov (United States)

Fang, Ming; Lee, David S; Ziller, Joseph W; Doedens, Robert J; Bates, Jefferson E; Furche, Filipp; Evans, William J

2011-03-23

Examination of the Y[N(SiMe(3))(2)](3)/KC(8) reduction system that allowed isolation of the (N(2))(3-) radical has led to the first evidence of Y(2+) in solution. The deep-blue solutions obtained from Y[N(SiMe(3))(2)](3) and KC(8) in THF at -35 °C under argon have EPR spectra containing a doublet at g(iso) = 1.976 with a 110 G hyperfine coupling constant. The solutions react with N(2) to generate (N(2))(2-) and (N(2))(3-) complexes {[(Me(3)Si)(2)N](2)(THF)Y}(2)(μ-η(2):η(2)-N(2)) (1) and {[(Me(3)Si)(2)N](2)(THF)Y}(2)(μ-η(2):η(2)-N(2))[K(THF)(6)] (2), respectively, and demonstrate that the Y[N(SiMe(3))(2)](3)/KC(8) reaction can proceed through an Y(2+) intermediate. The reactivity of (N(2))(3-) radical with proton sources was probed for the first time for comparison with the (N(2))(2-) and (N(2))(4-) chemistry. Complex 2 reacts with [Et(3)NH][BPh(4)] to form {[(Me(3)Si)(2)N](2)(THF)Y}(2)(μ-N(2)H(2)), the first lanthanide (N(2)H(2))(2-) complex derived from dinitrogen, as well as 1 as a byproduct, consistent with radical disproportionation reactivity.

Isotopic effect in the hydration reactions of 2, 2, 2 - trichloro - 1 - arylethanones

International Nuclear Information System (INIS)

Marconi, D.O.M.; Zucco, C.; Tanaka, A.S.; Nome, F.

1985-01-01

The equilibrium constants and rate constants for hydration and de-hydration of 2, 2, 2 - trichloro - 1 - arylethanones in tetrahydrofurane (THF) / H 2 O - D 2 O e THF/H 2 O using the proton inventory technique involved in the transition state are studied. (M.J.C.) [pt

Modulating magnetic characteristics of Pt embedded graphene by gas adsorption (N2, O2, NO2, SO2)

International Nuclear Information System (INIS)

Lee, Youngbin; Lee, Sangho; Hwang, Yubin; Chung, Yong-Chae

2014-01-01

The effect of gas adsorption on the change in magnetic properties of platinum doped graphene (Pt-graphene) system was investigated using first-principles density-functional theory (DFT). Four chemisorbed gas molecules (N 2 , O 2 , NO 2 , SO 2 ) on Pt-graphene each induced a different type of magnetic properties. For N 2 adsorption, there was no spin polarization. However, for the other cases, magnetic properties were altered by occurring spin polarization. O 2 adsorption led to local polarization on the gas molecule, and two types of complete polarization were introduced on Pt-graphene by NO 2 and SO 2 adsorption. Also, in the latter two cases, an interesting difference was found in the spin direction of gas and Pt-graphene. NO 2 adsorption induced the same spin direction on the adsorbate and substrate, while SO 2 adsorption introduced the opposite spin directions. Thus, these differences in magnetic properties of the Pt-graphene according to the type of adsorbed gas molecules are expected to play a vital role in application as gas sensor or spintronic devices.

Diels-Alder Synthesis of endo-cis-N-phenylbicyclo[2.2.2]oct-5-en-2,3-dicarboximide

Science.gov (United States)

Baar, Marsha R.; Wustholz, Kristin

2005-01-01

A study investigated the Diels-Alder synthesis of endo-cis-N-phenylbicyclo [2.2.2]oct-5-en-2,3-dicarboximide. The amount of time taken by a reaction between the 1,3-cyclohexadiene and N-phenylmaleimide at room temperature and also whether the desired cycloadduct would precipitate directly from the reaction mixture was examined.

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.

2,2'-(Carbono-thio-yldisulfanedi-yl)bis-(2-methyl-propanoic acid).

Science.gov (United States)

Moreno-Fuquen, Rodolfo; Grande, Carlos; Advincula, Rigoberto C; Tenorio, Juan C; Ellena, Javier

2013-05-01

The mol-ecular structure of the title compound, C9H14O4S3, exhibits intra-molecular C-H⋯S hydrogen bonds. In the crystal, pairs of O-H⋯O hydrogen bonds lead to the formation of centrosymmetric dimers, which are in turn connected by weak C-H⋯O inter-actions. The combination of these inter-actions generates edge-fused R 2 (2)(8) and R 2 (2)(20) rings running along [211].

Two complexes of Pt(IV) and Au(III) with 2,2'-dipyridylamine and 2,2'-dipyridylaminide ligands.

Science.gov (United States)

Chernyshev, Alexander N; Kukushkin, Vadim Yu; Haukka, Matti

2014-12-01

Two noble metal complexes involving ancillary chloride ligands and chelating 2,2'-bipyridylamine (Hdpa) or its deprotonated derivative (dpa), namely [bis(pyridin-2-yl-κN)amine]tetrachloridoplatinum(IV), [PtCl4(C10H9N3)], and [bis(pyridin-2-yl-κN)aminido]dichloridogold(III), [AuCl2(C10H8N3)], are presented and structurally characterized. The metal atom in the former has a slightly distorted octahedral coordination environment, formed by four chloride ligands and two pyridyl N atoms of Hdpa, while the metal atom in the latter has a slightly distorted square-planar coordination environment, formed by two chloride ligands and two pyridyl N atoms of dpa. The difference in conjugation between the pyridine rings in normal and deprotonated 2,2'-dipyridylamine is discussed on the basis of the structural features of these complexes. The influence of weak interactions on the supramolecular structures of the complexes, providing one-dimensional chains of [PtCl4(C10H9N3)] and dimers of [AuCl2(C10H8N3)], are discussed.

THE THERMODYNAMIC PROPERTIES OF MELTS OF DOUBLE SYSTEM MgO – Al2O3, MgO – SiO2, MgO – CaF2, Al2O3 – SiO2, Al2O3 – CaF2, SiO2 – CaF2

Directory of Open Access Journals (Sweden)

В. Судавцова

2012-04-01

Full Text Available Methodology of prognostication of thermodynamics properties of melts is presented from the coordinatesof liquidus of diagram of the state in area of equilibria a hard component is solution, on which energies ofmixing of Gibbs are expected in the double border systems of MgO – Al2O3, MgO – SiO2, MgO – CaF2,Al2O3 – SiO2, Al2O3 - CaF2, SiO2 - CaF2. For the areas of equilibrium there is quasibinary connection(MgAl2O4, Mg2SiO4, Al6Si2O13 – a grout at calculations was used equalization of Hauffe-Wagner. Theobtained data comport with literary

2-Aminopyridinium 2,4-dinitrophenolate

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S. Reena Devi

2016-09-01

Full Text Available The asymmetric unit of the title organic salt, C5H7N2+·C6H3N2O5−, comprises two 2-aminopyridinium cations and two 2,4-dinitrophenolate anions. The cations are protonated at the pyridine N atoms, while the anions are deprotonated at hydroxyl O atoms. In the crystal, bifurcated N—H...O hydrogen bonds generate two R12(6, two R21(6, and one R21(4 ring motifs. Adjacent anions and cations are linked by N—H...O hydrogen bonds into infinite chains along [110]. Weak C—H...O contacts and π–π interactions further link the components, forming a complex three-dimensional supramolecular network.

Substituted 2,2′-bipyridines by nickel-catalysis: 4,4′-di-tert-butyl-2,2′-bipyridine

OpenAIRE

Buonomo, Joseph A.; Everson, Daniel A.; Weix, Daniel J.

2013-01-01

A simple, ligand-free synthesis of the important bipyridyl ligand 4,4′-di-tert-butyl-2,2′-bipyridine is presented. 5,5′-bis(trifluoromethyl)-2,2′-bipyridine is also synthesized by the same protocol. The syntheses efficiently couple the parent 2-chlorpyridies by a nickel-catalyzed dimerization with manganese powder as the terminal reductant.

Temperature dependent luminescence and energy transfer properties of Na2SrMg(PO4)2:Eu2+, Mn2+ phosphors.

Science.gov (United States)

Geng, Dongling; Shang, Mengmeng; Zhang, Yang; Lian, Hongzhou; Lin, Jun

2013-11-21

Eu(2+) singly and Eu(2+)/Mn(2+) co-doped Na2SrMg(PO4)2 (NSMP) phosphors have been prepared via a high-temperature solid-state reaction process. Upon UV excitation of 260-360 nm, the NSMP:xEu(2+) phosphors exhibit a violet band located at 399 nm and a blue band centered at 445 nm, which originate from Eu(2+) ions occupying two different crystallographic sites: Eu(2+)(I) and Eu(2+)(II), respectively. Excitation wavelengths longer than 380 nm can selectively excite Eu(2+)(II) to emit blue light. Energy transfer processes in the Eu(2+)(I)-Eu(2+)(II) and Eu(2+)-Mn(2+) pairs have been observed and investigated by luminescence spectra and decay curves. The emission color of as-prepared samples can be tuned by changing the relative concentrations of Eu(2+) and Mn(2+) ions and adjusting the excitation wavelength. Under UV excitation of 323 nm, the absolute quantum yield of NSMP:0.005Eu(2+) is 91%, which is higher than most of the other Eu(2+)-doped phosphors reported previously. The temperature dependent luminescence properties and decay curves (4.3-450 K) of NSMP:Eu(2+) and NSMP:Eu(2+), Mn(2+) phosphors have been studied in detail. Thermal quenching of Eu(2+) has been observed while the emission band of Mn(2+) shows a blue-shift and an abnormal increase of intensity with increasing temperature. The unusual thermal quenching behavior indicates that the NSMP compound can serve as a good lattice host for Mn(2+) ions which can be used as a red-emitting phosphor. Additionally, the lifetimes for Eu(2+)(I) and Eu(2+)(II) increase with increasing temperatures.

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.

Synthesis, characterization, DNA-binding, and DNA-photocleavage properties of [Co(bpy)2(7-NO2-dppz)]3+, [Co(dmb)2(7-NO2-dppz)]3+, and [Co(phen)2(7-NO2-dppz)]3+ complexes: (7-nitro-dppz = 7-nitro dipyrido[3,2-a:2'-3'-c]phenazine; bpy = 2,2'-bipyridine; dmb = 4,4'-dimethyl-2,2'-bipyridine; phen = 1,10-phenanthroline) and their toxicity on different microorganisms.

Science.gov (United States)

Reddy, Kotha Laxma; Reddy, Y Harish Kumar; Kumar, K Ashwini; Vidhisha, S; Satyanarayana, S

2009-03-01

The polypyridyl ligand 7-Nitro dipyrido[3,2-a:2'-3'-c]phenazine (7-Nitro-dppz) and its complexes [Co(bpy)(2)(7-NO(2)-dppz)](3+)(1) (bpy = 2,2'-bipyridine), [Co(dmb)(2)(7-NO(2)-dppz)](3+)(2), (dmb = 4,4'-dimethyl-2,2'-bipyridine), and [Co(phen)(2)(7-NO(2)-dppz)](3+)(3) (phen = 1,10-phenanthroline) were synthesized and characterized by UV/VIS, IR, elemental analysis, (1)H and (13)C-NMR, and mass spectra. The binding properties of the three complexes to CT-DNA were investigated by different spectroscopic methods and viscosity measurements and DNA cleavage assay. The experimental results suggest that these complexes bind to CT-DNA through an intercalative mode. Also, the three complexes promote the photocleavage of plasmid pBR-322 DNA under irradiation. Toxicological effects of the selected complexes were estimated with different microorganisms.

Novel elastic, lattice dynamics and thermodynamic properties of metallic single-layer transition metal phosphides: 2H-M 2P (Mo2P, W2P, Nb2P and Ta2P)

Science.gov (United States)

Yin, Jiuren; Wu, Bozhao; Wang, Yanggang; Li, Zhimi; Yao, Yuanpeng; Jiang, Yong; Ding, Yanhuai; Xu, Fu; Zhang, Ping

2018-04-01

Recently, there has been a surge of interest in the research of two-dimensional (2D) phosphides due to their unique physical properties and wide applications. Transition metal phosphides 2H-M 2Ps (Mo2P, W2P, Nb2P and Ta2P) show considerable catalytic activity and energy storage potential. However, the electronic structure and mechanical properties of 2D 2H-M 2Ps are still unrevealed. Here, first-principles calculations are employed to investigate the lattice dynamics, elasticity and thermodynamic properties of 2H-M 2Ps. Results show that M 2Ps with lower stiffness exhibit remarkable lateral deformation under unidirectional loads. Due to the largest average Grüneisen parameter, single-layer Nb2P has the strongest anharmonic vibrations, resulting in the highest thermal expansion coefficient. The lattice thermal conductivities of Ta2P, W2P and Nb2P contradict classical theory, which would predict a smaller thermal conductivity due to the much heavier atom mass. Moreover, the calculations also demonstrate that the thermal conductivity of Ta2P is the highest as well as the lowest thermal expansion, owing to its weak anharmonic phonon scattering and the lowest average Grüneisen parameter. The insight provided by this study may be useful for future experimental and theoretical studies concerning 2D transition metal phosphide materials.

Electron impact excitation-autoionisation of the (2s2)1S, (2p2)1D and (2s2p)1P autoionising states of helium

International Nuclear Information System (INIS)

Samardzic, O.; Hurn, J.A.; Weigold, E.; Brunger, M.J.

1994-01-01

The electron impact excitation of the (2s 2 ) 1 S, (2p 2 ) 1 D and (2s2p) 1 P autoionising states of helium and their subsequent radiationless decay was studied by observation of the ejected electrons. The present work was carried out at an incident energy of 94.6 eV and for ejected electron scattering angles in the range 25-135 deg C. The lineshapes observed in the present ejected electron spectra are analysed using the Shore-Balashov parametrisation. As part of the analysis procedure, numerically rigorous confidence limits were determined for the derived parameters. No previous experimental or theoretical work has been undertaken at the incident energy of the present investigation but, where possible, the resulting parameters are qualitatively compared against the 80 eV results of other experiments and theory. 37 refs., 4 figs

Magnetic Properties of Porous Metal-Organic Frameworks: Ni2(BODC)2(TED) and Ni2(BDC)2(TED)

Science.gov (United States)

Hamida, Youcef; Danilovic, Dusan; Lin, Chyan; Yuen, Tan; Li, Kunhao; Padmanabhan, Moothetty; Li, Jing

2010-03-01

Results of χ(T), M(H), and heat capacity C(T) measurements on two Ni dimer based porous materials Ni2(BODC)2(TED) and Ni2(BDC)2(TED) are reported. These materials form a tetragonal crystal structure of space group P4/ncc with a=b = 14.9 å and c = 19.4 å and Ni-Ni separation of 2.61å within the dimer. Magnetic data of Ni2(BODC)2(TED) revealed a ferromagnetic-like transition at about 17 K with θ = 8 K, and a coercivity field of 1700 G was observed in the hysteresis curve. Though isostructural to Ni2(BODC)2(TED), χ(T) and M(H) results of Ni2(BDC)2(TED) showed an antiferromagnetic transition at 10 K with θ = - 132 K, and no hysteresis was observed. Although specific heat data C(T) showed no clear transition in both compounds, nonlinear behavior is clearly seen in C/T vs. T plots, and a fit to the electron and phonon contributions to C(T) gives a large heavy-fermion-like γ in both cases. A model for the magnetic interactions is proposed and a comparison to the Cu and Co analogues is also made.

Full article: The Reaction between MoO3 and Molten K2S2O7 forming K2MoO2(SO4)2

DEFF Research Database (Denmark)

Nørbygaard, Thomas; Berg, Rolf W.; Nielsen, Kurt

1998-01-01

.4540(4), c = 8.8874(3) Å, beta = 112.194(1)o, wR2 = 0.0897 for 3491 independent reflections. The compound, K2MoO2(SO4)2, contains (Mo02)2+ core ions in distorted octahedral coordination, with two short (ca. 1.69 Å) terminal bonds in cis-configuration (the O-Mo-O angle is 103.1(2)o), and with two long (ca. 2...

2-(2-Chlorophenyl-2,3-dihydroquinazolin-4(1H-one

Directory of Open Access Journals (Sweden)

Ming-Jian Li

2009-09-01

Full Text Available The title compound, C14H11ClN2O, was synthesized by the reaction of 2-chlorobenzaldehyde and 2-aminobenzamide in an ionic liquid. The pyrimidine ring adopts a skew-boat conformation and the two benzene rings make a dihedral angle of 87.1 (1°. In the crystal, N—H...O and C—H...N hydrogen bonding links the molecules along b.

TOUGH2 User's Guide Version 2

International Nuclear Information System (INIS)

Pruess, K.; Oldenburg, C.M.; Moridis, G.J.

1999-01-01

TOUGH2 is a numerical simulator for nonisothermal flows of multicomponent, multiphase fluids in one, two, and three-dimensional porous and fractured media. The chief applications for which TOUGH2 is designed are in geothermal reservoir engineering, nuclear waste disposal, environmental assessment and remediation, and unsaturated and saturated zone hydrology. TOUGH2 was first released to the public in 1991; the 1991 code was updated in 1994 when a set of preconditioned conjugate gradient solvers was added to allow a more efficient solution of large problems. The current Version 2.0 features several new fluid property modules and offers enhanced process modeling capabilities, such as coupled reservoir-wellbore flow, precipitation and dissolution effects, and multiphase diffusion. Numerous improvements in previously released modules have been made and new user features have been added, such as enhanced linear equation solvers, and writing of graphics files. The T2VOC module for three-phase flows of water, air and a volatile organic chemical (VOC), and the T2DM module for hydrodynamic dispersion in 2-D flow systems have been integrated into the overall structure of the code and are included in the Version 2.0 package. Data inputs are upwardly compatible with the previous version. Coding changes were generally kept to a minimum, and were only made as needed to achieve the additional functionalities desired. TOUGH2 is written in standard FORTRAN77 and can be run on any platform, such as workstations, PCs, Macintosh, mainframe and supercomputers, for which appropriate FORTRAN compilers are available. This report is a self-contained guide to application of TOUGH2 to subsurface flow problems. It gives a technical description of the TOUGH2 code, including a discussion of the physical processes modeled, and the mathematical and numerical methods used. Illustrative sample problems are presented along with detailed instructions for preparing input data

Substituted 2,2′-bipyridines by nickel-catalysis: 4,4′-di-tert-butyl-2,2′-bipyridine

Science.gov (United States)

Buonomo, Joseph A.; Everson, Daniel A.; Weix, Daniel J.

2014-01-01

A simple, ligand-free synthesis of the important bipyridyl ligand 4,4′-di-tert-butyl-2,2′-bipyridine is presented. 5,5′-bis(trifluoromethyl)-2,2′-bipyridine is also synthesized by the same protocol. The syntheses efficiently couple the parent 2-chlorpyridies by a nickel-catalyzed dimerization with manganese powder as the terminal reductant. PMID:25221358

Investigation of the fluorescence quenching of 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) by certain substituted uracils

Energy Technology Data Exchange (ETDEWEB)

Anbazhagan, V. [School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamil Nadu (India); Renganathan, R. [School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamil Nadu (India)], E-mail: rrengas@yahoo.com

2009-04-15

The fluorescence quenching of 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) by a series of uracils has been studied in water and acetonitrile solvents using steady-state and time-resolved fluorescence techniques. The steady-state fluorescence quenching technique has been performed in three different pHs (i.e. 4, 8 and 12). The bimolecular quenching rate constant (k{sub q}) increases with increase in pH of uracils. In acidic pH, a pure hydrogen atom abstraction is proposed as the quenching mechanism. This is supported by a pronounced solvent deuterium isotope effect. Electron transfer from the anionic form of uracil to the excited state of DBO is proposed as a mechanism for quenching in basic pH on the basis of highly exergonic thermodynamics obtained from the Rehm-Weller equation. The variation of k{sub q} is explained on the basis of the electronic effect of substitution in uracils as well.

Investigation of the fluorescence quenching of 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) by certain substituted uracils

International Nuclear Information System (INIS)

Anbazhagan, V.; Renganathan, R.

2009-01-01

The fluorescence quenching of 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) by a series of uracils has been studied in water and acetonitrile solvents using steady-state and time-resolved fluorescence techniques. The steady-state fluorescence quenching technique has been performed in three different pHs (i.e. 4, 8 and 12). The bimolecular quenching rate constant (k q ) increases with increase in pH of uracils. In acidic pH, a pure hydrogen atom abstraction is proposed as the quenching mechanism. This is supported by a pronounced solvent deuterium isotope effect. Electron transfer from the anionic form of uracil to the excited state of DBO is proposed as a mechanism for quenching in basic pH on the basis of highly exergonic thermodynamics obtained from the Rehm-Weller equation. The variation of k q is explained on the basis of the electronic effect of substitution in uracils as well

Disappearance of superconductivity in the solid solution between (Ca4Al2O6)(Fe2As2) and (Ca4Al2O6)(Fe2P2) superconductors.

Science.gov (United States)

Shirage, Parasharam M; Kihou, Kunihiro; Lee, Chul-Ho; Takeshita, Nao; Eisaki, Hiroshi; Iyo, Akira

2012-09-19

The effect of alloying the two perovskite-type iron-based superconductors (Ca(4)Al(2)O(6))(Fe(2)As(2)) and (Ca(4)Al(2)O(6))(Fe(2)P(2)) was examined. While the two stoichiometric compounds possess relatively high T(c)'s of 28 and 17 K, respectively, their solid solutions of the form (Ca(4)Al(2)O(6))(Fe(2)(As(1-x)P(x))(2)) do not show superconductivity over a wide range from x = 0.50 to 0.95. The resultant phase diagram is thus completely different from those of other typical iron-based superconductors such as BaFe(2)(As,P)(2) and LaFe(As,P)O, in which superconductivity shows up when P is substituted for As in the non-superconducting "parent" compounds. Notably, the solid solutions in the non-superconducting range exhibit resistivity anomalies at temperatures of 50-100 K. The behavior is reminiscent of the resistivity kink commonly observed in various non-superconducting parent compounds that signals the onset of antiferromagnetic/orthorhombic long-range order. The similarity suggests that the suppression of the superconductivity in the present case also has a magnetic and/or structural origin.

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

A model for radiolysis of water and aqueous solutions of H2, H2O2 and O2

International Nuclear Information System (INIS)

Ershov, B.G.; Gordeev, A.V.

2008-01-01

Kinetic model for the radiolysis of pure water describing the formation of H 2 , H 2 O 2 and O 2 and the radiation chemical transformations of aqueous solutions containing these compounds over a broad range of concentrations, pH, absorbed doses and dose rates is proposed and substantiated. The model includes a set of chemical reactions with optimized rate constants and the radiation chemical yields of radiolysis products. The model applicability to the description of the whole set of data on the radiation chemical transformations of water and aqueous solutions of H 2 , H 2 O 2 and O 2 is demonstrated

Phase formation in the systems ZrO2-H2SO4-Na2SO4 (NaCl)-H2O

International Nuclear Information System (INIS)

Sozinova, Yu.P.; Motov, D.L.; Rys'kina, M.P.

1988-01-01

Formation of solid phases in the systems ZrO 2 - H 2 SO 4 - Na 2 SO 4 (NaCl) - H 2 O at 25 and 75 deg C is studied. Three basic Na 2 Zr(OH) 2 (SO 4 ) 2 x (0.2 - 0.4)H 2 O, NaZrOH(SO 4 ) 2 x H 2 O, NaZrO 0.5 (OH) 2 SO 4 x 2H 2 O and three normal sodium sulfatozirconates Na 2 Zr(SO 4 ) 3 x 3H 2 O, Na 4 Zr(SO 4 ) 4 x 3H 2 O, Na 6 Zr(SO 4 ) 5 x 4H 2 O have been isolated, their solubility and crystal optical properties are determined

Photoproduction of I2, Br2, and Cl2 on n-semiconducting powder

Science.gov (United States)

Reichman, B.; Byvik, C. E.

1981-01-01

The photosynthetic production of Br2 and Cl2 and the photocatalytic production of I2 from aqueous solutions of the respective halide ions in the presence of platinized semiconducting n-TiO2 powder are reported. Reactions were produced in 2-3 M oxygen-saturated aqueous solutions of KI, KBr or NaCl containing Pt-TiO2 powder which were irradiated by a high-pressure mercury lamp at a power of 400 mW/sq cm. Halogens are found to be produced in greater quantities when platinized TiO2 powders are used rather than pure TiO2, and rates of halogen production are observed to increase from Cl2 to Br2 to I2. The presence of the synthetic reactions producing Br2 and Cl2 with a net influx of energy indicates that an effective separation of the photoproduced electron-hole pair occurs in the semiconductor. Quantum efficiencies of the reaction, which increase with decreasing solution pH, are found to be as high as 30%, implying a solar-to-chemical energy conversion efficiency between 0.03% and 3% for the case of chlorine production. It is concluded that the photoproduction of halogens may be of practical value if product halogens are efficiently removed from the reaction cell.

2-[2-Benzoyl-3,3-bis(methylsulfanylprop-2-enylidene]malononitrile

Directory of Open Access Journals (Sweden)

Joseph Nirmala

2009-08-01

Full Text Available The title compound, C15H12N2OS2, is an example of a push–pull butadiene in which the electron-releasing methylsulfanyl groups and electron-withdrawing nitrile groups on either end of the butadiene chain enhance the conjugation in the system. Short intramolecular C—H...S interactions are observed. In the crystal structure, an O...C short contact of 2.917 (3 Å is observed.

Experimental and theoretical study of pure and doped crystals: Gd2O2S, Gd2O2S:Eu3+ and Gd2O2S:Tb3+

Science.gov (United States)

Wang, Fei; Chen, Xiumin; Liu, Dachun; Yang, Bin; Dai, Yongnian

2012-08-01

Quantum chemistry and experimental method were used to study on pure and doped Gd2O2S crystals in this paper. The band structure and DOS diagrams of pure and doped Gd2O2S crystals which calculated by using DFT (Density Functional Theory) method were illustrated to explain the luminescent properties of impurities in crystals. The calculations of the crystal structure were finished by using the program of CASTEP (Cambridge Sequential Total Energy Package). The samples showed the characteristic emissions of Tb3+ ions with 5D4-7FJ transitions and Eu3+ ions with 5D0-7FJ transitions which emit pure green luminescence and red luminescence respectively. The experimental excitation spectra of Tb3+ and Eu3+ doped Gd2O2S are in agreement of the DOS diagrams over the explored energy range, which has allowed a better understanding of different luminescence mechanisms of Tb3+ and Eu3+ in Gd2O2S crystals.

1,2-Bis(2-methoxy-6-formylphenoxyethane

Directory of Open Access Journals (Sweden)

Hongqi Li

2011-02-01

Full Text Available In the title compound [systematic name: 3,3′-dimethoxy-2,2′-(ethane-1,2-diyldioxydibenzaldehyde], C18H18O6, prepared from 1,2-dibromoethane and ortho-vanillin in the presence of sodium carbonate, the two vanillin units are linked via a CH2–CH2 bridge. The two benzene rings are inclined at a dihedral angle of 41.6 (5°.

EFFECT OF THE REDUCTION TEMPERATURE INTO CATALYTIC ACTIVITY OF Ni SUPPORTED BY TiO2, AL2O2 AND TiO2/AL2O3 FOR CONVERSION CO2 INTO METHANE

Directory of Open Access Journals (Sweden)

Hery Haerudin

2010-06-01

Full Text Available Nickel catalysts, containing 6% (w/w of nickel, have been prepared using TiO2, Al2O3 and mixture of TiO2-Al2O3 (1:9. The catalysts were used for CO2 conversion into methane. The characteristics of catalysts were studied by determination of its specific surface area, temperature programmed reaction technique and X-ray diffraction. The specific surface area were varied slightly by different temperature of reduction, namely after reduction at 300°C it was 39, 120 and 113 m2/g and after reduction at 400°C it was 42, 135  and 120 m2/g for 6% nickel catalysts supported on TiO2, Al2O3 and mixture of TiO2-Al2O3 (1:9 respectively. Temperature program reaction studies (TPO and TPR showed that NiTiOx species were possibly formed during the pretreatments which has shown by the shift of its peak to the lower temperature on Ni catalyst, that supported on mixture of TiO2-Al2O3 compared with catalysts supported on individual TiO2 or Al2O3. The nickel species on reduced Ni catalysts supported on TiO2 and on mixture of TiO2-Al2O3 could be detected by X-ray diffraction. The catalyst's activities toward CH4 formation were affected by the reduction temperature. Activity for CH4 formation was decreased in the following order: Ni/ TiO2 > Ni/ TiO2: Al2O3 > Ni/ Al2O3 and Ni/ TiO2: Al2O3 > Ni/ TiO2> Ni/ Al2O3, when catalysts were reduced at 300°C or 400°C respectively. The CO2 conversion was decreased in the following order: Ni/ Al2O3 > Ni/ TiO2: Al2O3 > Ni/ TiO2 when catalysts were reduced at 300°C or 400°C respectively.   Keywords: nickel catalyst, carbondioxide, methane