Study of structural model of biological membranes by synchrotron radiation; Estudo estrutural de membranas modelo utilizando radiacao sincrotron

Energy Technology Data Exchange (ETDEWEB)

Cavalcanti, Leide Passos

2001-07-01

The objective of this work has been to study, from the structural point of view, the process of incorporation of various types of hydrophobic compounds into the lamellar phase of liposomes and multilayers of the zwitterionic phospholipid DPPC. X-ray diffraction and scattering techniques using synchrotron radiation, have been used to monitor changes of several bilayer systems. Thermotropic phase transitions as well as the order of the lamellar packing were studied in situ experiments. The behavior of the L{beta}' and L{alpha} phases was followed as a function of the water content in dispersions of DPPC multi lamellar vesicles with the addition of the alkaloid Ellipticine in several concentrations. The results showed a decrease in the temperature of the pre-transition as well as that of the main transition (P{beta}' ->L{alpha}). The decrease of the lamellar spacing as a function of temperature in the liquid crystalline phase leads to the description of the thermal compression coefficient in the L{alpha} phase. It was also proved that addition of the anionic lipid Cardiolipin to the DPPC/water system it is possible to promote the incorporation of Ellipticine. The aforementioned methods were used in another set of experiments to study the lamellar phases of DPPC with the addition of Polycyclic Aromatic Hydrocarbons known to have various degrees of carcinogenic activity. It was verified that the main transition temperature as well as the spacing of the multilammelar vesicles in the L{alpha} phase have a change with the incorporation of these compounds. It was possible to show that the hydrophobic PAHs favor the formation of the liquid crystalline phase, causing a broadening of the P{beta}' -> L {alpha} phase transition.The results obtained in this work are basically important in the development of thermo sensitive liposomes, which can act as drug carriers. They also contribute to the understanding of the perturbations caused by the interaction of highly

Determination of 2D equivalent angles of attack for a non-rotating wind turbine rotor blade

Energy Technology Data Exchange (ETDEWEB)

Maassen, W.H.

1993-11-01

For the investigation into models to compute the title subject use has been made of the Lanchester-Prandtl lifting line model. The inflow conditions are given by a uniform inflow velocity and the geometrical angles of attack at every spanwise position. A model using pressure measurements at the instrumented sections and a model using 2-dimensional C{sub L}-{alpha} data at certain spanwise positions were investigated. In section two the experimental setups of the experiments at ECN (Netherlands Energy Research Foundation) and FFA (the Aeronautical Research Institute of Sweden) are presented. In section three the theoretical background and the different methods to compute the 2D equivalent angles of attack are outlined. In section four the results of the computations of the downwash and the 2D equivalent angles of attack for the considered FFA wind tunnel experiment is presented. Finally, in section five the most important conclusions are summarized and a recommendation for the computation of the 2D equivalent angles of attack for the non-rotating blade experiments at ECN is formulated. 59 figs., 2 tabs., 3 appendices, 30 refs.

Formation of cubic phases from large unilamellar vesicles of dioleoylphosphatidylglycerol/monoolein membranes induced by low concentrations of Ca2+.

Science.gov (United States)

Awad, Tarek S; Okamoto, Yoshihide; Masum, Shah Md; Yamazaki, Masahito

2005-12-06

We developed a new method for the transformation of large unilamellar vesicles (LUVs) into the cubic phase. We found that the addition of low concentrations of Ca(2+) to suspensions of multilamellar vesicles (MLVs) of membranes of monoolein (MO) and dioleoylphosphatidylglycerol (DOPG) mixtures (DOPG/MO) changed their L(alpha) phase to the cubic phases. For instance, the addition of 15-25 mM Ca(2+) to 30%-DOPG/70%-MO-MLVs induced the Q(229) phase, whereas the addition of > or =28 mM Ca(2+) induced the Q(224) phase. LUVs of DOPG/MO membranes containing > or =25 mol % DOPG were prepared easily. Low concentrations of Ca(2+) transformed these LUVs in excess buffer into the Q(224) or the Q(229) phase, depending on the Ca(2+) concentration. For example, 15 and 50 mM Ca(2+) induced the Q(224) and Q(229) phase in the 30%-DOPG/70%-MO-LUVs at 25 degrees C, respectively. This finding is the first demonstration of transformation of LUVs of lipid membranes into the cubic phase under excess water condition.

Quelques aspects de l'évolution géomorphologique quaternaire du haut bassin du Magdalena (Colombie

Directory of Open Access Journals (Sweden)

1974-01-01

Full Text Available Le bassin supérieur du Rio Magdalena présente les caractéristiques suivantes: 1 L'allure générale du bassin montre une influence très nette de la tectonique. Il s'est développé grâce à la présence d'un ensemble de blocs affaissés relativement les uns par rapport aux autres et entourés de blocs soulevés qui forment les limites du bassin. Dans certains cas des édifices volcaniques se superposent à ces blocs (Nevado del Huila, parâmes de Las Papas, par exemple. 2 Dans certaines parties du bassin (Nevado del Huila, environs du rio Mazamoras, et de Pitalito, le volcanisme s'est développé durant tout le Quaternaire. De la sorte, en général on observe un paroxysme volcanique durant la période d'accumulation de QIII dont la position géomorphologique est très semblable à celle du Mindel européen (Nebraska d'Amérique du Nord. Les matériaux volcaniques ont ainsi contribué à la mise en place de l'accumulation QIII mais cette accumulation n'est pas un produit du volcanisme car on l'observe bien développée dans des vallées ou il n'y eut aucune activité volcanique à cette époque. Ainsi, la mise en place du remplissage QIII provient d'une oscillation climatique. La granulométrie très grossière du matériel QIII provient de la combinaison du volcanisme et de cette oscillation climatique. 3 Dans le bassin, les événements morphogénétiques les plus saillants sont les suivants: - une incision extrêmement profonde des talwegs des avant l'accumulation de QIII cette incision a atteint au moins le niveau des rivières actuelles - la fossilisation des cañons incisés durant cette phase par l'accumulation très épaisse du matériel QIII. - postérieurement, a fonctionné une tendance très générale à l'incision uniquement interrompue par les phases d'accumulation QI et QII. Actuellement, cette incision n'est toujours pas arrivée au niveau atteint avant l'accumulation de QIII. Durant cette période d'incision des rivi

Metabolism of 1-fluoro-1,1,2-trichloroethane, 1,2-dichloro-1,1-difluoroethane, and 1,1,1-trifluoro-2-chloroethane.

Science.gov (United States)

Yin, H; Jones, J P; Anders, M W

1995-03-01

1-Fluoro-1,1,2-trichloroethane (HCFC-131a), 1,2-dichloro-1,1-difluoroethane (HCFC-132b), and 1,1,1-trifluoro-2-chloroethane (HCFC-133a) were chosen as models for comparative metabolism studies on 1,1,1,2-tetrahaloethanes, which are under consideration as replacements for ozone-depleting chlorofluorocarbons (CFCs). Male Fischer 344 rats were given 10 mmol/kg ip HCFC-131a or HCFC-132b or exposed by inhalation to 1% HCFC-133a for 2 h. Urine collected in the first 24 h after exposure was analyzed by 19F NMR and GC/MS and with a fluoride-selective ion electrode for the formation of fluorine-containing metabolites. Metabolites of HCFC-131a included 2,2-dichloro-2-fluoroethyl glucuronide, 2,2-dichloro-2-fluoroethyl sulfate, dichlorofluoroacetic acid, and inorganic fluoride. Metabolites of HCFC-132b were characterized as 2-chloro-2,2-difluoroethyl glucuronide, 2-chloro-2,2-difluoroethyl sulfate, chlorodifluoroacetic acid, chlorodifluoroacetaldehyde hydrate, chlorodifluoroacetaldehyde-urea adduct, and inorganic fluoride. HCFC-133a was metabolized to 2,2,2-trifluoroethyl glucuronide, trifluoroacetic acid, trifluoroacetaldehyde hydrate, trifluoroacetaldehyde-urea adduct, inorganic fluoride, and a minor, unidentified metabolite. With HCFC-131a and HCFC-132b, glucuronide conjugates of 2,2,2-trihaloethanols were the major urinary metabolites, whereas with HCFC-133a, a trifluoroacetaldehyde-urea adduct was the major urinary metabolite. Analysis of metabolite distribution in vivo indicated that aldehydic metabolites increased as fluorine substitution increased in the order HCFC-131a < HCFC-132b < HCFC-133a. With NADPH-fortified rat liver microsomes, HCFC-133a and HCFC-132b were biotransformed to trifluoroacetaldehyde and chlorodifluoroacetaldehyde, respectively, whereas HCFC-131a was converted to dichlorofluoroacetic acid. No covalently bound metabolites were detected by 19F NMR spectroscopy.(ABSTRACT TRUNCATED AT 250 WORDS)

Avalanche size scaling in sheared three-dimensional amorphous solid

DEFF Research Database (Denmark)

Bailey, Nicholas; Schiøtz, Jakob; Lemaître, A.

2007-01-01

We study the statistics of plastic rearrangement events in a simulated amorphous solid at T=0. Events are characterized by the energy release and the "slip volume", the product of plastic strain and system volume. Their distributions for a given system size L appear to be exponential......, but a characteristic event size cannot be inferred, because the mean values of these quantities increase as L-alpha with alpha similar to 3/2. In contrast with results obtained in 2D models, we do not see simply connected avalanches. The exponent suggests a fractal shape of the avalanches, which is also evidenced...

NGC 5548 in a Low-Luminosity State

DEFF Research Database (Denmark)

Bentz, Misty C.; Denney, Kelly D.; Cackett, Edward M.

2007-01-01

between the luminosity and the time lag in NGC 5548 and measure a slope that is consistent with alpha = 0.5, the naive expectation for the broad line region for an assumed form of r ~ L^alpha. This value is also consistent with the slope recently determined by Bentz et al. for the population...

6,6'-(1E,1'E-((1R,2R-1,2-Diphenylethane-1,2-diylbis(azan-1-yl-1-ylidenebis(methan-1-yl-1-ylidenebis(2-tert-butyl-4-((trimethylsilylethynylphenol

Directory of Open Access Journals (Sweden)

David Díaz Díaz

2013-03-01

Full Text Available Functionalizable salen derivative, 6,6'-(1E,1'E-((1R,2R-1,2-diphenylethane-1,2-diylbis(azan-1-yl-1-ylidenebis(methan-1-yl-1-ylidenebis(2-tert-butyl-4-((trimethylsilyl ethyn-ylphenol (3, was synthesized by condensation between (1R,2R-1,2-diphenylethane-1,2-diamine (2 and 3-tert-butyl-2-hydroxy-5-((trimethylsilylethynyl benzaldehyde (1 under refluxing conditions. The title compound was characterized by 1H-NMR, 13C-NMR, FT-IR, high-resolution mass spectrometry, optical rotation and melting point determination.

Crystal structures of 2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-ethoxyprop-2-en-1-ide and bis(2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-(dicyanomethylenepropane-1,3-diide

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Zouaoui Setifi

2015-05-01

Full Text Available In 2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-ethoxyprop-2-en-1-ide, C10H9N2+·C9H5N4O−, (I, the ethyl group in the anion is disordered over two sets of atomic sites with occupancies 0.634 (9 and 0.366 (9, and the dihedral angle between the ring planes in the cation is 2.11 (7°. The two independent C(CN2 groups in the anion make dihedral angles of 10.60 (6 and 12.44 (4° with the central propenide unit, and the bond distances in the anion provide evidence for extensive electronic delocalization. In bis(2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-(dicyanomethylenepropane-1,3-diide [alternative name bis(2,2′-bipyridin-1-ium tris(dicyanomethylenemethanediide], 2C10H9N2+·C10N62− (II, the dihedral angles between the ring planes in the two independent cations are 7.7 (2 and 10.92 (17°. The anion exhibits approximate C3 symmetry, consistent with extensive electronic delocalization, and the three independent C(CN2 groups make dihedral angles of 23.8 (2, 27.0 (3 and 27.4 (2° with the central plane. The ions in (I are linked by an N—H...N hydrogen bond and the resulting ion pairs are linked by two independent C—H...N hydrogen bonds, forming a ribbon containing alternating R44(18 and R44(26 rings, where both ring types are centrosymmetric. The ions in (II are linked by two independent N—H...N hydrogen bonds and the resulting ion triplets are linked by a C—H...N hydrogen bond, forming a C21(7 chain containing anions and only one type of cation, with the other cation linked to the chain by a further C—H...N hydrogen bond.

Novel 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivatives: a patent review (2008 - 2011).

Science.gov (United States)

Ferreira, Vitor F; da Rocha, David R; da Silva, Fernando C; Ferreira, Patrícia G; Boechat, Núbia A; Magalhães, Jorge L

2013-03-01

The triazoles represent a class of five-membered heterocyclic compounds of great importance for the preparation of new drugs with diverse biological activities because they may present several structural variations with the same numbers of carbon and nitrogen atoms. Due to the success of various triazoles that entered the pharmaceutical market and are still being used in medicines, many companies and research groups have shown interest in developing new methods of synthesis and biological evaluation of potential uses for these compounds. In this review, the authors explored aspects of patents for the 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole families, including prototypes being considered in clinical studies between 2008 and 2011. The triazoles have been studied for over a century as an important class of heterocyclic compounds and still attract considerable attention due to their broad range of biological activities. More recently, there has been considerable interest in the development of novel triazoles with anti-inflammatory, antiplatelet, antimicrobial, antimycobacterial, antitumoral and antiviral properties and activity against several neglected diseases. This review emphasizes recent perspective and advances in the therapeutically active 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivative patents between 2008 and 2011, covering the development of new chemical entities and new pharmaceuticals. Many studies have focused on these compounds as target structures and evaluated them in several biological targets. The preparation of 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivatives brings to light several issues. There is a need to find new, more efficient preparations for these triazoles that take into consideration current issues in green chemistry, energy saving and sustainability. New diseases are discovered and new viruses and bacteria continue to challenge mankind, so it is imperative to find new prototypes for these

Initiation and elongation of lateral roots in Lactuca sativa

Science.gov (United States)

Zhang, N.; Hasenstein, K. H.

1999-01-01

Lactuca sativa cv. Baijianye seedlings do not normally produce lateral roots, but removal of the root tip or application of auxin, especially indole-butyric acid, triggered the formation of lateral roots. Primordia initiated within 9 h and were fully developed after 24 h by activating the pericycle cells opposite the xylem pole. The pericycle cells divided asymmetrically into short and long cells. The short cells divided further to form primordia. The effect of root tip removal and auxin application was reversed by 6-benzylaminopurine at concentrations >10(-8) M. The cytokinin oxidase inhibitor N1-(2chloro4pyridyl)-N2-phenylurea also suppressed auxin-induced lateral rooting. The elongation of primary roots was promoted by L-alpha-(2-aminoethoxyvinyl) glycine and silver ions, but only the latter enhanced elongation of lateral roots. The data indicate that the induction of lateral roots is controlled by basipetally moving cytokinin and acropetally moving auxin. Lateral roots appear to not produce ethylene.

The 1:1 co-crystal of triphenyl(2,3,5,6-tetrafluorobenzylphosphonium bromide and 1,1,2,2-tetrafluoro-1,2-diiodoethane

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Gabriella Cavallo

2014-01-01

Full Text Available The title compound, C25H18F4P+·Br−·C2F4I2, is a 1:1 co-crystal of triphenyl(2,3,5,6-tetrafluorobenzylphosphonium (TTPB bromide and 1,1,2,2-tetrafluoro-1,2-diiodoethane (TFDIE. The crystal structure consists of a framework of TTPB cations held together by C—H...Br interactions. In this framework, infinite channels along [100] are filled by TFDIE molecules held together in infinite ribbons by short F...F [2.863 (2–2.901 (2Å] interactions. The structure contains halogen bonds (XB and hydrogen bonds (HB in the bromide coordination sphere. TFDIE functions as a monodentate XB donor as only one I atom is linked to the Br− anion and forms a short and directional interaction [I...Br− 3.1798 (7 Å and C—I...Br− 177.76 (5°]. The coordination sphere of the bromide anion is completed by two short HBs of about 2.8 Å (for H...Br with the acidic methylene H atoms and two longer HBs of about 3.0 Å with H atoms of the phenyl rings. Surprisingly neither the second iodine atom of TFDIE nor the H atom on the tetrafluorophenyl group make any short contacts.

2,2-Dinitroethene-1,1-Diamine

Czech Academy of Sciences Publication Activity Database

Šimková, Ludmila; Liška, F.; Ludvík, Jiří

2011-01-01

Roč. 15, č. 17 (2011), s. 2983-2995 ISSN 1385-2728 R&D Projects: GA ČR GAP206/11/0727; GA MŠk ME09002 Institutional research plan: CEZ:AV0Z40400503 Keywords : 1,1-diamino-2,2-dinitroethene * FOX-7 * DADNE Subject RIV: CG - Electrochemistry Impact factor: 3.064, year: 2011

1,5-Dimethyl-2-phenyl-1H-pyrazol-3(2H-one–4,4′-(propane-2,2-diylbis[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one] (1/1

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Krzysztof Lyczko

2013-01-01

Full Text Available The asymmetric unit of the title compound, C11H12N2O·C25H28N4O2, contains two different molecules. The smaller is known as antipyrine [systematic name: 1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one] and the larger is built up from two antypirine molecules which are connected through a C atom of the pyrazolone ring to a central propanyl part [systematic name: 4,4′-(propane-2,2-diylbis[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one]. Intramolecular C—H...O hydrogen bonds occur in the latter molecule. In the crystal, C—H...O hydrogen bonds link the molecules into a two-dimensional network parallel to (001.

The B(E2;4^+1->2^+1) / B(E2;2^+1->0^+1) Ratio in Even-Even Nuclei

Science.gov (United States)

Loelius, C.; Sharon, Y. Y.; Zamick, L.; G"Urdal, G.

2009-10-01

We considered 207 even-even nuclei throughout the chart of nuclides for which the NNDC Tables had data on the energies and lifetimes of the 2^+1 and 4^+1 states. Using these data we calculated for each nucleus the electric quadrupole transition strengths B(E2;4^+1->2^+1) and B(E2;2^+1->0^+1), as well as their ratio. The internal conversion coefficients were obtained by using the NNDC HSICC calculator. For each nucleus we plotted the B(E2) ratio against A, N, and Z. We found that for close to 90% of the nuclei considered the ratio had values between 0.5 and 2.5. Most of the outliers had magic numbers of protons or neutrons. Our ratio results were compared with the theoretical predictions for this ratio by different models--10/7 in the rotational model and 2 in the simplest vibrational model. In the rotational regions (for 150 220) the ratios were indeed close to 10/7. For the few nuclei thought to be vibrational the ratios were usually less than 2. Otherwise, we got a wide scatter of ratio values. Hence other models, including the NpNn scheme, must be considered in interpreting these results.

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.

Optically active antifungal azoles. XII. Synthesis and antifungal activity of the water-soluble prodrugs of 1-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-[4-(1H-1-tetrazolyl)phenyl]-2-imidazolidinone.

Science.gov (United States)

Ichikawa, T; Kitazaki, T; Matsushita, Y; Yamada, M; Hayashi, R; Yamaguchi, M; Kiyota, Y; Okonogi, K; Itoh, K

2001-09-01

1-[(1R,2R)-2-(2,4-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-[4-(1H-1-tetrazolyl)phenyl]-2-imidazolidinone (1: TAK-456) was selected as a candidate for clinical trials, but since its water-solubility was insufficient for an injectable formulation, the quaternary triazolium salts 2 were designed as water-soluble prodrugs. Among the prodrugs prepared, 4-acetoxymethyl-1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(1H-1-terazolyl)phenyl]-1-imidazolidinyl]butyl]-1H-1,2,4-triazolium chloride (2a: TAK-457) was selected as an injectable candidate for clinical trials based on the results of evaluations on solubility, stability, hemolytic effect and in vivo antifungal activities.

Substrate interactions in dehalogenation of 1,2-dichloroethane, 1,2-dichloropropane, and 1,1,2-trichloroethane mixtures by Dehalogenimonas spp.

Science.gov (United States)

Dillehay, Jacob L; Bowman, Kimberly S; Yan, Jun; Rainey, Fred A; Moe, William M

2014-04-01

When chlorinated alkanes are present as soil or groundwater pollutants, they often occur in mixtures. This study evaluated substrate interactions during the anaerobic reductive dehalogenation of chlorinated alkanes by the type strains of two Dehalogenimonas species, D. lykanthroporepellens and D. alkenigignens. Four contaminant mixtures comprised of combinations of the chlorinated solvents 1,2-dichloroethane (1,2-DCA), 1,2-dichloropropane (1,2-DCP), and 1,1,2-trichloroethane (1,1,2-TCA) were assessed for each species. Chlorinated solvent depletion and daughter product formation determined as a function of time following inoculation into anaerobic media revealed preferential dechlorination of 1,1,2-TCA over both 1,2-DCA and 1,2-DCP for both species. 1,2-DCA in particular was not dechlorinated until 1,1,2-TCA reached low concentrations. In contrast, both species concurrently dechlorinated 1,2-DCA and 1,2-DCP over a comparably large concentration range. This is the first report of substrate interactions during chlorinated alkane dehalogenation by pure cultures, and the results provide insights into the chlorinated alkane transformation processes that may be expected for contaminant mixtures in environments where Dehalogenimonas spp. are present.

Study of hypercharge exchange processes 0{sup -}1/2+{yields}1{sup -} 1/2+; Estudio de procesos 0-1/2+{yields}1-1/2+ con intercambio de hipercarga

Energy Technology Data Exchange (ETDEWEB)

Albajar Molera, M c; Aguilar Beniter de Lugo, M.

1981-07-01

In this work we present a formalism for the reconstruction of the transitivity amplitudes governing the processes of the type 0-1/2+{yields}1-1/2+. The formalism uses the information contained in the decay angular correlations and takes into account the existence of mixed spin configurations in the final state 0-1/2+{yields}(0{down_arrow}, 1-)1/2+ (Author) 10 refs.

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)

Study of hypercharge exchange processes 0-1/2+→1- 1/2+

International Nuclear Information System (INIS)

Albajar Molera, M. c.; Aguilar Beniter de Lugo, M.

1981-01-01

In this work we present a formalism for the reconstruction of the transitivity amplitudes governing the processes of the type 0-1/2+→1-1/2+. The formalism uses the information contained in the decay angular correlations and takes into account the existence of mixed spin configurations in the final state 0-1/2+→(0↓, 1-)1/2+ (Author) 10 refs

Photochemistry of 1 and 2-(2-methylphenyl)-1,6-heptadiene

International Nuclear Information System (INIS)

Barrows, R.D.; Hornback, J.M.

1982-01-01

In an attempt to synthesize partially saturated phenanthrene derivatives by an intramolecular Diels-Alder reaction between a photochemically produced o-xylylene (diene) and a tethered dienophile, it was found that 1 and 2 underwent a photochemically allowed [2 + 2] cycloaddition. Irradiation of 1 gave 6-(2-methylphenyl)bicyclo[3.2.0]heptane in 86% yield. Upon irradiation of 2, a benzvalene rearrangement of 2 first took place, producing the meta isomer 2-(3-methylphenyl)-1,6-heptadiene, followed by a [2 + 2] photocycloaddition giving 1-(3-methylphenyl)bicyclo[3.2.0]heptane in 15% yield. Direct irradiation of 2-(3-methylphenyl)-1,6-heptadiene gave the same bicyclo derivative as 2 in 34% yield. Examination of the fluorescence spectra of 1 and 2 in comparison with 1-(2-methylphenyl)propene and 2-(2-methylphenyl)-1-butene, respectively, has shown that 1 may be biased toward [2 + 2] cycloaddition where 2 is not biased toward [2 + 2] photocycloization. Attempts to produce 4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene by an intramolecular Diels-Alder reaction of the o-xylylene produced by irradiation of 3 will also be described

Agrobacterium-mediated transformation of bottle gourd (Lagenaria siceraria Standl.).

Science.gov (United States)

Han, J-S; Kim, C K; Park, S H; Hirschi, K D; Mok, I- G

2005-03-01

We describe a procedure for producing transgenic bottle gourd plants by inoculating cotyledon explants with Agrobacterium tumefaciens strain AGL1 that carries the binary vector pCAMBIA3301 containing a glufosinate ammonium-resistance (bar) gene and the beta-D-glucuronidase (GUS) reporter gene. The most effective bacterial infection was observed when cotyledon explants of 4-day-old seedlings were co-cultivated with Agrobacterium for 6-8 days on co-cultivation medium supplemented with 0.1-0.001 mg/l L-alpha-(2-aminoethoxyvinyl) glycine (AVG). The putatively transformed shoots directly emerged at the proximal end of cotyledon explants after 2-3 weeks of culturing on selection medium containing 2 mg/l DL-phosphinothricin. These shoots were rooted after 3 weeks of culturing on half-strength MS medium containing 0.1 mg/l indole acetic acid and 1 mg/l DL-phosphinothricin. Transgenic plants were obtained at frequencies of 1.9%. Stable integration and transmission of the transgenes in T1 generation plants were confirmed by a histochemical GUS assay, polymerase chain reaction and Southern blot analyses. Genetic segregation analysis of T1 progenies showed that transgenes were inherited in a Mendelian fashion. To our knowledge, this study is the first to show Agrobacterium-mediated transformation in bottle gourd.

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...

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.

Butane-1,2,3,4-tetracarboxylic acid–1,10-phenanthroline–water (1/2/2

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Hong-lin Zhu

2011-07-01

Full Text Available The asymmetric unit of the title compound, 2C12H8N2·C8H10O8·2H2O, contains one 1,10-phenanthroline molecule, one half-molecule of butane-1,2,3,4-tetracarboxylic acid (H4BTC and a water molecule, with the complete tetra-acid generated by crystallographic inversion symmetry. Intermolecular O—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distances = 3.672 (2 and 3.708 (2 Å form an extensive three-dimensional network, which consolidates the crystal packing.

CdBr2 complexes of 1,2-bis-[2-(5-H/methyl/chloro/nitro)-1H-benzimidazolyl]-1,2-ethanediols

International Nuclear Information System (INIS)

Aydin Tavman

2005-01-01

The complexes of 1,2-bis-[2-(5-H/methyl/chloro/nitro)-1H-benzimidazolyl]-1,2-ethanediols with CdBr 2 were synthesized and characterized by elemental analysis, molar conductivity, IR and NMR spectra. The ligands act as a bidentate only through both oxygen atoms of hydroxyl groups in complexes with ratio M:L=1:1 [ru

On D=2 (1/3,1/3) supersymmetric theories 2

International Nuclear Information System (INIS)

Saidi, E.H.; Zerouaoui, J.; Sedra, M.B.

1994-06-01

Denoting by D=2 (1/3,1/3) superalgebra; the off critical symmetry of the Φ 5/7,5/7 perturbation of the C=6/7 conformal theory, we build a new superspace solution of the (1/3,1/3) - subalgebra generated by spin ±1/3 charge operators extending the usual (1/2,1/2) supersymmetry generated by spin ±1/2 charges. This solution is based on the use of two Grassmann variables instead of one parafermionic variable θ ±1/3 satisfying the cubic nilpotency condition (θ ±1/3 ) 3 =0. Known results on the C=6/7 tricritical Potts model are recovered as special features. A relation with N=2 Landau-Ginzburg models is also discussed. (author). 17 refs, 1 tab

Fragrance material review on 1-(3,3-dimethylbicyclo[2.2.1]hept-2-yl)ethane-1-one.

Science.gov (United States)

Scognamiglio, J; Letizia, C S; Api, A M

2013-12-01

A toxicologic and dermatologic review of 1-(3,3-dimethylbicyclo[2.2.1]hept-2-yl)ethane-1-one when used as a fragrance ingredient is presented. 1-(3,3-Dimethylbicyclo[2.2.1]hept-2-yl)ethane-1-one is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 1-(3,3-dimethylbicyclo[2.2.1]hept-2-yl)ethane-1-one were evaluated then summarized and includes physical properties, skin irritation, mucous membrane (eye) irritation, and skin sensitization data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al. (Belsito, D., Bickers, D., Bruze, M., Calow, P., Dagli, M., Fryer, A.D., Greim, H., Miyachi, Y., Saurat, J.H., Sipes, I.G., 2013. A Toxicologic and Dermatologic Assessment of Alkyl Cyclic Ketones When Used as Fragrance Ingredients (submitted for publication) for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances. Copyright © 2013 Elsevier Ltd. All rights reserved.

Dipropyl 3,6-diphenyl-1,2-dihydro-1,2,4,5-tetrazine-1,2-dicarboxylate.

Science.gov (United States)

Rao, Guo-Wu; Hu, Wei-Xiao

2003-05-01

The title compound, C(22)H(24)N(4)O(4), was prepared from propyl chloroformate and 3,6-diphenyl-1,2-dihydro-s-tetrazine. This reaction yields the title compound rather than dipropyl 3,6-diphenyl-1,4-dihydro-s-tetrazine-1,4-dicarboxylate. The 2,3-diazabutadiene group in the central six-membered ring is not planar; the C=N double-bond length is 1.285 (2) A, and the average N-N single-bond length is 1.401 (3) A, indicating a lack of conjugation. The ring has a twist conformation, in which adjacent N atoms lie +/- 0.3268 (17) A from the plane of the ring. The molecule has twofold crystallographic symmetry.

Interplay between intramolecular and intermolecular structures of 1,1,2,2-tetrachloro-1,2-difluoroethane

OpenAIRE

Rovira Esteva, M.; Murugan, N.A.; Pardo, L.C.; Busch, S.; Tamarit, J.Ll.; Pothoczki, Sz.; Cuello, G. J.; Bermejo, Francisco Javier

2011-01-01

We report on the interplay between the short-range order of molecules in the liquid phase of 1,1,2,2-tetrachloro-1,2-difluoroethane and the possible molecular conformations, trans and gauche. Two complementary approaches have been used to get a comprehensive picture: analysis of neutron-diffraction data by a Bayesian fit algorithm and a molecular dynamics simulation. The results of both show that the population of trans and gauche conformers in the liquid state can only correspond to the gauc...

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

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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-Amino-1-(2-carboxylatoethylpyrimidin-1-ium monohydrate

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Christopher R. Sparrow

2010-12-01

Full Text Available In the title structure, C7H9N3O2·H2O, there are two formula units in the asymmetric unit. The molecule is a zwitterion, containing a quaternary N atom and a deprotonated carboxyl group, with C—O distances in the range 1.256 (2–1.266 (3 Å. The two independent molecules form a hydrogen-bonded R22(16 dimer about an approximate inversion center via N—H...O hydrogen bonds, with N...O distances of 2.766 (2 and 2.888 (2 Å. O—H...O hydrogen bonds involving the water molecules and additional N—H...O hydrogen bonds link these dimers, forming double chains.

The 1:1 adduct of caffeine and 2-(1,3-dioxoisoindolin-2-ylacetic acid

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Moazzam H. Bhatti

2011-09-01

Full Text Available In the crystal structure of the title adduct [systematic name: 2-(1,3-dioxoisoindolin-2-ylacetic acid–1,3,7-trimethyl-1,2,3,6-tetrahydro-7H-purine-2,6-dione (1/1], C8H10N4O2·C10H7NO4, the components are linked by an O—H...N hydrogen-bond and no proton transfer occurs.

(μ-Ethane-1,1,2,2-tetracarboxylatobis[tetraaquamanganese(II

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Meng-Wei Xue

2011-04-01

Full Text Available In the centrosymmetric title molecule, [Mn2(C6H2O8(H2O8], the MnII atom is in an octahedral environment coordinated by six O-atom donors from water molecules and ethane-1,1,2,2-tetracarboxylate ligands. The crystal structure features a three-dimensional hydrogen-bonding network based on a strong and distinctive pattern of O—H...O hydrogen-bonding interactions.

Felodipine-diazabicyclo 2.2.2 octane-water (1/1/1)

DEFF Research Database (Denmark)

Solanko, K. A.; Surov, A. O.; Perlovich, G. L.

2012-01-01

into chains around 2(1) screw axes, while the felodipine molecules form N-H center dot center dot center dot O hydrogen bonds to the water molecules. The felodipine molecules adopt centrosymmetric back-to-back arrangements that are similar to those present in all of its four reported polymorphs...

(2-Benzoyl-1-phenylethenolato-κ2O,O′bis[2-(1-phenyl-1H-benzimidazol-2-ylphenyl-κC1]iridium(III dichloromethane disolvate

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Stanislav I. Bezzubov

2016-12-01

Full Text Available We present here synthesis and crystal structure of a neutral IrIII complex, [Ir(C19H13N22(C15H11O2]·2CH2Cl2 or [Ir(C^N2O^O]·2CH2Cl2, where C^N is 1,2-diphenyl-1H-benzimidazole and O^O is 2-benzoyl-1-phenylethenolate. The coordination sphere of the IrIII atom, located on a twofold rotation axis, is that of a slighlty distorted C2N2O2 octahedron, with the N atoms in a trans configuration. In the crystal, complex molecules assemble through weak C—H...π interactions in the range 2.699 (3–2.892 (3 Å. The solvent CH2Cl2 molecules reside in channels aligned along the a axis and are connected to the complex molecules by C—H...O interactions.

(E-1-(2-Bromophenyl-3-(2,5-dimethoxyphenylprop-2-en-1-one

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Jerry P. Jasinski

2010-08-01

Full Text Available The title compound, C17H15BrO3, is a chalcone with the 2-bromophenyl and 2,5-dimethoxyphenyl rings bonded at opposite ends of a propene group. The dihedral angle between the mean planes of the ortho-bromo and ortho,meta-dimethoxy-substituted benzene rings is 77.3 (1°. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 2-bromophenyl and 2,5-dimethoxyphenyl rings are 58.6 (1 and 30.7 (4°, respectively. Weak C—H...O, C—H...Br and π–π stacking intermolecular interactions [centroid–centroid distance = 3.650 (2 Å] are present in the structure.

Identification of a key structural element for protein folding within beta-hairpin turns.

Science.gov (United States)

Kim, Jaewon; Brych, Stephen R; Lee, Jihun; Logan, Timothy M; Blaber, Michael

2003-05-09

Specific residues in a polypeptide may be key contributors to the stability and foldability of the unique native structure. Identification and prediction of such residues is, therefore, an important area of investigation in solving the protein folding problem. Atypical main-chain conformations can help identify strains within a folded protein, and by inference, positions where unique amino acids may have a naturally high frequency of occurrence due to favorable contributions to stability and folding. Non-Gly residues located near the left-handed alpha-helical region (L-alpha) of the Ramachandran plot are a potential indicator of structural strain. Although many investigators have studied mutations at such positions, no consistent energetic or kinetic contributions to stability or folding have been elucidated. Here we report a study of the effects of Gly, Ala and Asn substitutions found within the L-alpha region at a characteristic position in defined beta-hairpin turns within human acidic fibroblast growth factor, and demonstrate consistent effects upon stability and folding kinetics. The thermodynamic and kinetic data are compared to available data for similar mutations in other proteins, with excellent agreement. The results have identified that Gly at the i+3 position within a subset of beta-hairpin turns is a key contributor towards increasing the rate of folding to the native state of the polypeptide while leaving the rate of unfolding largely unchanged.

L X-ray fluorescence cross sections experimentally determined for elements with 45

Energy Technology Data Exchange (ETDEWEB)

Bonzi, Edgardo V., E-mail: bonzie@famaf.unc.edu.ar [Facultad de Matematica, Astronomia y Fisica, Universidad Nacional de Cordoba, Ciudad Universitaria-5010, Cordoba (Argentina); Badiger, Nagappa M. [Departments of Physics, Karnatak University, Dharwad 580 003, Karnataka (India); Grad, Gabriela B. [Facultad de Matematica, Astronomia y Fisica, Universidad Nacional de Cordoba, Ciudad Universitaria-5010, Cordoba (Argentina); Barrea, Raul A. [The Biophysics Collaborative Access Team (BioCAT), Dept of Biological Chemical, and Physical Sciences, Illinois Institute of Technology, Chicago, IL 60616 (United States); Figueroa, Rodolo G. [Departamento de Cs. Fisicas, Universidad de La Frontera, Temuco (Chile)

2012-04-15

Experimental determination of L fluorescence cross-sections for elements with 45L{alpha}, L{beta}{sub I}, L{beta}{sub II}, L{gamma}{sub {Iota}} and L{gamma}{sub {Iota}{Iota}} produced in the target were measured using a Si(Li) detector. The experimental set-up provided a low background by using linearly polarized monoenergetic photon beam, improving the signal-to-noise ratio. The experimental cross sections obtained in this work were compared with data calculated using coefficients from , , and Scofield and Puri et al. (1993, 1995) - Highlights: Black-Right-Pointing-Pointer Experimental data of L fluorescence cross-sections with 45L{alpha}, L{beta}{sub I}, L{beta}{sub II}, L{gamma}{sub {Iota}} and L{gamma}{sub {Iota}{Iota}} obtained, were compared with calculated data. Black-Right-Pointing-Pointer The Hypermet function was used to fit the data, because it considers a tail on the left side of the peak. Black-Right-Pointing-Pointer The tail is relevant when a small peak has another one on the right side with a big area.

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

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INGRID C. CHIPOLINE

2018-02-01

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

Crystal structures of three 1-oxo-1,2-dihydronaphthalene derivatives: dimethyl 4-(4-methoxyphenyl-2-(4-methylphenyl-1-oxo-1,2-dihydronaphthalene-2,3-dicarboxylate, dimethyl 1-oxo-2-(pyren-4-yl-4-(thiophen-2-yl-1,2-dihydronaphthalene-2,3-dicarboxylate and ethyl 1-oxo-2-phenyl-2,4-bis(thiophen-2-yl-1,2-dihydronaphthalene-3-carboxylate

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S. Gopinath

2017-02-01

Full Text Available In the title 1-oxo-1,2-dihydronaphthalene derivatives, C28H24O6, (I, C34H22O5S, (II, and C27H20O3S2, (III, the cyclohexa-1,3-diene rings of the 1,2-dihydronaphthalene ring systems adopt half-chair, boat and half-chair conformations, respectively. The carbonyl O atoms attached to the dihydronaphthalene ring systems are each significantly deviated from the mean plane of the 1,2-dihydronaphthalene ring system, by 0.6162 (12 Å in (I, 0.6016 (16 Å in (II and 0.515 (3 Å in (III. The mean planes of the 1,2-dihydronaphthalene ring systems make dihedral angles of 85.83 (3, 88.19 (3 and 81.67 (8°, respectively, with the methylphenyl ring in (I, the pyrene ring in (II and the phenyl ring in (III. In (I, the molecular structure is stabilized by an intramolecular C—H...O hydrogen bond, generating an S(6 ring motif. In the crystal of (I, molecules are linked by an intermolecular C—H...O hydrogen bond, which generates a C(8 zigzag chain running along [100]. Adjacent chains are further connected by C—H...π and offset π–π interactions [centroid–centroid distance = 3.6572 (9 Å], forming a double-chain structure. In the crystals of (II and (III, molecules are linked into chain structures by offset π–π interactions with centroid–centroid distances of 3.5349 (12 and 3.8845 (13 Å for (II and 3.588 (2 Å for (III. In (II and (III, the thiophene rings are orientationally disordered over two sites, with occupancy ratios of 0.69:0.31 for (II, and 0.528 (4:0.472 (4 and 0.632 (5:0.368 (5 for (III.

Henry's law constants and infinite dilution activity coefficients of cis-2-butene, dimethylether, chloroethane, and 1,1-difluoroethane in methanol, 1-propanol, 2-propanol, 1-butanol, 2-butanol, isobutanol, tert-butanol, 1-pentanol, 2-pentanol, 3-pentanol, 2-methyl-1-butanol, 3-methyl-1-butanol, and 2-methyl-2-butanol

International Nuclear Information System (INIS)

Miyano, Yoshimori; Kobashi, Takahiro; Shinjo, Hiroshi; Kumada, Shinya; Watanabe, Yusuke; Niya, Wataru; Tateishi, Yoko

2006-01-01

Henry's law constants and infinite dilution activity coefficients of cis-2-butene, dimethylether, chloroethane, and 1,1-difluoroethane in methanol, 1-propanol, 2-propanol, 1-butanol, 2-butanol, isobutanol, tert-butanol, 1-pentanol, 2-pentanol, 3-pentanol, 2-methyl-1-butanol, 3-methyl-1-butanol, and 2-methyl-2-butanol in the temperature range of 250 K to 330 K were measured by a gas stripping method and partial molar excess enthalpies were calculated from the activity coefficients. A rigorous formula for evaluating the Henry's law constants from the gas stripping measurements was used for the data reduction of these highly volatile mixtures. The uncertainty is about 2% for the Henry's law constants and 3% for the estimated infinite dilution activity coefficients. In the evaluation of the infinite dilution activity coefficients, the nonideality of the solute such as the fugacity coefficient and Poynting correction factor cannot be neglected, especially at higher temperatures. The estimated uncertainty of the infinite dilution activity coefficients includes 1% for nonideality

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.

One millimeter continuum observations of high redshift quasars

International Nuclear Information System (INIS)

Ennis, D.J.; Soifer, B.T.

1981-01-01

Upper limits to the one-millimeter continuum flux densities of the high redshift quasars B2 1225 + 31, Ton 490, and PHL 957 are presented. The upper limit to the power observed from these quasars at 1 mm is, on the average, one half of the observed power in the continuum at L-alpha. These observations are used to constrain the temperature of a hypothetical dust shell which reddens the quasar line and continuum emission by an extinction optical depth sufficient to account for the anomalously low L-alpha/H-alpha emission line ratio observed in each of these quasars. For the quasars studied, dust shell temperatures between 25 K and 50 to 95 K are prohibited by the present data. A dust shell at a temperature within this span reradiating all the power absorbed from the quasar ultraviolet continuum would produce a one-millimeter flux density greater than the measured upper limit. The average radius of the model dust shell cannot be between 70 kpc and 1 Mpc

1,1′-(Ethane-1,2-diylbis(indoline-2,3-dione

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Yao Wang

2010-07-01

Full Text Available The molecule of the title compound, C18H12N2O4, is situated on a crystallographic centre of symmetry. The molecule has a zigzag structure, with two parallel symmetry-related indoline-2,3-dione fragments linked by an ethylene group at each N atom. In the crystal, the molecules stack in columns along the b axis. There are two such columns in the structure. The molecules within each column are parallel; however, the molecules in the two columns differ in the respective orientation of the indoline-2,3-dione fragments. In one column, they are approximately parallel to (112, while in the other they are approximately parallel to (overline{1}12. The interplanar angle between the indoline-2,3-dione fragments in the two columns is 80.83 (3°. The molecules within each column are related by mutual displacement of their centres of symmetry, that is (0, ±1/2, ±1/2. The packing between the molecules is provided by weak interactions only, viz. C—H...O hydrogen bonds and π–π [centroid–centroid distance = 3.8745 (8 Å] and C=O...π interactions.

Cn(1), Dn(1) and A2n-1(2) reflection K-matrices

International Nuclear Information System (INIS)

Lima-Santos, A.; Malara, R.

2003-01-01

We investigate the possible regular solutions of the boundary Yang-Baxter equation for the vertex models associated with the C n (1) , D n (1) and A 2n-1 (2) affine Lie algebras. We find three types of solutions with n, n-1 and 1 free parameters, respectively. Special cases and all diagonal solutions are presented separately

3-[2-(1,3-Benzothiazol-2-ylsulfanylethyl]-1,3-oxazolidin-2-one

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Yong-Hong Wen

2010-10-01

Full Text Available The title compound, C12H12N2S2O2, consists of a benzothiazole group and a oxazolidin-1-one linked via a flexible ethane-1,2-diyl spacer. The benzothiazole group and the oxazolidine ring are each almost planar [with maximum deviations of 0.007 (2 and 0.044 (3 Å, respectively] and make a dihedral angle of 9.35 (10°. In the crystal structure, adjacent molecules were connected through C—H...O and C—H...N hydrogen bonds, and further extended into a three-dimensional network structure through intermolecular aromatic π–π stacking interactions in which the centroid–centroid distance is 3.590 (1 Å.

Synthesis of 1-13C-1-indanone and 2-13C-1,2,3,4-tetrahydroquinoline

International Nuclear Information System (INIS)

Pickering, R.E.; Wysocki, M.A.; Eisenbraun, E.J.

1985-01-01

The synthesis of 2- 13 C-1,2,3,4-tetrahydroquinoline (5) via 1- 13 C-3-phenylpropanoic acid (1), 1- 13 C-1-indanone (2), 1- 13 C-1-indanone hydrazone (3) and 2- 13 C-3,4-dihydro-2(1H)-quinolinone (4) proceeded in 78, 96, 95, 79, and 85% individual yields respectively for 1, 2, 3, 4, 5 and 61% overall yield of the latter from 1. (author)

4-Aminobenzoic acid–1,2-bis(4-pyridylethane (2/1

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Fwu Ming Shen

2010-07-01

Full Text Available In the title compound, C12H12N2·2C7H7NO2, the 4-aminobenzoic acid molecules are linked by O—H...N hydrogen bonds to 1,2-bis(4-pyridylethane, forming linear hydrogen bonded chains parallel to [2overline{1}1]. The structure exhibits a hydrogen-bonding network involving COOH...N(pyridyl and amine and carboxylic N—H... O interactions. In addition, π–π stacking interactions [centroid–centroid distance = 3.8622 (14 Å] are also present.

Acid-sensing ion channel (ASIC) 1a/2a heteromers have a flexible 2:1/1:2 stoichiometry.

Science.gov (United States)

Bartoi, Tudor; Augustinowski, Katrin; Polleichtner, Georg; Gründer, Stefan; Ulbrich, Maximilian H

2014-06-03

Acid-sensing ion channels (ASICs) are widely expressed proton-gated Na(+) channels playing a role in tissue acidosis and pain. A trimeric composition of ASICs has been suggested by crystallization. Upon coexpression of ASIC1a and ASIC2a in Xenopus oocytes, we observed the formation of heteromers and their coexistence with homomers by electrophysiology, but could not determine whether heteromeric complexes have a fixed subunit stoichiometry or whether certain stoichiometries are preferred over others. We therefore imaged ASICs labeled with green and red fluorescent proteins on a single-molecule level, counted bleaching steps from GFP and colocalized them with red tandem tetrameric mCherry for many individual complexes. Combinatorial analysis suggests a model of random mixing of ASIC1a and ASIC2a subunits to yield both 2:1 and 1:2 ASIC1a:ASIC2a heteromers together with ASIC1a and ASIC2a homomers.

Diastereoisomers of 2-benzyl-2, 3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol: potential anti-inflammatory agents.

Science.gov (United States)

Sheridan, Helen; Walsh, John J; Cogan, Carina; Jordan, Michael; McCabe, Tom; Passante, Egle; Frankish, Neil H

2009-10-15

The synthesis and biological activity of the novel diastereoisomers of 2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol is reported. The 2,2-coupled indane dimers were synthesised by coupling of the silyl enol ether of 1-indanone with the dimethyl ketal of 2-indanone. The coupled product was directly alkylated to give the racemic ketone which was reduced to the diastereoisomeric alcohols. The alcohols were separated and their relative stereochemistry was established by X-ray crystallography. These molecules demonstrate significant anti-inflammatory activity in vivo and in vitro and may represent a new class of anti-inflammatory agent.

Interplay between intramolecular and intermolecular structures of 1,1,2,2-tetrachloro-1,2-difluoroethane

Science.gov (United States)

Rovira-Esteva, M.; Murugan, N. A.; Pardo, L. C.; Busch, S.; Tamarit, J. Ll.; Pothoczki, Sz.; Cuello, G. J.; Bermejo, F. J.

2011-08-01

We report on the interplay between the short-range order of molecules in the liquid phase of 1,1,2,2-tetrachloro-1,2-difluoroethane and the possible molecular conformations, trans and gauche. Two complementary approaches have been used to get a comprehensive picture: analysis of neutron-diffraction data by a Bayesian fit algorithm and a molecular dynamics simulation. The results of both show that the population of trans and gauche conformers in the liquid state can only correspond to the gauche conformer being more stable than the trans conformer. Distinct conformer geometries induce distinct molecular short-range orders around them, suggesting that a deep intra- and intermolecular interaction coupling is energetically favoring one of the conformers by reducing the total molecular free energy.

Amino methylation of 2-R-6-R_1-imidazo-[2.1-B]-1.3.4-thiadiazole

International Nuclear Information System (INIS)

Saidov, D.K.; Rakhmonov, R.O.; Khodzhiboev, Yu.; Kukaniev, M.A.; Bandaev, S.

2015-01-01

Present article is devoted to amino methylation of 2-R-6-R_1-imidazo-[2.1-B]-1.3.4-thiadiazole. The reaction of new modifications of derivatives of imidazo-[2.1-B]-1.3.4-thiadiazoles-2-bromine-6-p-bromophenyl and 2-alkyl alkylene sulfonyl-6-phenyl imidazo--[2.1-B]-1.3.4-thiadiazole on Mannich with secondary and heterocyclic amines was studied.

(2E-3-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl-1-(2,5-dimethyl-3-thienylprop-2-en-1-one

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Salman A. Khan

2010-04-01

Full Text Available The title compound, (2E-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl-1-(2,5-dimethyl-3-thienylprop-2-en-1-one (3 was synthesized in high yield by aldol condensation of 3-acetyl-2,5-dimethylthiophene and 3,5-dimethyl-1-phenylpyrazole-4-carboxaldehyde in ethanolic NaOH at room temperature. Its structure was fully characterized by elemental analysis, IR, 1H NMR, 13C NMR and EI-MS spectral analysis.

Synthesis of [2-13C, 2-14C] 2-aminoethanol, [1-13C, 1-14C] 2-chloroethylamine, N,N'-bis([1-13C, 1-14C] 2-chloroethyl)-N-nitrosourea(BCNU) and N-([1-13C, 1-14C] 2-chloroethyl)-N-nitrosourea(CNU)

International Nuclear Information System (INIS)

Narayan, R.; Chang, C-j.

1982-01-01

[2- 13 C, 2- 14 C]2-Aminoethanol hydrochloride was prepared in good yield from Na*CN in a two step sequence by first converting the Na*CN to OHCH 2 *CN and then reducing the nitrile directly with a solution of borane-tetrahydrofuran complex. The reaction procedure was simple and the pure product could be obtained readily. Using this specifically labelled precursor, the synthesis of [1- 13 C, 1- 14 C]2-chloroethylamine hydrochloride, N-([1- 13 C, 1- 14 C]2-chloroethyl)-N-nitrosourea(CNU) and N,N'-bis([1- 13 C, 1- 14 C]2-chloroethyl)-N-nitrosourea(BCNU) in good yield without isotope scrambling was also reported. (author)

2-[4-(2-Chloroacetylphenyl]-2-methyl-1-(pyrrolidin-1-ylpropan-1-one

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Dong-mei Ren

2013-08-01

Full Text Available The asymmetric unit of the title compound, C16H20ClNO2, contains two molecules in which the dihedral angles between the benzene ring and the plane of the amide unit are 77.4 (1 and 81.1 (1°. In both molecules, the five-membered ring adopts an envelope conformation with one of the β-C atoms as the flap. In the crystal, molecules are connected via C—H...O hydrogen bonds, forming chains along the b-axis direction. These chains are further linked by C—H...π interactions, forming a three-dimensional network.

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

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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.

Metabolism of 1,2,3,4-, 1,2,3,5-, and 1,2,4,5-tetrachlorobenzene in the squirrel monkey

International Nuclear Information System (INIS)

Schwartz, H.; Chu, I.; Villeneuve, D.C.; Benoit, F.M.

1987-01-01

The metabolism of three tetrachlorobenzene isomers (TeCB) was investigated in the squirrel monkey. The animals were administered orally 6 single doses of 14 C-labeled 1,2,3,4-, 1,2,4,5-, or 1,2,3,5-tetrachlorobenzene over a 3-wk period at levels ranging from 50 to 100 mg/kg body weight (b.w) and kept in individual metabolism cages to collect urine and feces for radioassay. Approximately 38% (1,2,3,4-TeCB), 36% (1,2,3,5-TeCB), and 18% (1,2,4,5-TeCB) of the doses were excreted respectively in the feces 48 h post administration. In monkeys dosed with 1,2,3,4-TeCB, unchanged compound accounted for 50% of the fecal radioactivity. Unchanged compound accounted for more than 50% of the fecal radioactivity found in the monkeys dosed with 1,2,3,5-TeCB. The fecal metabolites were identified in both groups. No metabolites were detected in the feces of monkeys dosed with 1,2,4,5-TeCB. While the fecal route represented the major route of excretion for 1,2,3,4-TeCB, the other two isomers were eliminated exclusively in the feces. The above data in the squirrel monkey are different from those obtained with the rat and the rabbit, and demonstrate the different metabolic pathways for the isomers

1,1′-Binaphthyl-2,2′-dicarboxylic acid–urea (1/1

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Edwin Weber

2008-10-01

Full Text Available In the title co-crystal, C22H14O4·CH4N2O, the 1,1′-binaphthyl-2,2′-dicarboxylic acid (BNDA and urea molecules are connected via a system of hydrogen bonds into a chiral two-dimensional polymeric structure parallel to the (001 plane. As the crystal is centrosymmetric, it consists of alternately stacked BNDA–urea layers of opposite chirality. The urea H atoms trans to the C=O group are bonded in a chelating mode [R12(6] to the carbonyl O atom from one of the carboxylic acid groups which, in turn, acts as the donor of an O—H...O hydrogen bond to another urea molecule. The [010] chains thus formed are further connected via an R22(8 hydrogen-bond motif formed between urea and the second carboxylic acid group of BNDA.

Benzene-1,2-dicarboxylic acid–pyridinium-2-olate (1/1

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Chua-Hua Yu

2012-07-01

Full Text Available The asymmetric unit of the title compound, C5H5NO·C8H6O4, contains one o-phthalate acid molecule and one pyridin-2-ol molecule, which exists in a zwitterionic form. In the o-phthalate acid molecule, the carboxylate groups are twisted from the benzene ring by dihedral angles of 13.6 (1° and 73.1 (1°; the hydroxy H atom in the latter group is disordered over two positons in a 1:1 ratio. In the crystal, O—H...O and N—H...O hydrogen bonds link the molecules into zigzag chains in [-101].

Infrared Spectra of the 10-μm Bands of 1,2-Difluoroethane and 1,1,2-Trifluoroethane: Vibrationally Mediated Torsional Tunneling in 1,1,2-Trifluoroethane

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Stone, Stephen C.; Miller, C. Cameron; Philips, Laura A.; Andrews, A. M.; Fraser, G. T.; Pate, B. H.; Xu, Li-Hong

1995-12-01

The 3-MHz-resolution infrared spectra of the 10-μm bands of thegaucheconformer of 1,2-difluoroethane (HFC152) and theC1-symmetry conformer of 1,1,2-trifluoroethane (HFC143) have been measured using a molecular-beam electric-resonance optothermal spectrometer with a tunable microwave-sideband CO2laser source. For 1,2-difluoroethane, two bands have been studied, the ν17B-symmetry C-F stretch at 1077.3 cm-1and the ν13B-symmetry CH2rock at 896.6 cm-1. Both bands are well fit to a asymmetric-rotor Hamiltonian to better than 0.5 MHz. The ν13band is effectively unperturbed, while the ν17band is weakly perturbed, as shown by the large change in centrifugal distortion constants from the ground state values. Two bands have also been studied for 1,1,2-trifluoroethane, the ν11symmetric CF2stretch at 1077.2 cm-1and the ν13C-C stretch at 905.1 cm-1. One of the two bands, ν11, is unperturbed and fit to near the experimental precision. The ν13vibration, on the other hand, is weakly perturbed by an interaction with a nearby state. This perturbation leads to a doubling or splitting of the lines, due to a perturbation-induced lifting of the degeneracy of the symmetric and antisymmetric tunneling states associated with tunneling between the two equivalentC1forms. For theJ,Kastates studied, the splittings are as large as 37 MHz. Combining this observation with published low-resolution far-infrared measurements of torsional sequence-band and hot-band frequencies and calculations from an empirical torsional potential allows us to identify the perturbing state as ν17+ 6ν18. Here, ν17is the CF2twist and ν18is the torsion. The matrix element responsible for this interaction exchanges eight vibrational quanta!

Crystal structure of 5-{4′-[(2-{2-[2-(2-ammonioethoxyethoxy]ethoxy}ethylcarbamoyl]-4-methoxy-[1,1′-biphenyl]-3-yl}-3-oxo-1,2,5-thiadiazolidin-2-ide 1,1-dioxide: a potential inhibitor of the enzyme protein tyrosine phosphatase 1B (PTP1B

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Kasi Viswanatharaju Ruddraraju

2015-04-01

Full Text Available The title compound, C24H32N4O8S, (I, crystallizes as a zwitterion. The terminal amine N atom of the [(2-{2-[2-(2-ammonioethoxyethoxy]ethoxy}ethylcarbamoyl] side chain is protonated, while the 1,2,5-thiadiazolidin-3-one 1,1-dioxide N atom is deprotonated. The side chain is turned over on itself with an intramolecular N—H...O hydrogen bond. The 1,2,5-thiadiazolidin-3-one 1,1-dioxide ring has an envelope conformation with the aryl-substituted N atom as the flap. Its mean plane is inclined by 62.87 (8° to the aryl ring to which it is attached, while the aryl rings of the biphenyl unit are inclined to one another by 20.81 (8°. In the crystal, molecules are linked by N—H...O and N—H...N hydrogen bonds, forming slabs lying parallel to (010. Within the slabs there are C—H...O and C—H...N hydrogen bonds and C—H...π interactions present.

Methyl 2-Benzamido-2-(1H-benzimidazol-1-ylmethoxyacetate

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Alami Anouar

2012-09-01

Full Text Available The heterocyclic carboxylic α-aminoester methyl 2-benzamido-2-(1H-benzimidazol-1-ylmethoxyacetate is obtained by O-alkylation of methyl α-azido glycinate N-benzoylated with 1H-benzimidazol-1-ylmethanol.

Preparation of 1,1,2,2-tetrachloroethane and trichloroethylene labelled with radioactive chlorine

International Nuclear Information System (INIS)

Smirnova, G.E.; Shalygin, V.A.; Zel'venskij, Ya.D.; Prosyanov, N.N.

1980-01-01

The chemical synthesis of 1,1,2,2-tetrachloroethane is carried out. 1,2,2,2-tetrachloroethane is labelled with radioactive chlorine by chlorinating the mixture of cis-, transisomeres of dichlorethylene with elementary chlorine. Trichloroethylene labelled with radioactive chlorine is prepared by the effect of alkali alcohol solution on radioactive 1,1,2,2-tetrachloroethane

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

QED based on self-energy: The relativistic 2S1/2 → 1S1/2+1γ decay rates of hydrogenlike atoms

International Nuclear Information System (INIS)

Barut, A.O.; Salamin, Y.I.

1989-07-01

Within the framework of the recently advanced formulation of QED based on self-energy, we calculate the relativistic rates of the 2S 1/2 → 1S 1/2 +1γ transition in the hydrogen isoelectronic sequence for values of Z ranging between 1 and 92. We compare our results with those of Johnson (Phys. Rev. Lett. 29, 1123 (1972)) and Parpia and Johnson (Phys. Rev. A 26, 1142 (1982)) and find them to be in good agreement with both. (author). 12 refs, 1 tab

40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

Science.gov (United States)

2010-07-01

...-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1-phe-ny-lene-oxy-methyl-ene)]-bi-sox-i- rane, graft... Substances § 721.7160 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1... new uses subject to reporting. (1) The chemical substance 2-oxepanone, polymer with 4,4′(1-meth-yl-eth...

Unimolecular HCl and HF elimination reactions of 1,2-dichloroethane, 1,2-difluoroethane, and 1,2-chlorofluoroethane: assignment of threshold energies.

Science.gov (United States)

Duncan, Juliana R; Solaka, Sarah A; Setser, D W; Holmes, Bert E

2010-01-21

The recombination of CH(2)Cl and CH(2)F radicals generates vibrationally excited CH(2)ClCH(2)Cl, CH(2)FCH(2)F, and CH(2)ClCH(2)F molecules with about 90 kcal mol(-1) of energy in a room temperature bath gas. New experimental data for CH(2)ClCH(2)F have been obtained that are combined with previously published studies for C(2)H(4)Cl(2) and C(2)H(4)F(2) to define reliable rate constants of 3.0 x 10(8) (C(2)H(4)F(2)), 2.4 x 10(8) (C(2)H(4)Cl(2)), and 1.9 x 10(8) (CH(2)ClCH(2)F) s(-1) for HCl and HF elimination. The product branching ratio for CH(2)ClCH(2)F is approximately 1. These experimental rate constants are compared to calculated statistical rate constants (RRKM) to assign threshold energies for HF and HCl elimination. The calculated rate constants are based on transition-state models obtained from calculations of electronic structures; the energy levels of the asymmetric, hindered, internal rotation were directly included in the state counting to obtain a more realistic measure for the density of internal states for the molecules. The assigned threshold energies for C(2)H(4)F(2) and C(2)H(4)Cl(2) are both 63 +/- 2 kcal mol(-1). The threshold energies for CH(2)ClCH(2)F are 65 +/- 2 (HCl) and 63 +/- 2 (HF) kcal mol(-1). These threshold energies are 5-7 kcal mol(-1) higher than the corresponding values for C(2)H(5)Cl or C(2)H(5)F, and beta-substitution of F or Cl atoms raises threshold energies for HF or HCl elimination reactions. The treatment presented here for obtaining the densities of states and the entropy of activation from models with asymmetric internal rotations with high barriers can be used to judge the validity of using a symmetric internal-rotor approximation for other cases. Finally, threshold energies for the 1,2-fluorochloroethanes are compared to those of the 1,1-fluorochloroethanes to illustrate substituent effects on the relative energies of the isomeric transition states.

Poly[[μ2-2,2′-diethyl-1,1′-(butane-1,4-diyldiimidazole-κ2N3:N3′](μ2-5-hydroxyisophthalato-κ2O1:O3zinc

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Ying-Ying Liu

2011-11-01

Full Text Available In the title coordination polymer, [Zn(C8H4O5(C14H22N4]n, the ZnII cation is coordinated by an O2N2 donor set in a distorted tetrahedral geometry. The ZnII ions are linked by μ2-OH-bdc (OH-H2bdc = 5-hydroxyisophthalic acid and bbie ligands [bbie = 2,2′-diethyl-1,1′-(butane-1,4-diyldiimidazole], forming a two-dimensional layer parallel to the ab plane. The layers are further connected through intermolecular C—H...O and O—H...O hydrogen bonds, forming a three-dimensional supramolecular structure. In the bbie ligand, the two C atoms in the ethyl group are each disordered over two positions with a site-occupancy ratio of 0.69:0.31.

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

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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.

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

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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.

Fragrance material review on 1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one.

Science.gov (United States)

Scognamiglio, J; Letizia, C S; Api, A M

2013-12-01

A toxicologic and dermatologic review of 1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one when used as a fragrance ingredient is presented. 1-(2,4-Dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, sensitization, and genotoxicity data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al. (Belsito, D., Bickers, D., Bruze, M., Calow, P., Dagli, M., Fryer, A.D., Greim, H., Miyachi, Y., Saurat, J.H., Sipes, I.G., 2013. A Toxicologic and Dermatologic Assessment of Alkyl Cyclic Ketones When Used as Fragrance Ingredients (submitted for publication)) for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances. Copyright © 2013 Elsevier Ltd. All rights reserved.

Synthesis of fused 1,2,4-dithiazines and 1,2,3,5-trithiazepines.

Science.gov (United States)

Koyioni, Maria; Manoli, Maria; Koutentis, Panayiotis A

2014-10-17

Reacting (Z)-N-(4-chloro-5H-1,2,3-dithiazol-5-ylidene)-1H-pyrazol-5-amines 5 with Et2NH and then with concd H2SO4 gives 5H-pyrazolo[3,4-e][1,2,4]dithiazine-3-carbonitriles 7 in good yields (74-85%) and 6H-pyrazolo[3,4-f][1,2,3,5]trithiazepine-4-carbonitriles 9 as minor products (0-6%). Furthermore, the 1,3-dimethylpyrazole analogue 5a was transformed into the dithiazine 7a in two discrete steps, allowing the isolation of a disulfide intermediate (Z)-2-[(diethylamino)disulfan-yl]-2-[(1H-pyrazol-5-yl)imino]acetonitrile (8a). The one-pot, two-step reaction also worked with electron-rich hydroxy- and methoxy-substituted anilines. Thermolysis of the pyrazolo[3,4-e][1,2,4]dithiazines 7 gave the ring-contracted 1H-pyrazolo[3,4-d]thiazole-5-carbonitriles 6 (94-100%). With active sulfur, 1,3-dimethyl-5H-pyrazolo[3,4-e][1,2,4]dithiazine-3-carbonitrile (7a) gave 1,3-dimethyl-6H-pyrazolo[3,4-f][1,2,3,5]trithiazepine-4-carbonitrile (9a), but on prolonged reaction times, it gave 5,7-dimethyl-5H-[1,2,3]dithiazolo[4,5-b]pyrazolo[3,4-e][1,4]thiazine (13). Finally, in the absence of acid, heating a solution of (Z)-2-[(diethylamino)disulfanyl]-2-[(1,3-dimethyl-1H-pyrazol-5-yl)imino]acetonitrile (8a) gave 4,6,10,12-tetramethyl-6H-pyrazolo[3,4-f]pyrazolo[3',4':4,5]pyrimido[6,1-d][1,2,3,5]trithiazepine-8,12b(10H)-dicarbonitrile (19) (67%).

2-[1-(1-Naphthyl-1H-1,2,3-triazol-4-yl]pyridine

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Ulrich S. Schubert

2009-05-01

Full Text Available In the crystal structure of the title compound, C17H12N4, the angle between the naphthalene and 1H-1,2,3-triazole ring systems is 71.02 (4° and that between the pyridine and triazole rings is 8.30 (9°.

2,2′-{1,1′-[Butane-1,4-diylbis(oxynitrilo]diethylidyne}di-1-naphthol

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Wen-Kui Dong

2009-06-01

Full Text Available The title compound, C28H28N2O4, was synthesized by the reaction of 2-acetyl-1-naphthol with 1,4-bis(aminooxybutane in ethanol. The molecule, which lies about an inversion centre, adopts a linear structure, in which the oxime groups and naphthalene ring systems assume an anti conformation. The intramolecular interplanar distance between parallel naphthalene rings is 1.054 (3 Å. Intramolecular O—H...N hydrogen bonds are formed between the oxime nitrogen and hydroxy groups.

Synthesis and crystal structures of two α-bromoamides, (2'R,1S,2S)-N(2-bromopropanoyl)-2-amino-1-phenylpropane-1,3-diol and (2'S,5S,6S)-N(2-bromopropanoyl)-5-amino-6-phenyl-2-oxo-1,3,2-dioxathiane

International Nuclear Information System (INIS)

English, R.B.; Liddell, R.J.; Whiteley, C.G.

1987-01-01

One pair of diastereomeric bromoamides, (2'R,1S,2S)- and (2'S,1S,2S)-N(2-bromopropanoyl)-2-amino-1-phenylpropane-1,3-diol have been synthesized from ethyl 2-bromopropionate and an optically active amino-diol. The crystal structures of both were determined from single-crystal X-ray analyses. Both compounds are orthorhombic with space group P2 1 2 1 2 1 with Z = 4 in a unit cell of dimensions a 22,124(5),b 12,812(5), and c 4,886(5)A and a 15,510(5), b 9,707(5), and c 9,457(5)A. The proton chemical shifts of the groups attached to the asymmetric centre C(2'), and consequently, the identification of the configuration of the molecules, were resolved with the help of high-resolution nuclear magnetic resonance

QED based on self-energy: The relativistic 2S1/2→1S1/2+1γ decay rates of hydrogenlike atoms

International Nuclear Information System (INIS)

Barut, A.O.; Salamin, Y.I.

1991-01-01

Within the framework of the recently advanced formulation of QED based on self-energy, we calculate the relativistic rates of the 2S 1/2 →1S 1/2 +1γ transition in the hydrogen isoelectronic sequence for values of Z ranging between 1 and 92. We compare our results with those of Johnson [Phys. Rev. Lett. 29, 1123 (1972)] and Parpia and Johnson [Phys. Rev. A 26, 1142 (1982)], analytically and numerically. Although the two approaches are quite different, the formulas for decay rates are shown to be equivalent

2+1 gravity for genus >1

International Nuclear Information System (INIS)

Nelson, J.E.; Regge, T.

1991-01-01

We analysed the algebra of observables for the simple case of a genus 1 initial data surface Σ 2 for 2+1 De Sitter gravity. Here we extend the analysis to higher genus. We construct for genus 2 the group of automorphisms H of the homotopy group π 1 induced by the mapping class group. The group H induces a group D of canonical transformations on the algebra of observables which is related to the braid group for 6 threads. (orig.)

Simple and Efficient Synthesis of Racemic 2-(tert-Butoxycarbon-ylamino-2-methyl-3-(1H-1,2,4-triazol-1-ylpropanoic Acid, a New Derivative of β-(1,2,4-Triazol-1-ylalanine

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Abdelali Kerbal

2011-04-01

Full Text Available A simple synthetic approach to racemic N-tert-butyloxycarbonyl-2-methyl-3-(1H-1,2,4-triazol-1-ylalanine (5 in four steps and 68% overall yield starting from oxazoline derivative 1 is reported. This synthesis involves the alkylation of 1H-1,2,4-triazole with an O-tosyloxazoline derivative, followed by an oxazoline ring-opening reaction and oxidation of the N-protected β‑aminoalcohol by potassium permanganate.

SYNTHESIS OF 1,2 FUSED SYSTEMS BASED ON THE 3-ARYLIDENE-5-PHENYL-1,2-DIHYDRO-3H-1,4- BENZODIAZEPINE-2-ONES

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V. I. Pavlovsky

2014-12-01

Full Text Available By the reaction of 7-bromo-5-aryl-1,2-dihydro-3H-1,4-benzodiazepine-2-ones with Lawesson reagent, 7-bromo-5-aryl-1,2-dihydro-3H-1,4-benzodiazepine-2-tiones were synthesized from which 3-arylidene-7-bromo-2-hydrazino-5-phenyl-3H-1,4-benzodiazepines were obtained by the reaction with hydrazine hydrate. The condensation of 3-arylidene-7-bromo-2-hydrazino-5-phenyl-3H-1,4-benzodiazepines with triethylorthoformate (triethylorthoacetate or formic acid (acetic acid gave 4-arylidene-8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-а][1,4]-benzodiazepines. Latter were also synthesized by the reaction of 7-bromo-5-aryl-1,2-dihydro-3H-1,4-benzodiazepine-2-tiones with acetylhydrazine. 4-Arylidene-8-bromo-6-phenyl-4H-[1,2,3,4] tetrazolo[1,5-а][1,4]-benzodiazepines were obtained by the reaction of 3-arylidene-7-bromo-2-hydrazino-5-phenyl-3H-1,4-benzodiazepines with sodium nitrite.

Crystal structure of (1S,2R-2-hydroxy-1,2-diphenylethan-1-aminium (S-2-azaniumylbutanedioate monohydrate

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Isao Fujii

2017-12-01

Full Text Available The title diastereomeric salt, formed between 2-amino-1,2-diphenylethanol (ADE and aspartic acid (ASP, C14H16NO+·C4H6NO4−·H2O, crystallizes as a monohydrate. The 1,2-diphenylethyl group in the cation has a cis conformation, and the aspartic acid anion is in the zwitterionic form. In the crystal, the ASP anions are linked via N—H...O hydrogen bonds to form a 21 helix along the b-axis direction. The helices are linked by the ADE cations via O—H...O and N—H...O hydrogen bonds, forming layers parallel to the bc plane. There are channels in the layers that are occupied by water molecules, which link to both the anions and cations via Owater—H...O and N—H...Owater hydrogen bonds. There are also C—H...O and C—H...π interactions present within the layers.

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

Synthesis and antimicrobial activity of chromone-linked 2-pyridone fused with 1,2,4-triazoles, 1,2,4-triazines and 1,2,4-triazepines ring systems

International Nuclear Information System (INIS)

Ali, Tarik El-Sayed; Ibrahim, Magdy Ahmed

2010-01-01

Three series of novel fused nitrogen heterocyclic systems such as 1,2,4-triazolo[1,5-a ] pyridines (5-7 and 9), pyrido[1,2-b][1,2,4]triazines (10, 11, 13 and 15), and pyrido[1,2-b][1,2,4]triazepines (17, 18, 20 and 22) linked with a chromone moiety were synthesized from the key intermediate 1,6-diamino-(6-chloro-4-oxo-4H-chromen-3-yl)-2-oxo-1,2-dihydropyridine-3,5- dicarbonitrile (4) with some electrophilic reagents. The structures of the novel compounds were established by elemental analyses and spectral data. All the products were also screened in vitro for their antimicrobial activity. Compounds 7, 9 and 15 showed the highest activities when compared with the reference drugs. (author)

Microwave assisted synthesis and antimicrobial activity of novel 1-[1/2-(1-Benzyl-1H-[1,2,3]triazol-4-ylmethoxy-naphthalen-2/1-yl]-3-(1-phenyl-3-aryl-1H-pyrazol-4-yl-propenones

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Dongamanti Ashok

2015-06-01

Full Text Available A series of novel 1-[1/2-(1-Benzyl-1H-[1,2,3]triazol-4-ylmethoxy-naphthalen-2/1-yl]-3-(1-phenyl-3-aryl-1H-pyrazol-4-yl-propenones were design and synthesized by Click reaction followed by Claisen-Schmidt condensation under microwave irradiation and conventional heating methods. The structures of newly synthesized compounds have been established on the basis of elemental analysis, IR, 1H & 13C NMR and mass spectral data. All the compounds were screened for their antimicrobial activity.

MERRA 2D IAU Diagnostic, Surface Fluxes, Time Average 1-hourly (2/3x1/2L1) V5.2.0

Data.gov (United States)

National Aeronautics and Space Administration — The MAT1NXFLX or tavg1_2d_flx_Nx data product is the MERRA Data Assimilation System 2-Dimensional surface turbulence flux diagnostic that is time averaged...

Novel routes to 1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazines and 5,6,9,10,11,11a-hexahydro-8H-pyrido[1,2-a]pyrrolo[2,1-c]pyrazines.

Science.gov (United States)

Katritzky, Alan R; Jain, Ritu; Xu, Yong-Jiang; Steel, Peter J

2002-11-15

Condensation reactions of benzotriazole and 2-(pyrrol-1-yl)-1-ethylamine (1) with formaldehyde and glutaric dialdehyde, respectively, afforded intermediates 2 and 6. Subsequent nucleophilic substitutions of the benzotriazole group in 2 and 6 with Grignard reagents, sodium cyanide, and sodium borohydride gave 1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazines 3a-e, 4, 5 and 5,6,9,10,11,11a-hexahydro-8H-pyrido[1,2-a]pyrrolo[2,1-c]pyrazines 7a-c, 8, 9, respectively, in good yields.

7-{[2-(4-Hydroxyphenylmethylidene]amino}-1,3-thiazol-4-yl-2-(methoxyiminoacetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-ylsulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

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Ghulam Fareed

2012-05-01

Full Text Available Novel 7-{[2-(4-hydroxyphenylmethylidene]amino}-1,3-thiazol-4-yl-2-(methoxyiminoacetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-ylsulfanyl]methyl}-8-oxo-5-thia-1azabicyclo [4.2.0]oct-2-ene-2-carboxylic acid was prepared by condensation of ceftriaxone disodium (1 with 4-hydroxybenzaldehyde (2 in ethanol under reflux conditions for 3–4 h. The structure of synthesized compound was elucidated using LCMS, ¹H-NMR, and CHN techniques.

(1R,2R-N,N′-Bis(ferrocenylmethyl-1,2-diphenylethane-1,2-diamine

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Yi Guo

2010-08-01

Full Text Available The title compound, [Fe2(C5H52(C26H26N2], was synthesized from a chiral diamine and ferrocenecarboxaldehyde and subsequent reduction with NaBH4. It has two chiral centers which both exhibit an R configuration. Two ferrocene groups are present in the molecular structure, with their cyclopentadienyl ring planes showing an almost perpendicular arrangement [dihedral angle 88.6 (1°].

Photosynthesis-Inhibiting Activity of 1-[(2-Chlorophenylcarbamoyl]- and 1-[(2-Nitrophenylcarbamoyl]naphthalen-2-yl Alkylcarbamates

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Tomas Gonec

2017-07-01

Full Text Available Eight 1-[(2-chlorophenylcarbamoyl]naphthalen-2-yl alkylcarbamates and eight 1-[(2-nitrophenylcarbamoyl]naphthalen-2-yl alkylcarbamates were tested for their activity related to the inhibition of photosynthetic electron transport (PET in spinach (Spinacia oleracea L. chloroplasts. The PET-inhibiting activity of the compounds was relatively low; the corresponding IC50 values ranged from 0.05 to 0.664 mmol/L; and the highest activity within the series of compounds was observed for 1-[(2-chlorophenyl-carbamoyl]naphthalen-2-yl propylcarbamate. It has been proven that the compounds are PET-inhibitors in photosystem II. Despite rather low PET-inhibiting activities, primary structure-activity trends can be discussed.

DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide

Science.gov (United States)

Zacharias, Adway Ouseph; Varghese, Anitha; Akshaya, K. B.; Savitha, M. S.; George, Louis

2018-04-01

A novel triazole derivative 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide was synthesized and subjected to density functional theory (DFT) studies employing B3LYP/6-31+G(d,p) basis set. Characterization was done by FT-IR, Raman, mass, 1H NMR and 13C NMR spectroscopic analyses. The stability of the molecule was evaluated from NBO studies. Delocalization of electron charge density and hyper-conjugative interactions were accountable for the stability of the molecule. The dipole moment (μ), mean polarizabilty (△α) and first order hyperpolarizability (β) of the molecule were calculated. Molecular electrostatic potential studies, HOMO-LUMO and thermodynamic properties were also determined. HOMO and LUMO energies were experimentally determined by Cyclic Voltammetry.

Crystal structures of the 2:2 complex of 1,1′-(1,2-phenylenebis(3-m-tolylurea and tetrabutylammonium chloride or bromide

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Chao Huang

2017-09-01

Full Text Available The title compounds, tetrabutylammonium chloride–1,1′-(1,2-phenylenebis(3-m-tolylurea (1/1, C16H36N+·Cl−·C22H22N4O2 or [(n-Bu4N+·Cl−(C22H22N4O2] (I and tetrabutylammonium bromide–1,1′-(1,2-phenylenebis(3-m-tolylurea (1/1, C16H36N+·Br−·C22H22N4O2 or [(n-Bu4N+·Br−(C22H22N4O2] (II, both comprise a tetrabutylammonium cation, a halide anion and an ortho-phenylene bis-urea molecule. Each halide ion shows four N—H...X (X = Cl or Br interactions with two urea receptor sites of different bis-urea moieties. A crystallographic inversion centre leads to the formation of a 2:2 arrangement of two halide anions and two bis-urea molecules. In the crystals, the dihedral angle between the two urea groups of the bis-urea molecule in (I [defined by the four N atoms, 165.4 (2°] is slightly smaller than that in (II [167.4 (2°], which is probably due to the smaller ionic radius of chloride compared to bromide.

Liquid-air partition coefficients of 1,1-difluoroethane (HFC152a), 1,1,1-trifluoroethane (HFC143a), 1,1,1,2-tetrafluoroethane (HFC134a), 1,1,1,2,2-pentafluoroethane (HFC125) and 1,1,1,3,3-pentafluoropropane (HFC245fa).

Science.gov (United States)

Ernstgård, Lena; Lind, Birger; Andersen, Melvin E; Johanson, Gunnar

2010-01-01

Blood-air and tissue-blood coefficients (lambda) are essential to characterize the uptake and disposition of volatile substances, e.g. by physiologically based pharmacokinetic (PBPK) modelling. Highly volatile chemicals, including many hydrofluorocarbons (HFC) have low solubility in liquid media. These characteristics pose challenges for determining lambda values. A modified head-space vial equilibrium method was used to determine lambda values for five widely used HFCs. The method is based on automated head-space gas chromatography and injection of equal amount of chemical in two head-space vials with identical air phase volumes but different volumes of the liquid phase. The liquids used were water (physiological saline), fresh human blood, and olive oil. The average lambda values (n = 8) were as follows: 1,1-difluoroethane (HFC152a) - 1.08 (blood-air), 1.11 (water-air) and 5.6 (oil-air); 1,1,1-trifluoroethane (HFC143a) - 0.15, 0.15 and 1.90; 1,1,1,2-tetrafluoroethane (HFC134a) - 0.36, 0.35 and 3.5; 1,1,1,2,2-pentafluoroethane (HFC125) - 0.083, 0.074 and 1.71; and 1,1,1,3,3-pentafluoropropane (HFC245fa) - 0.62, 0.58 and 12.1. The lambda values appeared to be concentration-independent in the investigated range (2-200 ppm). In spite of the low lambda values, the method errors were modest, with coefficients of variation of 9, 11 and 10% for water, blood and oil, respectively.

Ranked solutions of the matric equation A1X1=A2X2

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A. Duane Porter

1980-01-01

Full Text Available Let GF(pz denote the finite field of pz elements. Let A1 be s×m of rank r1 and A2 be s×n of rank r2 with elements from GF(pz. In this paper, formulas are given for finding the number of X1,X2 over GF(pz which satisfy the matric equation A1X1=A2X2, where X1 is m×t of rank k1, and X2 is n×t of rank k2. These results are then used to find the number of solutions X1,…,Xn, Y1,…,Ym, m,n>1, of the matric equation A1X1…Xn=A2Y1…Ym.

Synthesis and Antibacterial Activities of Novel 2,5-Diphenylindolo[2,3-e] Pyrazolo[1',5':3",4"]pyrimido[2",1"-c] [1,2,4]triazines

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Mohamed G. Marei

2011-12-01

Full Text Available The formation of (E-3-{2-(2,5-diphenylpyrazolo[1,5-c]pyrimidin-7-ylhydrazono}indolin-2-ones 3 has been achieved by condensation of equimolar amounts of 7-hydrazino-2,5-diphenylpyrazolo[1,5-c]pyrimidine (1 and isatin (or isatin derivatives 2 at room temperature. The (E-products could be isomerized into corresponding the (Z-3 isomers. Reactions of the latter fused heterocyclic hydrazones towards different electro-philic reagents yielded the corresponding 3-substituted derivatives 4–7. Dehydrative cyclisation of the hydrazones 3 using phosphorus oxychloride afforded the 2,5-diphenyl- indolo[2,3-e]pyrazolo[1',5':3",4"]pyrimido[2",1"-c][1,2,4] triazines 13. The polyfused heterocyclic ring system 13 underwent electrophilic substitution reactions at position 4 rather than at position 3. The 3-bromo isomer of 17 was prepared by a sequence of reactions starting from 2,5-diphenylpyrazolo[1,5-c]pyrimidine-7(6H-thione (11. The orientation of the electrophilic attack was supported by spectroscopic and chemical evidence. Some of the synthesized compounds were found to possess slight to moderate activity against the microorganisms Bacillus subtilis, Micrococcus luteus, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa.

High-resolution Lyman-alpha filtergrams of the sun

Science.gov (United States)

Bonnet, R. M.; Decaudin, M.; Bruner, E. C., Jr.; Acton, L. W.; Brown, W. A.

1980-01-01

The results of an experiment, conducted jointly by the Lockheed Palo Alto Research Laboratory and the Laboratoire de Physique Stellaire et Planetaire du CNRS, which investigated the transition-region plasma and the geometry of coronal active regions, in relation to models of the high-temperature layers, are presented. A Black Brant rocket was used to obtain 1-arc sec resolution L-alpha pictures of the sun, which revealed small scale features not seen previously at this wavelength, that delineate the geometry of the magnetic field in the chromosphere and in the corona. It is concluded that these observations might provide a new way of observing the upper chromosphere and corona, and that they provide direct evidence of the inhomogeneous character of the chromosphere and of the dominant role of the magnetic field

Photochemistry of 1 and 2-(2-methylphenyl)-1,6-heptadiene. [4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

Energy Technology Data Exchange (ETDEWEB)

Barrows, R.D.; Hornback, J.M.

1982-01-01

In an attempt to synthesize partially saturated phenanthrene derivatives by an intramolecular Diels-Alder reaction between a photochemically produced o-xylylene (diene) and a tethered dienophile, it was found that 1 and 2 underwent a photochemically allowed (2 + 2) cycloaddition. Irradiation of 1 gave 6-(2-methylphenyl)bicyclo(3.2.0)heptane in 86% yield. Upon irradiation of 2, a benzvalene rearrangement of 2 first took place, producing the meta isomer 2-(3-methylphenyl)-1,6-heptadiene, followed by a (2 + 2) photocycloaddition giving 1-(3-methylphenyl)bicyclo(3.2.0)heptane in 15% yield. Direct irradiation of 2-(3-methylphenyl)-1,6-heptadiene gave the same bicyclo derivative as 2 in 34% yield. Examination of the fluorescence spectra of 1 and 2 in comparison with 1-(2-methylphenyl)propene and 2-(2-methylphenyl)-1-butene, respectively, has shown that 1 may be biased toward (2 + 2) cycloaddition where 2 is not biased toward (2 + 2) photocycloization. Attempts to produce 4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene by an intramolecular Diels-Alder reaction of the o-xylylene produced by irradiation of 3 will also be described.

Remarks on surfaces with $c_1^2 =2\\chi -1$ having non-trivial 2-torsion

OpenAIRE

MURAKAMI, Masaaki

2013-01-01

We shall show that any complex minimal surface of general type with $c_1^2 = 2\\chi -1$ having non-trivial 2-torsion divisors, where $c_1^2$ and $\\chi$ are the first Chern number of a surface and the Euler characteristic of the structure sheaf respectively, has the Euler characteristic $\\chi$ not exceeding 4. Moreover, we shall give a complete description for the surfaces of the case $\\chi =4$, and prove that the coarse moduli space for surfaces of this case is a unirational variety of dimensi...

Fragrance material review on 1-[5(or 6)-methyl-7(or 8)-1-(methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]ethan-1-one.

Science.gov (United States)

Scognamiglio, J; Letizia, C S; Api, A M

2013-12-01

A toxicologic and dermatologic review of 1-[5(Or 6)-Methyl-7(or 8)-1-(methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]ethan-1-one when used as a fragrance ingredient is presented. 1-[5(Or 6)-Methyl-7(or 8)-1-(methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]ethan-1-one is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 1-[5(Or 6)-Methyl-7(or 8)-1-(methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]ethan-1-one were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, mucous membrane (eye) irritation, skin sensitization, phototoxicity, photoallergy, and genotoxicity, data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al., Belsito, D., Bickers, D., Bruze, M., Calow, P., Dagli, M., Fryer, A.D., Greim, H., Miyachi, Y., Saurat, J.H., Sipes, I.G., 2013. A Toxicologic and Dermatologic Assessment of Alkyl Cyclic Ketones When Used as Fragrance Ingredients. (submitted for publication)). for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances. Copyright © 2013 Elsevier Ltd. All rights reserved.

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

Sphingosine 1-phosphate (S1P) induces COX-2 expression and PGE2 formation via S1P receptor 2 in renal mesangial cells.

Science.gov (United States)

Völzke, Anja; Koch, Alexander; Meyer Zu Heringdorf, Dagmar; Huwiler, Andrea; Pfeilschifter, Josef

2014-01-01

Understanding the mechanisms of sphingosine 1-phosphate (S1P)-induced cyclooxygenase (COX)-2 expression and prostaglandin E2 (PGE2) formation in renal mesangial cells may provide potential therapeutic targets to treat inflammatory glomerular diseases. Thus, we evaluated the S1P-dependent signaling mechanisms which are responsible for enhanced COX-2 expression and PGE2 formation in rat mesangial cells under basal conditions. Furthermore, we investigated whether these mechanisms are operative in the presence of angiotensin II (Ang II) and of the pro-inflammatory cytokine interleukin-1β (IL-1β). Treatment of rat and human mesangial cells with S1P led to concentration-dependent enhanced expression of COX-2. Pharmacological and molecular biology approaches revealed that the S1P-dependent increase of COX-2 mRNA and protein expression was mediated via activation of S1P receptor 2 (S1P2). Further, inhibition of Gi and p42/p44 MAPK signaling, both downstream of S1P2, abolished the S1P-induced COX-2 expression. In addition, S1P/S1P2-dependent upregulation of COX-2 led to significantly elevated PGE2 levels, which were further potentiated in the presence of Ang II and IL-1β. A functional consequence downstream of S1P/S1P2 signaling is mesangial cell migration that is stimulated by S1P. Interestingly, inhibition of COX-2 by celecoxib and SC-236 completely abolished the migratory response. Overall, our results demonstrate that extracellular S1P induces COX-2 expression via activation of S1P2 and subsequent Gi and p42/p44 MAPK-dependent signaling in renal mesangial cells leading to enhanced PGE2 formation and cell migration that essentially requires COX-2. Thus, targeting S1P/S1P2 signaling pathways might be a novel strategy to treat renal inflammatory diseases. © 2013.

40 CFR 721.8145 - Propane,1,1,1,2,2,3,3-heptafluoro-3-methoxy-.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Propane,1,1,1,2,2,3,3-heptafluoro-3-methoxy-. 721.8145 Section 721.8145 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... significant new uses are: (i) Industrial, commercial, and consumer activities. Requirements as specified § 721...

Object Permanence in 3 1/2- and 4 1/2-Month-Old Infants.

Science.gov (United States)

Baillargeon, Renee

1987-01-01

Three experiments test object permanenece in 3 1/2- and 4 1/2-month-old infants, and use an impossible-possible-habituation event format. The 4 1/2-month-olds, and the 3 1/2-month-olds who were fast habituators, look reliably longer at the impossible than at the possible event. Results seriously question Piaget's (1954) claims regarding the age at…

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.

Synthesis of (+-)-[1,1'-15N2, 2'-13C]-trans-3'-methylnicotine

International Nuclear Information System (INIS)

Sirimanne, S.R.; Maggio, V.L.; Patterson, D.G. Jr.

1992-01-01

The synthesis of (±)- [1,1'- 15 N 2 , 2'- 13 C]-trans-3'-methylnicotine is reported. 15 N-3-Bromopyridine obtained from bromination of pyridine was formylated with nBuLi/[carbonyl- 13 C]-methyl formate. The resulting 15 n-Pyridine-3-[ 13 C-carbonyl]-carboxaldehyde was reacted with 15 N-methylamine and then the resulting Schiff's base was condensed with succinic anhydride to give (±)- [1,1'- 15 N 2 , 5'- 13 C]-trans-4'-carboxycotinine. Reduction with lithium aluminum hydride and mesylation followed by reduction with Zn/NaI gave (±)-[1,1'- 15 N 2 , 2'- 13 C]-trans-3'-methylnicotine. (Author)

MERRA 2D IAU Diagnostic, Single Level Meteorology, Time Average 1-hourly (2/3x1/2L1) V5.2.0

Data.gov (United States)

National Aeronautics and Space Administration — The MAT1NXSLV or tavg1_2d_slv_Nx data product is the MERRA Data Assimilation System 2-Dimensional atmospheric single-level diagnostics that is time averaged...

Phenazine–naphthalene-1,5-diamine–water (1/1/2

Directory of Open Access Journals (Sweden)

Maria Gdaniec

2009-12-01

Full Text Available The asymmetric unit of the title compound, C12H8N2·C10H10N2·2H2O, contains one half-molecule of phenazine, one half-molecule of naphthalene-1,5-diamine and one water molecule. The phenazine and naphthalene-1,5-diamine molecules are located on inversion centers. The water molecules serve as bridges between the naphthalene-1,5-diamine molecules and also between the naphthalene-1,5-diamine and phenazine molecules. The naphthalene-1,5-diamine and water molecules are connected via N—H...O and O—H...N hydrogen bonds, forming a T4(2 motif. They are arranged into a two-dimensional polymeric structure parallel to (10overline{1} in which the water molecule is a single donor and a double acceptor, whereas the amino group is a double donor and a single acceptor in the hydrogen bonding. These two-dimensional assemblies alternate with the layers of phenazine molecules arranged into a herringbone motif. Each phenazine molecule is hydrogen bonded to two water molecules and thus a three-dimensional framework of hydrogen-bonded molecules is generated.

Neutron investigation of Ru-doped Nd1/2Ca1/2MnO3. Comparison with Cr-doped Nd1/2Ca1/2MnO3

International Nuclear Information System (INIS)

Moritomo, Yutaka; Nonobe, Toshihiko; Machida, Akihiko; Ohoyama, Kenji

2002-01-01

Lattice and magnetic properties are investigated for 3% Ru- and Cr-doped Nd 1/2 Ca 1/2 MnO 3 . The parent Nd 1/2 Ca 1/2 MnO 3 is a charge-ordered insulator (T CO =250K). With decreasing temperature below ≅210K, these compounds are separated into two perovskite phases, that is, the long-c and short-c phases. The long-c region shows a ferromagnetic transition at T C ≅210K for the Ru-doped compound and ≅130K for the Cr-doped compound, while the short-c region shows antiferromagnetic transition at T N ≅150K for Ru and ≅110K for Cr. We discuss the origin of the enhanced T C for the Ru-doped compound in terms of the effective one-electron bandwidth W of the e g -band. (author)

Magnetic anisotropy of cobalt nanoparticle 2D arrays grown on corrugated MnF{sub 2}(1 1 0) and CaF{sub 2}(1 1 0) surfaces

Energy Technology Data Exchange (ETDEWEB)

Baranov, D.A., E-mail: dbaranov@mail.ioffe.ru [Ioffe Physical-Technical Institute, Russian Academy of Sciences, 26 Polytechnicheskaya str., St. Petersburg 194021 (Russian Federation); Krichevtsov, B.B.; Gastev, S.V.; Banschikov, A.G.; Fedorov, V.V. [Ioffe Physical-Technical Institute, Russian Academy of Sciences, 26 Polytechnicheskaya str., St. Petersburg 194021 (Russian Federation); Koshmak, K.V. [Ioffe Physical-Technical Institute, Russian Academy of Sciences, 26 Polytechnicheskaya str., St. Petersburg 194021 (Russian Federation); Dipartimento di Ingegneria dei Materiali e dell’Ambiente, Università di Modena e Reggio Emilia, Via Vignolese 905, 41100 Modena (Italy); Suturin, S.M.; Sokolov, N.S. [Ioffe Physical-Technical Institute, Russian Academy of Sciences, 26 Polytechnicheskaya str., St. Petersburg 194021 (Russian Federation)

2013-02-15

Cobalt nanoparticle 2D arrays with different effective thicknesses of cobalt layer (2 nm < d{sub eff} < 10 nm) were grown by molecular beam epitaxy on CaF{sub 2}(1 1 0)/Si(0 0 1) and MnF{sub 2}(1 1 0)/CaF{sub 2}(1 1 0)/Si(0 0 1) substrates with corrugated morphology of the surface. Surface morphology analysis showed that for effective thickness of cobalt layer d{sub eff} = 5 nm the lateral dimensions of cobalt islands are about 5–10 nm and the distances between the islands differs in a half along and across the grooves. In both types of the heterostructures the shape of hysteresis loops measured by LMOKE depend on orientation of in-plane magnetic field relative to the direction of the grooves. The azimuthal dependence of coercive field H{sub c} in Co/CaF{sub 2}(1 1 0)/Si(0 0 1) structures corresponds to Stoner–Wohlfarth model's predictions, which takes into account the anisotropy of individual particles. In contrast to that, in Co/MnF{sub 2}(1 1 0)/CaF{sub 2}(1 1 0)/Si(0 0 1) structures these dependences are analogous to those predicted by the model based on account of magnetic–dipole interaction between particles which are placed in chains (chain-of-spheres-model). Possible explanations of the difference in magnetic anisotropy are suggested.

Ethane-1,1,2-trisphosphonic acid hemihydrate.

Science.gov (United States)

Delain-Bioton, Lise; Lohier, Jean François; Villemin, Didier; Sopková-de Oliveira Santos, Jana; Hix, Gary; Jaffrès, Paul Alain

2008-02-01

Ethane-1,1,2-trisphosphonic acid crystallizes as a hemihydrate, C(2)H(9)O(9)P(3).0.5H(2)O, in which the water O atom lies on an inversion centre in the space group P2(1)/c. The acid component, which contains a short but noncentred O-H...O hydrogen bond, adopts a gauche conformation. The acid components are linked by an extensive series of O-H...O hydrogen bonds to form layers, which are linked into pairs by the water molecules.

Metabolism of the hydrochlorofluorocarbon 1,2-dichloro-1,1-difluoroethane.

Science.gov (United States)

Harris, J W; Anders, M W

1991-01-01

1,2-Dichloro-1,1-difluoroethane (HCFC-132b) is a potential substitute for some ozone-depleting chlorofluorocarbons and a model for other 1,1,1,2-tetrahaloethanes under consideration as chlorofluorocarbon substitutes. Male Fischer 344 rats were given 10 mmol/kg HCFC-132b dissolved in corn oil by intraperitoneal injection. An NMR assay for covalent binding of HCFC-132b metabolites to liver proteins was negative, whereas binding was observed in halothane-treated rats. Total urinary metabolites excreted by rats given HCFC-132b during the first 24 h amounted to 1.8 +/- 0.1% of the injected dose, as determined by 19F NMR. During the first 6 h, metabolites of HCFC-132b corresponding to 2-chloro-2,2-difluoroethyl glucuronide, unknown metabolite A, chlorodifluoroacetic acid, and chlorodifluoroacetaldehyde hydrate [both free and conjugated (unknown metabolite B)] were excreted in urine in the approximate ratio 100:9:3:7, respectively. Metabolite A is apparently an O-conjugate of 2-chloro-2,2-difluoroethanol; unconjugated 2-chloro-2,2-difluoroethanol was not detected in urine. The 19F NMR spectrum of metabolite B indicates the formation of a hemiacetal of chlorodifluoroacetaldehyde. Repeated exposure of rats to HCFC-132b significantly increased both the rate of chlorodifluoroacetic acid excretion and the relative fraction of the HCFC-132b dose excreted as chlorodifluoroacetic acid in urine. Incubation of HCFC-132b with rat hepatic microsomes yielded chlorodifluoroacetaldehyde hydrate as the only fluorinated product. The in vitro metabolism of HCFC-132b was increased in microsomes from pyridine-treated rats as compared with control rats, and HCFC-132b metabolism was inhibited by p-nitrophenol, indicating that the cytochrome P-450 isoform IIE1 is largely responsible for the initial hydroxylation of HCFC-132b.

Performance comparison of 2-1-3, 1-3 and 1-3-2 piezoelectric composite transducers by finite element method

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Y. Sun

2018-03-01

Full Text Available 1-3 type, 1-3-2 type and 2-1-3 type piezoelectric composites are three proper smart materials for the design and manufacture of ultrasonic transducers. They have been proposed in different stages but possess similar properties. Compared with the initial 1-3 type composite, 1-3-2 composite is of higher mechanical stability. Compared with 1-3-2 composite, 2-1-3 composite has lower manufacturing difficulty. In this paper, a comparative study on these three composites in terms of receiving transducer material properties is presented. Finite element method (FEM has been adopted to calculate longitudinal velocity, thickness electromechanical coupling coefficient and voltage receiving sensitivity. It is concluded that for a large aspect ratio α=1, the performance of 2-1-3 composite transducer is much better than that of 1-3 and 1-3-2 composite transducers. The thickness electromechanical coupling coefficient of 2-1-3 composite transducer is about 5.58 times that of 1-3 composite transducer and 7.42 times that of 1-3-2 composite transducer. The voltage receiving sensitivity at 2 kHz of 2-1-3 composite transducer is 13.1 dB higher than that of 1-3-2 composite transducer and 12.3 dB higher than that of 1-3 composite transducer.

Interstrand cross-linking of DNA by 1,3-bis(2-chloroethyl)-1-nitrosourea and other 1-(2-haloethyl)-1-nitrosoureas.

Science.gov (United States)

Kohn, K W

1977-05-01

Bifunctional alkylating agents are known to cross-link DNA by simultaneously alkylating two guanine residues located on opposite strands. Despite this apparent requirement for bifunctionality, 1-(2-chloroethyl)-1-nitrosoureas bearing a single alkylating function were found to cross-link DNA in vitro. Cross-linking was demonstrated by showing inhibition of alkali-induced strand separation. Extensive cross-linking was observed in DNA treated with 1-(2-chloroethyl)-1-nitrosourea, 1,3-bis-(2-chloroethyl)-1-nitrosourea, and 1-(2-chloroethyl(-3-cyclohexyl-1-nitrosourea. The reaction occurs in two steps, an intital binding followed by a second step which can proceed after removal of unbound drug. It is suggested that the first step is chloroethylation of a nucleophilic site on one strand and that the second step involves displacement of Cl- by a nucleophilic site on the opposite strand, resulting in an ethyl bridge between the strands. Consistent with this possibility, 1-(2-fluoroethyl)-3-cyclohexyl-1-nitrosourea produced much less cross-linking, as expected from the known low activity of F-, compared with Cl-, as leaving group. 1-Methyl-1-nitrosourea, which is known to depurinate DNA, produced no detectable cross-linking.

40 CFR 721.10086 - Ethane, 2-(difluoromethoxy)-1,1,1-trifluoro-.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Ethane, 2-(difluoromethoxy)-1,1,1... Specific Chemical Substances § 721.10086 Ethane, 2-(difluoromethoxy)-1,1,1-trifluoro-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as ethane, 2...

Bis[1-(3-cyanobenzylpyridinium] bis(1,2-dicyanoethene-1,2-dithiolatonickelate(II

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Hai-Bao Duan

2011-01-01

Full Text Available In the ionic title complex, (C13H11N22[Ni(C4N2S22], the NiII ion is located on an inversion centre so the asymmetric unit contains one-half [Ni(mnt2]2− dianion (mnt2− is maleonitriledithiolate and one 1-(3-cyanobenzylpyridinium cation ([CNBzPy]+. The NiII ion in the [Ni(mnt2]2− anion is coordinated by four S atoms of two mnt2− ligands, and exhibits square-planar coordination geometry. In the [CNBzPy]+ cation, the benzene and pyridine rings are twisted with respect to the C/C/N plane incorporating the methylene C atom that links them. The crystal structure is stabilized by Coulombic interactions.

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

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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°.

Crystal structure of 2-(thiophen-2-yl)-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl) ethenyl]benzamide: N,N-dimethylformamide (1 : 1)

Energy Technology Data Exchange (ETDEWEB)

Sharma, P. [University of Jammu, X-ray Crystallography Laboratory, Department of Physics (India); Subbulakshmi, K. N.; Narayana, B. [Mangalore University, Department of Chemistry (India); Sarojini, B. K. [Mangalore University, Industrial Chemistry Division, Department of Studies in Chemistry (India); Kant, R., E-mail: rkant.ju@gmail.com [University of Jammu, X-ray Crystallography Laboratory, Department of Physics (India)

2016-03-15

The title compound, 2-(thiophen-2-yl)-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)ethenyl] benzamide:N,N-dimethylformamide (1: 1), (C{sub 15}H{sub 11}N{sub 3}O{sub 2}S{sub 2} · C{sub 3}H{sub 7}NO), was synthesized, and its structure was established by spectral analysis and X-ray diffraction studies. The compound crystallizes in the monoclinic space group P2{sub 1}/n with a = 10.8714(7), b = 9.0497(5), c = 19.8347(13) Å, β = 91.093(5)°, Z = 4. The crystal structure is stabilized by N–H···S, C–H···O and N–H···O hydrogen bonds. The π···π interactions are also observed between the rings.

Ion chemistry of 1H-1,2,3-triazole.

Science.gov (United States)

Ichino, Takatoshi; Andrews, Django H; Rathbone, G Jeffery; Misaizu, Fuminori; Calvi, Ryan M D; Wren, Scott W; Kato, Shuji; Bierbaum, Veronica M; Lineberger, W Carl

2008-01-17

A combination of experimental methods, photoelectron-imaging spectroscopy, flowing afterglow-photoelectron spectroscopy and the flowing afterglow-selected ion flow tube technique, and electronic structure calculations at the B3LYP/6-311++G(d,p) level of density functional theory (DFT) have been employed to study the mechanism of the reaction of the hydroxide ion (HO-) with 1H-1,2,3-triazole. Four different product ion species have been identified experimentally, and the DFT calculations suggest that deprotonation by HO- at all sites of the triazole takes place to yield these products. Deprotonation of 1H-1,2,3-triazole at the N1-H site gives the major product ion, the 1,2,3-triazolide ion. The 335 nm photoelectron-imaging spectrum of the ion has been measured. The electron affinity (EA) of the 1,2,3-triazolyl radical has been determined to be 3.447 +/- 0.004 eV. This EA and the gas-phase acidity of 2H-1,2,3-triazole are combined in a negative ion thermochemical cycle to determine the N-H bond dissociation energy of 2H-1,2,3-triazole to be 112.2 +/- 0.6 kcal mol-1. The 363.8 nm photoelectron spectroscopic measurements have identified the other three product ions. Deprotonation of 1H-1,2,3-triazole at the C5 position initiates fragmentation of the ring structure to yield a minor product, the ketenimine anion. Another minor product, the iminodiazomethyl anion, is generated by deprotonation of 1H-1,2,3-triazole at the C4 position, followed by N1-N2 bond fission. Formation of the other minor product, the 2H-1,2,3-triazol-4-ide ion, can be rationalized by initial deprotonation of 1H-1,2,3-triazole at the N1-H site and subsequent proton exchanges within the ion-molecule complex. The EA of the 2H-1,2,3-triazol-4-yl radical is 1.865 +/- 0.004 eV.

Crystal structures of three co-crystals of 1,2-bis-(pyridin-4-yl)ethane with 4-alk-oxy-benzoic acids: 4-eth-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), 4-n-propoxybenzoic acid-1,2-bis(pyridin-4-yl)ethane (2/1) and 4-n-but-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1).

Science.gov (United States)

Tabuchi, Yohei; Gotoh, Kazuma; Ishida, Hiroyuki

2015-11-01

The crystal structures of three hydrogen-bonded co-crystals of 4-alk-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), namely, 2C9H10O3·C12H12N2, (I), 2C10H12O3·C12H12N2, (II), and 2C11H14O3·C12H12N2, (III), have been determined at 93, 290 and 93 K, respectively. In (I), the asymmetric unit consists of one 4-eth-oxy-benzoic acid mol-ecule and one half-mol-ecule of 1,2-bis-(pyridin-4-yl)ethane, which lies on an inversion centre. In (II) and (III), the asymmetric units each comprise two crystallographically independent 4-alk-oxy-benzoic acid mol-ecules and one 1,2-bis-(pyridin-4-yl)ethane mol-ecule. In each crystal, the two components are linked by O-H⋯N hydrogen bonds, forming a linear hydrogen-bonded 2:1unit of the acid and the base. Similar to the structure of 2:1 unit of (I), the units of (II) and (III) adopt nearly pseudo-inversion symmetry. The 2:1 units of (I), (II) and (III) are linked via C-H⋯O hydrogen bonds, forming tape structures.

Crystal structure of (E-3-(2,4-dimethoxyphenyl-1-(1-hydroxynaphthalen-2-ylprop-2-en-1-one

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Dongsoo Koh

2014-09-01

Full Text Available In the title compound, C21H18O4, the C=C bond of the central enone group adopts an E conformation. The dihedral angle formed by the benzene ring and the naphthalene ring system is 6.60 (2°. The methoxy groups on the benzene ring are essentially coplanar with the ring; the C—C—O—C torsion angles being 1.6 (2 and −177.1 (1°. The hydroxy group attached to the naphthalene ring is involved in an intramolecular O—H...O hydrogen bond. The relative conformation of the two double bonds in the enone group is s-cisoid. In the crystal, weak C—H...O hydrogen bonds link the molecules into chains propagating along [010].

1-[3-(2-Nitrophenyl-5-phenyl-2-pyrazolin-1-yl]ethanone

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Huan-Mei Guo

2010-07-01

Full Text Available The title compound, C17H15N3O3, was prepared from 1-(2-nitrophenyl-3-phenylprop-2-en-1-one and hydrazine. The dihedral angle between the benzene and phenyl rings is 74.55 (2°. The pyrazoline ring is in a slight envelope conformation with the C atom bonded to the phenyl ring forming the flap. In the crystal structure, weak intermolecular C—H...O hydrogen bonds connect molecules into chains along [100].

4-(Prop-2-yn-1-yloxybenzene-1,2-dicarbonitrile

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Yee Jan Chin

2012-07-01

Full Text Available In the title compound, C11H6N2O, the complete molecule is generated by the application of crystallographic twofold symmetry (the molecule is disordered about this axis. The prop-2-yn-1-yl residue is slightly twisted out of the plane of the benzene ring [C—O—C—C torsion angle = 173.1 (3°] and is orientated away from the nitrile substituents. In the crystal, supramolecular chains along the a axis, arising from C—H...N interactions, are connected into stacks along the c axis by π–π interactions between the benzene rings [centroid–centroid distance = 3.6978 (6 Å = length of the c axis].

1-(2-Chlorobenzyloxy-3-[1,2,3]triazol-1-yl-propan-2-ol Derivatives: Synthesis, Characterization, and DFT-Based Descriptors Analysis

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Eloisa Román-Maldonado

2017-01-01

Full Text Available A novel series of 1-(2-chlorobenzyloxy-3-[1,2,3]triazol-1-yl-propan-2-ol derivatives was designed and synthesized using copper catalyzed alkyne-azide cycloaddition in the key step. Theoretical investigation of molecular and electronic properties by means of global and local reactivity indexes of the synthetized compounds was carried out, using DFT (Density Functional Theory at PBEPBE/6-31++G⁎⁎ level.

Densities, excess molar volumes, and refractive indices of 1,1,2,2-tetrabromoethane and 1-alkanols binary mixtures

International Nuclear Information System (INIS)

Al-Hayan, M.N.M.; Al-Bader, Maher A.M.

2006-01-01

Densities, excess molar volumes, refractive indices, and changes in refractive index on mixing for (1,1,2,2-tetrabromoethane + 1-pentanol, or 1-hexanol, or 1-heptanol, or 1-octanol, or 1-decanol) have been determined at T = 293.15 K and at T = 303.15 K. The excess molar volumes and changes in refractive index have been fitted to Redlich-Kister polynomials. The effect of the chain length of the 1-alkanol on the excess molar volume and the change in the refractive index of its mixtures with 1,1,2,2-tetrabromoethane are discussed. In addition, the refractive indices are compared with calculated values using mixing rules proposed by several authors, and a good agreement is obtained

Densities, excess molar volumes, and refractive indices of 1,1,2,2-tetrachloroethane and 1-alkanols binary mixtures

International Nuclear Information System (INIS)

Al-Hayan, M.N.M.

2006-01-01

Densities, excess molar volumes, refractive indices, and changes in refractive index on mixing for 1,1,2,2-tetrachloroethane + 1-pentanol, or 1-hexanol, or 1-heptanol, or 1-octanol, or 1-decanol have been determined at T = (293.15 and 303.15) K. The excess molar volumes and changes in refractive index have been fitted to Redlich-Kister polynomials. The effect of the chain length of the 1-alkanol on the excess molar volume and the change in the refractive index of its mixtures with 1,1,2,2-tetrachloroethane was discussed. In addition, the refractive indices were compared with calculated values using mixing rules proposed by several authors, and a very good agreement was obtained

Genetic polymorphisms of cytochrome P450-1A2 (CYP1A2 among Emiratis.

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Mohammad M Al-Ahmad

Full Text Available Cytochrome P450 1A2 (CYP1A2 is one of the CYP450 mixed-function oxidase system that is of clinical importance due to the large number of drug interactions associated with its induction and inhibition. In addition, significant inter-individual differences in the elimination of drugs metabolized by CYP1A2 enzyme have been observed which are largely due to the highly polymorphic nature of CYP1A2 gene. However, there are limited studies on CYP1A2 phenotypes and CYP1A2 genotypes among Emiratis and thus this study was carried out to fill this gap. Five hundred and seventy six non-smoker Emirati subjects were asked to consume a soft drink containing caffeine (a non-toxic and reliable probe for predicting CYP1A2 phenotype and then provide a buccal swab along with a spot urine sample. Taq-Man Real Time PCR was used to determine the CYP1A2 genotype of each individual. Phenotyping was carried out by analyzing the caffeine metabolites using High Performance Liquid Chromatography (HPLC analysis. We found that 1.4%, 16.3% and 82.3% of the Emirati subjects were slow, intermediate and rapid CYP1A2 metabolizers, respectively. In addition, we found that 1.4% of the subjects were homozygote for derived alleles while 16.1% were heterozygote and 82.5% were homozygote for the ancestral allele. The genotype frequency of the ancestral allele, CYP1A2*1A/*1A, is the highest in this population, followed by CYP1A2 *1A/*1C and CYP1A2 *1A/*1K genotypes, with frequencies of 0.825, 0.102 and 0.058, respectively. The degree of phenotype/genotype concordance was equal to 81.6%. The CYP1A2*1C/*1C and CYP1A2*3/*3 genotypes showed significantly the lowest enzyme phenotypic activity. The frequency of slow activity CYP1A2 enzyme alleles is very low among Emiratis which correlates with the presence of low frequencies of derived alleles in CYP1A2 gene.

Improved high-voltage performance of LiNi1/3Co1/3Mn1/3O2 cathode with Tris(2,2,2-trifluoroethyl) phosphite as electrolyte additive

International Nuclear Information System (INIS)

Wang, Long; Ma, Yulin; Li, Qin; Cui, Yingzhi; Wang, Panpan; Cheng, Xinqun; Zuo, Pengjian; Du, Chunyu; Gao, Yunzhi

2017-01-01

Tris(2,2,2-trifluoroethyl) phosphite (TTFEP) is investigated as an electrolyte additive to improve the electrochemical performance of LiNi 1/3 Co 1/3 Mn 1/3 O 2 cathode at high operating voltage (4.6 V). Charge/discharge measurements demonstrate that TTFEP is effective to improve the cycling stability and rate capability of LiNi 1/3 Co 1/3 Mn 1/3 O 2 cathode. The capacity retention of LiNi 1/3 Co 1/3 Mn 1/3 O 2 /Li cell with 1% TTFEP-containing electrolyte reaches up to 85.4% after 100 cycles at 0.5C (1C = 160 mA g −1 ), while that of the cell with the baseline electrolyte (1 M LiPF 6 in EC/DMC electrolyte) only remains 74.2%. Moreover, the discharge capacity of the cathode with 1% TTFEP-containing electrolyte could maintain around 112.0 mAh g −1 at 4C. Based on the characterization of electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS), a protective interphase film formed on the cathode surface can be found due to the preferential oxidation of TTFEP, which inhibits the electrolyte decomposition and mitigates the cathode structural destruction, leading to the improved electrochemical performance of LiNi 1/3 Co 1/3 Mn 1/3 O 2 cathode at high voltage.

MERRA 2D IAU Ocean Surface Diagnostic, Single Level, Time Avg 1-hr (2/3x1/2L1) V5.2.0

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National Aeronautics and Space Administration — The MAT1NXOCN or tavg1_2d_ocn_Nx data product is the MERRA Data Assimilation System 2-Dimensional ocean surface single-level diagnostics that is time averaged...

Novel 2,3-Dihydro-1H-pyrrolo[3,2,1-ij]quinazolin-1-ones: Synthesis and Biological Evaluation

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Malose J. Mphahlele

2016-12-01

Full Text Available Herein we describe the synthesis and evaluation of a series of novel 2,3-dihydro-1H-pyrrolo[3,2,1-ij]quinazolin-1-ones for in vitro cytotoxicity against three human cancer cell lines as well as for potential antimalarial activity against the chloroquine-sensitive strain 3D7 of Plasmodium falciparum. The title compounds were prepared via PdCl2-mediated endo-dig cyclization of 2-aryl-8-(arylethynyl-6-bromo-2,3-dihydroquinazolin-4(1H-ones. The latter were prepared, in turn, via initial Sonogashira cross-coupling of 2-amino-5-bromo-3-iodobenzamide with aryl acetylenes followed by boric acid-mediated cyclocondensation of the intermediate 2-amino-3-(arylethynyl-5-bromobenzamides with benzaldehyde derivatives. The 2,3-dihydro-1H-pyrrolo[3,2,1-ij]quinazolin-1-ones 4a–k were evaluated for potential in vitro cytotoxicity against the breast (MCF-7, melanoma (B16 and endothelioma (sEnd.2 cell lines. All of the compounds except 4h and 4i were found to be inactive against the three cancer cell lines. Compound 4h substituted with a 4-methoxyphenyl and 4-fluorophenyl groups at the 3- and 5-positions was found to exhibit significant cytotoxicity against the three cancer cell lines. The presence of phenyl and 3-chlorophenyl groups at the 3- and 5-posiitons of the pyrroloquinazolinone 4i, on the other hand, resulted in significant cytotoxicity against vascular tumour endothelial cells (sEnd.2, but reduced activity against the melanoma (B16 and breast cancer (MCF-7 cells except at higher concentrations. The 2,3-dihydro-1H-pyrrolo[3,2,1-ij]quinazolin-1-ones 4a–l were found to be inactive against the chloroquine sensitive 3D7 strain of Plasmodium falciparum.

New Synthesis, Structure and Analgesic Properties of Methyl 1-R-4-Methyl-2,2-Dioxo-1H-2λ6,1-Benzothiazine-3-Carboxylates

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Liliana Azotla-Cruz

2017-01-01

Full Text Available According to the principles of the methodology of bioisosteric replacements a series of methyl 1-R-4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylates has been obtained as potential analgesics. In addition, a fundamentally new strategy for the synthesis of compounds of this chemical class involving the introduction of N-alkyl substituent at the final stage in 2,1-benzothiazine nucleus already formed has been proposed. Using nuclear magnetic resonance (NMR spectroscopy, mass spectrometry and X-ray diffraction analysis it has been proven that in the DMSO/K2CO3 system the reaction of methyl 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate and alkyl halides leads to formation of N-substituted derivatives with good yields regardless of the structure of the alkylating agent. The peculiarities of NMR (1Н and 13С spectra of the compounds synthesized, their mass spectrometric behavior and the spatial structure are discussed. In N-benzyl derivative the ability to form a monosolvate with methanol has been found. According to the results of the pharmacological testing conducted on the model of the thermal tail-flick it has been determined that replacement of 4-ОН-group in methyl 1-R-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylates for the methyl group is actually bioisosteric since all methyl 1-R-4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylates synthesized demonstrated a statistically significant analgesic effect. The majority of the substances can inhibit the thermal pain response much more effective than piroxicam in the same dose. Under the same conditions as an analgesic the N-methyl-substituted analog exceeds not only piroxicam, but more active meloxicam as well. Therefore, it deserves in-depth biological studies on other experimental models.

MERRA 2D IAU Diagnostic, Vertical Integrals and Budget Terms, Instantaneous 1-hourly (2/3x1/2L1) V5.2.0

Data.gov (United States)

National Aeronautics and Space Administration — The MAI1NXINT or inst1_2d_int_Nx data product is the MERRA Data Assimilation System 2-Dimensional vertical integral that is Instantaneous single-level at the native...

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

Directory of Open Access Journals (Sweden)

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°.

Atomic structure of CaF2/MnF2-Si(1 1 1) superlattices from X-ray diffraction

International Nuclear Information System (INIS)

Alcock, Simon G.; Nicklin, C.L.; Howes, P.B.; Norris, C.A.; Kyutt, R.N.; Sokolov, N.S.; Yakovlev, N.L.

2007-01-01

X-ray reflectivity and non-specular crystal truncation rod scans have been used to determine the three-dimensional atomic structure of the buried CaF 2 -Si(1 1 1) interface and ultrathin films of MnF 2 and CaF 2 within a superlattice. We show that ultrathin films of MnF 2 , below a critical thickness of approximately four monolayers, are crystalline, pseudomorphic, and adopt the fluorite structure of CaF 2 . High temperature deposition of the CaF 2 buffer layer produces a fully reacted, CaF 2 -Si(1 1 1) type-B interface. The mature, 'long' interface is shown to consist of a partially occupied layer of CaF bonded to the Si substrate, followed by a distorted CaF layer. Our atomistic, semi-kinematical scattering method extends the slab reflectivity method by providing in-plane structural information

MERRA 2D IAU Diagnostic, Radiation Surface and TOA, Time Average 1-hourly (2/3x1/2L1) V5.2.0

Data.gov (United States)

National Aeronautics and Space Administration — The MAT1NXRAD or tavg1_2d_rad_Nx data product is the MERRA Data Assimilation System 2-Dimensional surface and TOA radiation flux that is time averaged single-level...

(E-2-((4R,5R-5-((Benzyloxymethyl-2,2-dimethyl-1,3-dioxolan-4-ylbut-2-ene-1,4-diol

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Carlos R. Carreras

2010-04-01

Full Text Available The synthesis of (E-2-((4R,5R-5-((benzyloxymethyl-2,2-dimethyl-1,3-dioxolan-4-ylbut-2-ene-1,4-diol by a one-step reduction of the appropriate 2-substituted butenolide is reported. Product characterization was carried out by IR, 1H NMR, 13C NMR, MS, elemental analysis and optical rotation.

[N,N-Bis(2-aminoethylethane-1,2-diamine](ethane-1,2-diaminenickel(II thiosulfate trihydrate

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Beatrix Seidlhofer

2012-02-01

Full Text Available The title compound, [Ni(C2H8N2(C6H18N4]S2O3·3H2O, was accidentally synthesized under solvothermal conditions applying [Ni(en3]Cl2 (en is ethane-1,2-diamine as the Ni source. The asymmetric unit consists of one discrete [Ni(tren(en]2+ complex [tren is N,N-bis(2-aminoethylethane-1,2-diamine] in which the Ni2+ cation is sixfold coordinated within a slightly distorted octahedron, one thiosulfate anion and three water molecules. In the crystal, the complex cations, anions and water molecules are linked by an intricate hydrogen-bonding network. One C atom of the tren ligand, as well as one O atom of a water molecule, are disordered over two sites and were refined using a split model (occupancy ratios = 0.85:15 and 0.60:0.40, respectively.

Internal rotation for predicting conformational population of 1,2-difluorethane and 1,2-dichloroethane

Energy Technology Data Exchange (ETDEWEB)

Venâncio, Mateus F. [Laboratório de Química Computacional e Modelagem Molecular, Departamento de Química, ICEx, Universidade Federal de Minas Gerais, Campus Universitário, 31.270-901 Belo Horizonte, MG (Brazil); Dos Santos, Hélio F. [Núcleo de Estudos em Química Computacional (NEQC), Departamento de Química, ICE, Universidade Federal de Juiz de Fora (UFJF), Campus Universitário, Martelos, Juiz de Fora, MG 36036-330 (Brazil); De Almeida, Wagner B., E-mail: wbdealmeida@gmail.com [Laboratório de Química Computacional (LQC), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense, Campus do Valonguinho, Centro, Niterói, RJ CEP: 24020-141 (Brazil)

2016-06-15

Highlights: • Contribution of internal rotation to Gibbs free energy estimated using the quantum pendulum model. • Theoretical prediction of conformational population of 1,2-difluorethane and 1,2-dichloroethane. • The predicted populations are in excellent agreement with experimental gas phase data available. • QPM model account for low vibrational frequency modes effect on thermodynamic calculation. • Caution is needed when the RR–HO approach has to be used in conformational analysis studies. - Abstract: The contribution of internal rotation to the thermal correction of Gibbs free energy (ΔG) is estimated using the quantum pendulum model (QPM) to solve the characteristic Schrödinger equation. The procedure is applied to theoretical prediction of conformational population of 1,2-difluorethane (1,2-DFE) and 1,2-dichloroethane (1,2-DCE) molecules. The predicted population for the anti form was 37% and 75%, for 1,2-DFE and 1,2-DCE respectively, in excellent agreement with experimental gas phase data available, 37 ± 5% and 78 ± 5%. These results provide great support to the use of the QPM model to account for the low vibrational frequency modes effect on the calculation of thermodynamic properties.

Synthesis and two-electron redox behavior of diazuleno[2,1-a:1,2-c]naphthalenes.

Science.gov (United States)

Ito, Shunji; Nomura, Akiko; Morita, Noboru; Kabuto, Chizuko; Kobayashi, Hirokazu; Maejima, Seiko; Fujimori, Kunihide; Yasunami, Masafumi

2002-10-18

The Diels-Alder reaction of di-2-azulenylacetylene with tetraphenylcyclopentadienone afforded 7,8,9,10-tetraphenyldiazuleno[2,1-a:1,2-c]naphthalene in one pot via autoxidation of the presumed 1,2-di-2-azulenylbenzene derivative. In contrast, a similar reaction of bis(1-methoxycarbonyl-2-azulenyl)acetylene with tetraphenylcyclopentadienone gave the 1,2-di-2-azulenylbenzene derivative. The following cyclodehydrogenation reaction of the benzene derivative with iron(III) chloride afforded diazuleno[2,1-a:1,2-c]naphthalene 6,11-bismethoxycarbonyl derivative. The redox behavior of these novel diazuleno[2,1-a:1,2-c]naphthalenes was examined by cyclic voltammetry (CV). These compounds exhibited two-step oxidation waves at +0.22 to +0.71 V upon CV, which revealed the formation of a radical cation and dication stabilized by the fused two azulene rings under the electrochemical oxidation conditions. Since the 1,2-di-2-azulenylbenzene derivative was oxidized at higher oxidation potentials (+0.83 and +1.86 V), the fusion of the two azulene rings to naphthalene increased electron-donating properties because of the formation of a closed-shell dicationic structure. Formation of the radical cation was characterized by UV-vis spectroscopy under the electrochemical oxidation conditions, although no evidence was obtained for the presumed dication under the conditions of the UV-vis spectroscopy measurement.

Involvement of IGF-1 and MEOX2 in PI3K/Akt1/2 and ERK1/2 pathways mediated proliferation and differentiation of perivascular adipocytes

International Nuclear Information System (INIS)

Liu, Ping; Kong, Feng; Wang, Jue; Lu, Qinghua; Xu, Haijia; Qi, Tonggang; Meng, Juan

2015-01-01

Perivascular adipocyte (PVAC) proliferation and differentiation were closely involved in cardiovascular disease. We aimed to investigate whether phosphatidylinositol 3-kinase (PI3K) and mitogen-activated protein kinase (MAPK) signaling pathways enhance PVAC functions activated by insulin-like growth factor 1(IGF-1) and suppressed by mesenchyme homeobox 2 (MEOX2). In this study, PVACs from primary culture were cultured and induced to differentiate. Cell viability assays demonstrated that IGF-1 promoted PVAC proliferation and differentiation. However MEOX2 counteracted these IGF-1-mediated actions. Flow Cytometry revealed that IGF-1 increased S phase cells and decreased apoptosis; however, MEOX2 decreased S phase cells, increased G0–G1 phase cells, and promoted apoptosis. During PVAC proliferation and differentiation, IGF-1 activated PI3K/Akt1/2 and ERK1/2 signaling pathways, upregulated the expression of these signaling proteins and FAS, and increased PVAC lipid content. In contrast, MEOX2 constrained the phosphorylation of ERK1/2 and Akt1/2 protein, down-regulated these signaling molecules and FAS, and decreased PVAC lipid content. Instead, MEOX2 knockdown enhanced the ERK1/2 and Akt1/2 phosphorylation, augmented the expression of these signaling molecules and FAS, and increased PVAC lipid content. Our findings suggested that PI3K/Akt1/2 and ERK1/2 activation mediated by IGF-1 is essential for PVAC proliferation and differentiation, and MEOX2 is a promising therapeutic gene to intervene in the signaling pathways and inhibit PVAC functions. - Highlights: • IGF-1 activated PI3K/Akt2 and ERK1/2 pathways to mediate PVAC proliferation and differentiation. • The expression of ERK1, ERK 2, PI3K, Akt1 and Akt2 showed different change trends between PVAC proliferation and differentiation. • MEOX2 effectively expressed in PVAC, increased early and late cellular apoptosis, and inhibited its proliferation. • MEOX2 depressed PVAC differentiation and FAS expression

Involvement of IGF-1 and MEOX2 in PI3K/Akt1/2 and ERK1/2 pathways mediated proliferation and differentiation of perivascular adipocytes

Energy Technology Data Exchange (ETDEWEB)

Liu, Ping, E-mail: lping@sdu.edu.cn [Department of Cardiology, The Second Hospital of Shandong University, No. 247, Beiyuan Road, Shandong, Jinan 250033 (China); Kong, Feng; Wang, Jue [Central Laboratory, The Second Hospital of Shandong University, Shandong, Jinan 250033 (China); Lu, Qinghua [Department of Cardiology, The Second Hospital of Shandong University, No. 247, Beiyuan Road, Shandong, Jinan 250033 (China); Xu, Haijia [Department of Cardiology, Wendeng Central Hospital of Weihai City, Shandong, Weihai 264400 (China); Qi, Tonggang [Central Laboratory, The Second Hospital of Shandong University, Shandong, Jinan 250033 (China); Meng, Juan [Department of Cardiology, The Second Hospital of Shandong University, No. 247, Beiyuan Road, Shandong, Jinan 250033 (China)

2015-02-01

Perivascular adipocyte (PVAC) proliferation and differentiation were closely involved in cardiovascular disease. We aimed to investigate whether phosphatidylinositol 3-kinase (PI3K) and mitogen-activated protein kinase (MAPK) signaling pathways enhance PVAC functions activated by insulin-like growth factor 1(IGF-1) and suppressed by mesenchyme homeobox 2 (MEOX2). In this study, PVACs from primary culture were cultured and induced to differentiate. Cell viability assays demonstrated that IGF-1 promoted PVAC proliferation and differentiation. However MEOX2 counteracted these IGF-1-mediated actions. Flow Cytometry revealed that IGF-1 increased S phase cells and decreased apoptosis; however, MEOX2 decreased S phase cells, increased G0–G1 phase cells, and promoted apoptosis. During PVAC proliferation and differentiation, IGF-1 activated PI3K/Akt1/2 and ERK1/2 signaling pathways, upregulated the expression of these signaling proteins and FAS, and increased PVAC lipid content. In contrast, MEOX2 constrained the phosphorylation of ERK1/2 and Akt1/2 protein, down-regulated these signaling molecules and FAS, and decreased PVAC lipid content. Instead, MEOX2 knockdown enhanced the ERK1/2 and Akt1/2 phosphorylation, augmented the expression of these signaling molecules and FAS, and increased PVAC lipid content. Our findings suggested that PI3K/Akt1/2 and ERK1/2 activation mediated by IGF-1 is essential for PVAC proliferation and differentiation, and MEOX2 is a promising therapeutic gene to intervene in the signaling pathways and inhibit PVAC functions. - Highlights: • IGF-1 activated PI3K/Akt2 and ERK1/2 pathways to mediate PVAC proliferation and differentiation. • The expression of ERK1, ERK 2, PI3K, Akt1 and Akt2 showed different change trends between PVAC proliferation and differentiation. • MEOX2 effectively expressed in PVAC, increased early and late cellular apoptosis, and inhibited its proliferation. • MEOX2 depressed PVAC differentiation and FAS expression

Fragrance material review on 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one.

Science.gov (United States)

Scognamiglio, J; Letizia, C S; Api, A M

2013-12-01

A toxicologic and dermatologic review of 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one when used as a fragrance ingredient is presented. 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one were evaluated then summarized and includes physical properties data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al. (Belsito, D., Bickers, D., Bruze, M., Calow, P., Dagli, M., Fryer, A.D., Greim, H., Miyachi, Y., Saurat, J.H., Sipes, I.G., 2013. A Toxicologic and Dermatologic Assessment of Alkyl Cyclic Ketones when used as fragrance ingredients. Submitted for publication) for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances. Copyright © 2013 Elsevier Ltd. All rights reserved.

1-[(Oxiran-2-ylmethyl]-3-phenyl-1,2-dihydroquinoxalin-2-one

Directory of Open Access Journals (Sweden)

Nadeem Abad

2018-04-01

Full Text Available The asymmetric unit of the title compound, C17H14N2O2, consists of two independent molecules differing mainly in the orientations of the phenyl and oxirane substituents. In the first molecule, the dihedral angle between the dihydroquinoxaline ring system and phenyl ring is 28.4 (2° and the N—C—C—O torsion angle is 87.8 (5°; corresponding data for the second molecule are 23.1 (2 and −85.6 (5°, respectively. In the crystal, offset π-stacking interactions between the dihydroquinoxaline moieties form oblique stacks, which are connected into layers parallel to the bc plane by C—H...O hydrogen bonds and C—H...π(ring interactions. Additional C—H...π(ring interactions tie the layers together. The model was refined as a two-component twin.

40 CFR 721.3248 - Ethane, 1,2,2- trichlorodifluoro-.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Ethane, 1,2,2- trichlorodifluoro-. 721... Substances § 721.3248 Ethane, 1,2,2- trichlorodifluoro-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as ethane, 1,2,2-trichlorodifluoro- (CAS No...

The effect of the head group on branched-alkyl chain surfactants in glycolipid/n-octane/water ternary system.

Science.gov (United States)

Nainggolan, Irwana; Radiman, Shahidan; Hamzah, Ahmad Sazali; Hashim, Rauzah

2009-10-01

Two novel glycolipids have been synthesized and their phase behaviour studied. They have been characterized using FT-IR, FAB and 13C NMR and 1H NMR to ensure the purity of novel glycolipids. The two glycolipids are distinguished based on the head group of glycolipids (monosaccharide/glucose and disaccharide/maltose). These two novel glycolipids have been used as surfactant to perform two phase diagrams. Phase behaviours that have been investigated are 2-hexyldecyl-beta-D-glucopyranoside (2-HDG)/n-octane/water ternary system and 2-hexyldecyl-beta-D-maltoside (2-HDM)/n-octane/water ternary system. SAXS and polarizing optical microscope have been used to study the phase behaviours of these two surfactants in ternary phase diagram. Study of effect of the head group on branched-alkyl chain surfactants in ternary system is a strategy to derive the structure-property relationship. For comparison, 2-HDM and 2-HDG have been used as surfactant in the same ternary system. The phase diagram of 2-hexyldecyl-beta-D-maltoside/n-octane/water ternary system exhibited a Lalpha phase at a higher concentration regime, followed with two phases and a micellar solution region in a lower concentration regime. The phase diagram of 2-HDG/water/n-octane ternary system shows hexagonal phase, cubic phase, rectangular ribbon phase, lamellar phase, cubic phase as the surfactant concentration increase.

Coexpression of voltage-dependent calcium channels Cav1.2, 2.1a, and 2.1b in vascular myocytes

DEFF Research Database (Denmark)

Andreasen, Ditte; Friis, Ulla G; Uhrenholt, Torben R

2006-01-01

Voltage-dependent Ca2+ channels Cav1.2 (L type) and Cav2.1 (P/Q type) are expressed in vascular smooth muscle cells (VSMCs) and are important for the contraction of renal resistance vessels. In the present study we examined whether native renal VSMCs coexpress L-, P-, and Q-type Ca2+ currents...... microscopy revealed expression of both channels in all of the smooth muscle cells. Whole-cell patch clamp on single preglomerular VSMCs from mice showed L-, P-, and Q-type currents. Blockade of the L-type currents by calciseptine (20 nmol/L) inhibited 35.6+/-3.9% of the voltage-dependent Ca2+ current......-type and P-type channels inhibited 58.0+/-11.8%, and simultaneous inhibition of L-, P-, and Q-type channels led to blockade (88.7+/-5.6%) of the Ca2+ current. We conclude that aortic and renal preglomerular smooth muscle cells express L-, P-, and Q-type voltage-dependent Ca2+ channels in the rat and mouse....

Elimination mechanisms of Br2+ and Br+ in photodissociation of 1,1- and 1,2-dibromoethylenes using velocity imaging technique

International Nuclear Information System (INIS)

Hua Linqiang; Zhang Bing; Lee, Wei-Bin; Chao, Meng-Hsuan; Lin, King-Chuen

2011-01-01

Elimination pathways of the Br 2 + and Br + ionic fragments in photodissociation of 1,2- and 1,1-dibromoethylenes (C 2 H 2 Br 2 ) at 233 nm are investigated using time-of-flight mass spectrometer equipped with velocity ion imaging. The Br 2 + fragments are verified not to stem from ionization of neutral Br 2 , that is a dissociation channel of dibromoethylenes reported previously. Instead, they are produced from dissociative ionization of dibromoethylene isomers. That is, C 2 H 2 Br 2 is first ionized by absorbing two photons, followed by the dissociation scheme, C 2 H 2 Br 2 + + hv→Br 2 + + C 2 H 2 . 1,2-C 2 H 2 Br 2 gives rise to a bright Br 2 + image with anisotropy parameter of -0.5 ± 0.1; the fragment may recoil at an angle of ∼66 deg. with respect to the C = C bond axis. However, this channel is relatively slow in 1,1-C 2 H 2 Br 2 such that a weak Br 2 + image is acquired with anisotropy parameter equal to zero, indicative of an isotropic recoil fragment distribution. It is more complicated to understand the formation mechanisms of Br + . Three routes are proposed for dissociation of 1,2-C 2 H 2 Br 2 , including (a) ionization of Br that is eliminated from C 2 H 2 Br 2 by absorbing one photon, (b) dissociation from C 2 H 2 Br 2 + by absorbing two more photons, and (c) dissociation of Br 2 + . Each pathway requires four photons to release one Br + , in contrast to the Br 2 + formation that involves a three-photon process. As for 1,1-C 2 H 2 Br 2 , the first two pathways are the same, but the third one is too weak to be detected.

2-(1,3-Dioxoisoindolin-2-ylacetic acid–N′-[(E-2-methoxybenzylidene]pyridine-4-carbohydrazide (1/1

Directory of Open Access Journals (Sweden)

Shaaban K. Mohamed

2012-08-01

Full Text Available In the title 1:1 cocrystal, C10H7NO4·C14H13N3O2, molecules are linked by intermolecular C—H...O, N—H...O and O—H...N hydrogen bonds, forming a three-dimensional network. In addition, π–π stacking interactions [with centroid–centroid distances of 3.5723 (19 and 3.6158 (18 Å] are observed.

(+-Chlorido[(1,2,3,4-η;κP2′-2′-diphenylphosphanyl-2-diphenylphosphoryl-1,1′-binaphthyl]rhodium(I methanol monosolvate

Directory of Open Access Journals (Sweden)

Hans-Joachim Drexler

2012-03-01

Full Text Available In the title complex, [RhCl(C44H32OP2]·CH3OH, the RhI ion is coordinated by a naphthyl group of a partially oxidized 2,2′-bis(diphenylphosphanyl-1,1′-binaphthyl (BINAP ligand in a η4 mode, one P atom of the diphenylphosphanyl group and one Cl atom. The P=O group does not interact with the RhI ion but accepts an O—H...O hydrogen bond from the methanol solvent molecule.

4,4,4-trifluoro-3-(indole-3-)butyric acid promotes root elongation in Lactuca sativa independent of ethylene synthesis and pH

Science.gov (United States)

Zhang, Nenggang; Hasenstein, Karl H.

2002-01-01

We studied the mode of action of 4,4,4-trifluoro-3- (indole-3-) butyric acid (TFIBA), a recently described root growth stimulator, on primary root growth of Lactuca sativa L. seedlings. TFIBA (100 micromoles) promoted elongation of primary roots by 40% in 72 h but inhibited hypocotyl growth by 35%. TFIBA induced root growth was independent of pH. TFIBA did not affect ethylene production, but reduced the inhibitory effect of ethylene on root elongation. TFIBA promoted root growth even in the presence of the ethylene biosynthesis inhibitor L-alpha-(2-aminoethoxyvinyl)glycine. TFIBA and the ethylene-binding inhibitor silver thiosulphate (STS) had a similar effect on root elongation. The results indicate that TFIBA-stimulated root elongation was neither pH-dependent nor related to inhibition of ethylene synthesis, but was possibly related to ethylene action.

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)

3-Methyl-1-(prop-2-en-1-ylquinoxalin-2(1H-one

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Youssef Ramli

2010-07-01

Full Text Available In the molecule of the title compound, C12H12N2O, the quinoxaline ring is planar with an r.m.s. deviation of 0.007 (15 Å. The dihedral angle between the quinoxaline and propenyl planes is 82.1 (2°. The crystal packing is stabilized by offset π–π stacking between the quinoxaline rings [centroid–centroid distance = 3.8832 (9 Å].

1-(4-Bromobenzoyl-2-phenylpyrrolidine-2-carboxamide

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Vahan Martirosyan

2008-03-01

Full Text Available In the title compound, C18H17BrN2O2, which is a potential human immunodeficiency virus type 1 (HIV-1 non-nucleoside reverse transcriptase inhibitor, the pyrrolidine ring exhibits an envelope conformation. In the crystal structure, intermolecular N—H...O hydrogen bonds [N...O = 2.861 (3 Å] link the molecules into centrosymmetric dimers.

Toxicology, occurrence and risk characterisation of the chloropropanols in food: 2-monochloro-1,3-propanediol, 1,3-dichloro-2-propanol and 2,3-dichloro-1-propanol.

Science.gov (United States)

Andres, Susanne; Appel, Klaus E; Lampen, Alfonso

2013-08-01

Great attention has been paid to chloropropanols like 3-monochloro-1,2-propanediol and the related substance glycidol due to their presence in food and concerns about their toxic potential as carcinogens. The other chloropropanols 2-monochloro-1,3-propanediol, 1,3-dichloro-2-propanol and 2,3-dichloro-1-propanol have been found in certain foods, but occurrence data are generally limited for these compounds. 1,3-dichloro-2-propanol has the most toxicological relevance showing clear carcinogenic effects in rats possibly via a genotoxic mechanism. The dietary exposure to 1,3-dichloro-2-propanol is quite low. Calculated "Margins of Exposure" values are above 10,000. It is concluded that the 1,3-dichloro-2-propanol exposure is of low concern for human health. The toxicology of 2,3-dichloro-1-propanol has not been adequately investigated. Its toxicological potential regarding hepatotoxic effects seems to be lower than that of 1,3-dichloro-2-propanol. Limited data show that 2,3-dichloro-1-propanol occurs only in trace amounts in food, indicating that exposure to 2,3-dichloro-1-propanol seems to be also of low concern for human health. The dietary 2-monochloro-1,3-propanediol burden appears to be lower than that of 3-monochloro-1,2-propanediol. An adequate risk assessment for 2-monochloro-1,3-propanediol cannot be performed due to limited data on the toxicology and occurrence in food. This article reviews the relevant information about the toxicology, occurrence and dietary exposure to the chloropropanols 2-monochloro-1,3-propanediol, 1,3-dichloro-2-propanol and 2,3-dichloro-1-propanol. Copyright © 2013 Elsevier Ltd. All rights reserved.

1-(1-Hydroxy-9H-carbazol-2-yl-3-methylbut-2-en-1-one

Directory of Open Access Journals (Sweden)

Matthias Zeller

2010-02-01

Full Text Available The title compound, C17H15NO2, was prepared as one of two products of the AlCl3/POCl3-catalysed reaction of 9-carbazol-1-ol with 3,3-dimethyacrylic acid. It crystallizes with two crystallographically independent molecules, A and B, which are virtually superimposable but not related by any translational or other pseudosymmetry. Both independent molecules are almost planar [r.m.s. deviations from planarity = 0.053 (1 and 0.079 (1 Å in A and B, respectively] and contain an intramolecular O—H...O hydrogen bond. Each type of molecules is connected via pairs of N—H...O hydrogen bonds, forming centrosymmetric A2 and B2 dimers which are, in turn, arranged in offset π-stacks extending along the a-axis direction. The offset of the dimers and the tilt angle of the molecules allows the formation of alternating C—H...π interactions between A and B molecules of parallel stacks.

C1-2 arthrography

Energy Technology Data Exchange (ETDEWEB)

Chevrot, A [Service de Radiologie B, Hopital Cochin, 75 - Paris (France); Cermakova, E [Service de Radiologie B, Hopital Cochin, 75 - Paris (France); Vallee, C [Service de Radiologie B, Hopital Cochin, 75 - Paris (France); Chancelier, M D [Service de Radiologie B, Hopital Cochin, 75 - Paris (France); Chemla, N [Service de Radiologie B, Hopital Cochin, 75 - Paris (France); Rousselin, B [Service de Radiologie B, Hopital Cochin, 75 - Paris (France); Langer-Cherbit, A [Service de Radiologie B, Hopital Cochin, 75 - Paris (France)

1995-08-01

One hundred patients with the following conditions were studied: cervical pain or neuralgia without radiographic changes, osteoarthritis, rheumatoid arthritis, ankylosing spondylarthritis and diverse conditions. The technique consists of lateral puncture of the posterior aspect of the C1-2 joint with a 20-gauge needle under fluoroscopic control, arthrography using 1 ml contrast medium, and a 1-ml long-acting steroid injection subsequently. The articular cavity has an anterior and a posterior recess. Sometimes the posterior recess is large. In 18% of cases the contralateral joint also opacifies. C1-2 arthrography appears to be an efficient and safe technique for the treatment of upper cervical pain due to C1-2 articular disorders. (orig.)

C1-2 arthrography

International Nuclear Information System (INIS)

Chevrot, A.; Cermakova, E.; Vallee, C.; Chancelier, M.D.; Chemla, N.; Rousselin, B.; Langer-Cherbit, A.

1995-01-01

One hundred patients with the following conditions were studied: cervical pain or neuralgia without radiographic changes, osteoarthritis, rheumatoid arthritis, ankylosing spondylarthritis and diverse conditions. The technique consists of lateral puncture of the posterior aspect of the C1-2 joint with a 20-gauge needle under fluoroscopic control, arthrography using 1 ml contrast medium, and a 1-ml long-acting steroid injection subsequently. The articular cavity has an anterior and a posterior recess. Sometimes the posterior recess is large. In 18% of cases the contralateral joint also opacifies. C1-2 arthrography appears to be an efficient and safe technique for the treatment of upper cervical pain due to C1-2 articular disorders. (orig.)

Solid solutions on the base of CuCr2Se4 and CUsUb(1/2)Insub(1/2)Crsub(2)Sesub(4)

International Nuclear Information System (INIS)

Smirnov, S.G.; Rozantsev, A.V.; Kesler, Ya.A.; Gordeev, I.V.; Tret'yakov, Yu.D.

1983-01-01

The CuCr 2 Se 4 interaction with Cusub(1/2)Insub(1/2)Crsub(2)Sesub(4) for determining the fields of solid solutions existence and studying their crystallochemical properties is investigated. Solid solutions of the (1-x)Cusub(1/2)Insub(1/2)Crsub(2)Sesub(4)xxCuCrsub(2)Sesub(4) are prepared, two limited regions of solid solutions of spinel type at 0 <= x <= 0.2 and 0.8 <= x <= 1 are determined. X-ray radiography investigation of synthesized solid solutions is carried out. It has been found that at 0 <= x <= 0.2 solid solutions are crystallized in the ordered spinel structure F anti 43m

Sigma-1 receptor agonists directly inhibit Nav1.2/1.4 channels.

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Xiao-Fei Gao

Full Text Available (+-SKF 10047 (N-allyl-normetazocine is a prototypic and specific sigma-1 receptor agonist that has been used extensively to study the function of sigma-1 receptors. (+-SKF 10047 inhibits K(+, Na(+ and Ca2+ channels via sigma-1 receptor activation. We found that (+-SKF 10047 inhibited Na(V1.2 and Na(V1.4 channels independently of sigma-1 receptor activation. (+-SKF 10047 equally inhibited Na(V1.2/1.4 channel currents in HEK293T cells with abundant sigma-1 receptor expression and in COS-7 cells, which barely express sigma-1 receptors. The sigma-1 receptor antagonists BD 1063,BD 1047 and NE-100 did not block the inhibitory effects of (+-SKF-10047. Blocking of the PKA, PKC and G-protein pathways did not affect (+-SKF 10047 inhibition of Na(V1.2 channel currents. The sigma-1 receptor agonists Dextromethorphan (DM and 1,3-di-o-tolyl-guanidine (DTG also inhibited Na(V1.2 currents through a sigma-1 receptor-independent pathway. The (+-SKF 10047 inhibition of Na(V1.2 currents was use- and frequency-dependent. Point mutations demonstrated the importance of Phe(1764 and Tyr(1771 in the IV-segment 6 domain of the Na(V1.2 channel and Phe(1579 in the Na(V1.4 channel for (+-SKF 10047 inhibition. In conclusion, our results suggest that sigma-1 receptor agonists directly inhibit Na(V1.2/1.4 channels and that these interactions should be given special attention for future sigma-1 receptor function studies.

[Hydrogen bis(1,2,4-triazole] 1,2,4-triazolium bis(3-carboxy-4-hydroxybenzenesulfonate 1,2,4-triazole disolvate

Directory of Open Access Journals (Sweden)

Ming-qiang Qiu

2010-08-01

Full Text Available The title compound, C2H4N3+·[H(C2H3N32]+·2C7H5O6S−·2C2H3N3, consists of two types of 1,2,4-triazole monocation, one protonated at the 2-site lying across a twofold axis and the other protonated at the 4-site with the H atom disordered over a center of symmetry, a 5-sulfosalicylate anion and a neutral 1,2,4-triazole molecule. The component ions are linked into a three-dimensional network by a combination of N—H...O, N—H...N, O—H...O, O—H...N, C—H...O and C—H...N hydrogen bonds. In addition, benzene–benzene π–π interactions of 3.942 (2 Å [interplanar spacing = 3.390 (2 Å] and C—O...π (3.331 Å interactions are observed.

N=1,2 supergravities in 2+1 dimensions as Chern-Simons theories

International Nuclear Information System (INIS)

Li Miao.

1988-12-01

In this letter we report the results on the explanation of the Lagrangians of 2+1 supergravities as graded Chern-Simons terms, which are derived from inspiration of Witten's recent work on exact solvability of 2+1 Einstein gravity. Further implications will be considered elsewhere. (author). 8 refs

Crystal structures of 1,4-diazabicyclo[2.2.2]octan-1-ium 4-nitrobenzoate dihydrate and 1,4-diazabicyclo[2.2.2]octane-1,4-diium bis(4-nitrobenzoate: the influence of solvent upon the stoichiometry of the formed salt

Directory of Open Access Journals (Sweden)

Aina Mardia Akhmad Aznan

2014-07-01

Full Text Available The 1:1 co-crystallization of 1,4-diazabicyclo[2.2.2]octane (DABCO with 4-nitrobenzoic acid in ethanol–water (3/1 gave the salt dihydrate C6H13N2+·C7H4NO4−·2H2O, (1, whereas from methanol, the salt C6H14N22+·2C7H4NO4−, (2, was isolated. In (1, the cation and anion are linked by a strong N—H...O hydrogen bond, and the carboxylate anion is close to planar [dihedral angle between terminal residues = 6.83 (9°]. In (2, a three-ion aggregate is assembled by two N—H...O hydrogen bonds, and the carboxylate anions are again close to planar [dihedral angles between terminal residues = 1.7 (3 and 5.9 (3°]. Through the intervention of solvent water molecules, which self-assemble into helical supramolecular chains along the b axis, the three-dimensional architecture in (1 is stabilized by water–DABCO O—H...N and water–carboxylate O—H...O hydrogen bonds, with additional stability afforded by C—H...O interactions. The global crystal structure comprises alternating layers of water molecules and ion pairs stacked along the c axis. In the crystal of (2, the three-ion aggregates are assembled into a three-dimensional architecture by a large number of methylene–carboxylate/nitro C—H...O interactions as well as π–π contacts between inversion-related benzene rings [inter-centroid distances = 3.5644 (16 and 3.6527 (16 Å]. The cations and anions assemble into alternating layers along the c axis.

Bis(μ-2-carboxymethyl-2-hydroxybutanedioatobis[diaquamanganese(II]–1,2-bis(pyridin-4-ylethene–water (1/1/2

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In Hong Hwang

2012-12-01

Full Text Available The asymmetric unit of the title compound, [Mn2(C6H6O72(H2O4]·C12H10N2·2H2O, contains half of the centrosymmetric Mn complex dimer, half of a 1,2-bis(pyridin-4-ylethene molecule, which lies across an inversion center, and one water molecule. Two citrate ligands bridge two MnII ions, and each MnII atom is coordinated by four O atoms from the citrate ligands (one from hydroxy and three from carboxylate groups and two water O atoms, forming a distorted octahedral environment. In the crystal, O—H...O and O—H...N hydrogen bonds link the centrosymmetric dimers and lattice water molecules into a three-dimensional structure which is further stabilized by intermolecular π–π interactions [centroid–centroid distance = 3.959 (2 Å]. Weak C—H...O hydrogen bonding interactions are also observed.

Study of TiO2(1 1 0)-p(1x1), p(1x2) and p(1x3) surface structures by impact collision ion scattering spectroscopy (ICISS)

International Nuclear Information System (INIS)

Asari, E.; Souda, R.

2000-01-01

The surface structure of TiO 2 (1 1 0)-p(1x1), p(1x2) and p(1x3) were studied using impact collision ion scattering spectroscopy (ICISS). We found that (i) the height of bridging oxygen for the p(1x1) is comparative to that of bulk structure, (ii) the p(1x2) surface has the added Ti 2 O 3 unit rows proposed by Onishi et al. and also the oxygen atoms rows between Ti 2 O 3 unit rows and (iii) the p(1x3) surface is constructed with the same added Ti 2 O 3 unit rows as that in the p(1x2) surface, but the bridging oxygen rows exist between the Ti 2 O 3 unit rows

Involvement of IGF-1 and MEOX2 in PI3K/Akt1/2 and ERK1/2 pathways mediated proliferation and differentiation of perivascular adipocytes.

Science.gov (United States)

Liu, Ping; Kong, Feng; Wang, Jue; Lu, Qinghua; Xu, Haijia; Qi, Tonggang; Meng, Juan

2015-02-01

Perivascular adipocyte (PVAC) proliferation and differentiation were closely involved in cardiovascular disease. We aimed to investigate whether phosphatidylinositol 3-kinase (PI3K) and mitogen-activated protein kinase (MAPK) signaling pathways enhance PVAC functions activated by insulin-like growth factor 1(IGF-1) and suppressed by mesenchyme homeobox 2 (MEOX2). In this study, PVACs from primary culture were cultured and induced to differentiate. Cell viability assays demonstrated that IGF-1 promoted PVAC proliferation and differentiation. However MEOX2 counteracted these IGF-1-mediated actions. Flow Cytometry revealed that IGF-1 increased S phase cells and decreased apoptosis; however, MEOX2 decreased S phase cells, increased G0-G1 phase cells, and promoted apoptosis. During PVAC proliferation and differentiation, IGF-1 activated PI3K/Akt1/2 and ERK1/2 signaling pathways, upregulated the expression of these signaling proteins and FAS, and increased PVAC lipid content. In contrast, MEOX2 constrained the phosphorylation of ERK1/2 and Akt1/2 protein, down-regulated these signaling molecules and FAS, and decreased PVAC lipid content. Instead, MEOX2 knockdown enhanced the ERK1/2 and Akt1/2 phosphorylation, augmented the expression of these signaling molecules and FAS, and increased PVAC lipid content. Our findings suggested that PI3K/Akt1/2 and ERK1/2 activation mediated by IGF-1 is essential for PVAC proliferation and differentiation, and MEOX2 is a promising therapeutic gene to intervene in the signaling pathways and inhibit PVAC functions. Copyright © 2014 Elsevier Inc. All rights reserved.

Volatility study of [C1C1im][NTf2] and [C2C3im][NTf2] ionic liquids

International Nuclear Information System (INIS)

Rocha, Marisa A.A.; Ribeiro, Filipe M.S.; Schröder, Bernd; Coutinho, João A.P.; Santos, Luís M.N.B.F.

2014-01-01

Highlights: • Vapor pressures of [C 1 C 1 im][NTf 2 ] and [C 2 C 3 im][NTf 2 ] ionic liquids are reported. • [C 1 C 1 im][NTf 2 ] presents higher enthalpy and entropy of vaporization than expected. • The high volatility of [C 2 C 3 im][NTf 2 ] is a result from its asymmetric character. -- Abstract: Vapor pressures of 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide, ([C 1 C 1 im][NTf 2 ]) and 1-ethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide, ([C 2 C 3 im][NTf 2 ]) ionic liquids were measured as a function of temperature using a Knudsen effusion apparatus combined with a quartz crystal microbalance. Enthalpies and entropies of vaporization were derived from the fitting of vapor pressure and temperature results to the Clarke and Glew equation. [C 1 C 1 im][NTf 2 ] presents a higher enthalpy and entropy of vaporization than the neighboring members of the series. The enthalpy of vaporization of [C 2 C 3 im][NTf 2 ] lies in between the asymmetric and symmetric ionic liquid series, reflecting a decrease in the electrostatic interactions due to a decrease of the charge accessibility between the ionic pairs when the methyl group is replaced by an ethyl group. The obtained higher volatility of [C 2 C 3 im][NTf 2 ] arises from its asymmetric character, leading to an higher entropic contribution that compensates the enthalpic penalty. The border conditions ([C 1 C 1 im][NTf 2 ], [C 2 C 1 im][NTf 2 ] and [C 2 C 2 im][NTf 2 ]), topology ([C 2 C 3 im][NTf 2 ]) and symmetry/asymmetry of the ILs effect were evaluated and rationalized based on a comparative analysis of the thermodynamic properties, enthalpies and entropies of vaporization

Stable Sheave Moduli of Rank 2 with Chern Classes c 1 = -1; c2 = 2; c3 = 0 on Q3

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A. D. Uvarov

2012-01-01

Full Text Available In this paper we consider the scheme MQ( 2;¡1; 2; 0 of stable torsion free sheaves of rank 2 with Chern classes c1 = -1, c2 = 2, c3 = 0 on a smooth 3-dimensional projective quadric Q. The manifold MQ(-1; 2 of moduli bundles of rank 2 with Chern classes c1 = -1, c2 = 2 on Q was studied by Ottaviani and Szurek in 1994. In 2007 the author described the closure MQ (-1; 2 in the scheme MQ(2;¡1; 2; 0. In this paper we prove that in MQ(2;¡1; 2; 0 there exists a unique irreducible component diferent from MQ (¡1; 2 which is a rational variety of dimension 10.

(2E-1-(3-Chlorophenyl-3-(4-chlorophenylprop-2-en-1-one

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Jerry P. Jasinski

2009-11-01

Full Text Available The title compound, C15H10Cl2O, is a chalcone with 3-chlorophenyl and 4-chlorophenyl substituents bonded at the opposite ends of a propenone group, the biologically active region. The dihedral angle between mean planes of these two chloro-substituted benzene rings is 46.7 (7° compared to 46.0 (1 and 32.4 (1° in similar published sructures. The angles between the mean plane of the prop-2-en-1-one group and the mean planes of the 3-chlorophenyl and 4-chlorophenyl rings are 24.1 (2 and 29.63°, respectively. While no classical hydrogen bonds are present, weak intermolecular C—H...π-ring interactions are observed, which contribute to the stability of crystal packing.

MERRA 2D IAU Diagnostic, Land Only States and Diagnostics, Time Average 1-hourly (2/3x1/2L1) V5.2.0

Data.gov (United States)

National Aeronautics and Space Administration — The MAT1NXLND or tavg1_2d_lnd_Nx data product is the MERRA Data Assimilation System 2-Dimensional land surface diagnostic that is time averaged single-level at the...

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.

Biodegradation of 1,1,1-trichloro-2,2-bis(4-chlorophenyl) ethane (DDT) by using Serratia marcescens NCIM 2919.

Science.gov (United States)

Grewal, Jasneet; Bhattacharya, Amrik; Kumar, Sumit; Singh, Dileep K; Khare, Sunil K

2016-12-01

A solvent tolerant bacterium Serratia marcescens NCIM 2919 has been evaluated for degradation of DDT (1,1,1-trichloro-2,2-bis (4-chlorophenyl) ethane). The bacterium was able to degrade up to 42% of initial 50 mg L -1 of DDT within 10 days of incubation. The highlight of the work was the elucidation of DDT degradation pathway in S. marcescens. A total of four intermediates metabolites viz. 2,2-bis (chlorophenyl)-1,1-dichloroethane (DDD), 2,2-bis (chlorophenyl)-1,1-dichloroethylene (DDE), 2,2-bis (chlorophenyl)-1-chloroethylene (DDMU), and 4-chlorobenzoic acid (4-CBA) were identified by GC-Mass and FTIR. 4-CBA was found to be the stable product of DDT degradation. Metabolites preceding 4-CBA were not toxic to strain as reveled through luxuriant growth in presence of varying concentrations of exogenous DDD and DDE. However, 4-CBA was observed to inhibit the growth of bacterium. The DDT degrading efficiency of S. marcescens NCIM 2919 hence could be used in combination with 4-CBA utilizing strains either as binary culture or consortia for mineralization of DDT. Application of S. marcescens NCIM 2919 to DDT contaminated soil, showed 74.7% reduction of initial 12.0 mg kg -1 of DDT after 18-days of treatment.

Fluorine Substituted 1,2,4-Triazinones as Potential Anti-HIV-1 and CDK2 Inhibitors

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Mohammed S. I. Makki

2014-01-01

Full Text Available Fluorine substituted 1,2,4-triazinones have been synthesized via alkylation, amination, and/or oxidation of 6-(2-amino-5-fluorophenyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H-one 1 and 4-fluoro-N-(4-fluoro-2-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-ylphenylbenzamide 5 as possible anti-HIV-1 and CDK2 inhibitors. Alkylation on positions 2 and 4 in 1,2,4-triazinone gave compounds 6–8. Further modification was performed by selective alkylation and amination on position 3 to form compounds 9–15. However oxidation of 5 yielded compounds 16–18. Structures of the target compounds have been established by spectral analysis data. Five compounds (5, 11, 14, 16, and 17 have shown very good anti-HIV activity in MT-4 cells. Similarly, five compounds (1, 3, and 14–16 have exhibited very significant CDK2 inhibition activity. Compounds 14 and 16 were found to have dual anti-HIV and anticancer activities.

Structure of intruder band in "1"1"9"-"1"2"9Xe

International Nuclear Information System (INIS)

Sharma, H.P.; Chakraborty, S.; Tiwary, S.S.

2017-01-01

Xe isotopes in A∼130 mass region are known for their variety of structural phenomena, such as, unexpected signature splitting, signature inversion, γ-vibration etc. These phenomena are associated to axialy asymmetric shape. The triaxial shape in Xe nuclei are expected to originate due to the availability of prolate driving low-Ω πh_1_1_/_2 orbital and oblate driving high-Ω νh11/2 orbital near Fermi surface. The observed experimental E (4"+)/E (2"+) value (∼2.5) also support the γ-soft nature of these nuclei. Interestingly, both proton and neutron alignments have been observed in νh_1_1_/_2 band in "1"1"9"-"1"2"5Xe and neutron alignment dominates. In "1"2"9Xe, proton alignment reported to dominate. It is also supported by TPRM calculations, although, there are no significant change in the neutron orbitals. Whether this change in the alignment is occurred at N=75 or 73 is not known. Therefore, it is interesting to understand the status of the neutron and proton alignment in "1"2"7Xe, which are not studied well. Hence, in-beam γ-ray spectroscopy of "1"2"7Xe was carried out using "1"2"2Sn("9Be, 4nγ) fusion-evaporation reaction at 48 MeV using INGA facility at Inter-University Accelerator Centre, New Delhi. Details of the analysis and results will be discussed during the conference. (author)

1,2-bridged quadricyclanes

International Nuclear Information System (INIS)

Hart, H.; Cheng-Tai Peng

1982-01-01

The readily available benzodihydropentalene 6 and dimethyl acetylenedicarboxylate react to give norbornadiene diester 8, with a three-carbon bridge from C 1 to C 2 . Irradiation of 8 gives the corresponding C 1 -C 2 bridged quadricyclane diester 9, a new ring system. Diester 9 is quite stable, reverting to 8 with a tsub(1/2) of 30 min at 170 0 C. The corresponding diacid 11, also prepared, reverts to its norbornadiene precursor at a considerably lower temperature, possibly as a consequence of acid catalysis. (author)

DOE-2 supplement: Version 2.1E

Energy Technology Data Exchange (ETDEWEB)

Winkelmann, F.C.; Birdsall, B.E.; Buhl, W.F.; Ellington, K.L.; Erdem, A.E. [Lawrence Berkeley Lab., CA (United States); Hirsch, J.J.; Gates, S. [Hirsch (James J.) and Associates, Camarillo, CA (United States)

1993-11-01

This publication updates the DOE-2 Supplement form version 2.1D to version to 2.1E. It contains detailed discussions and instructions for using the features and enhancements introduced into the 2.1B, 2.1C, 2.1D, and 2.1E versions of the program. The building description section contains information on input functions in loads and systems, hourly report frequencies, saving files of hourly output for post processing, sharing hourly report data among program modules, the metric option, and input macros and general library features. The loads section contains information on sunspaces, sunspace modeling, window management and solar radiation, daylighting, trombe walls, fixed shades, fins and overhangs, shade schedules, self shades, heat distribution from lights, the Sherman-Grimsrud infiltrations method. terrain and height modification to wind speed, floor multipliers and interior wall types, improved exterior infrared radiation loss calculation, improved outside air film conductance calculation, window library, window frames, and switchable glazing. The systems section contains information on energy end use and meters, powered induction units, a packaged variable volume -- variable temperature system, a residential variable volume -- variable temperature system, air source heat pump enhancements, water loop heat pump enhancements, variable speed electric heat pump, gas heat pumps, hot water heaters, evaporative cooling, total gas solid-desiccant systems, add on desiccant cooling, water cooled condensers, evaporative precoolers outside air economizer control, optimum fan start, heat recovery from refrigerated case work, night ventilation, baseboard heating, moisture balance calculations, a residential natural ventilation algorithm, improved cooling coil model, system sizing and independent cooling and heating sizing ratios. The plant section contains information on energy meters, gas fired absorption chillers, engine driven compressor chillers, and ice energy storage.

Synthesis of 9H-Indeno [1, 2-b] Pyrazine and 11H-Indeno [1, 2-b ...

African Journals Online (AJOL)

NICO

Synthesis of 9H-Indeno [1, 2-b] Pyrazine and. 11H-Indeno [1, 2-b] Quinoxaline Derivatives in. One-step Reaction from 2-Bromo-4-chloro-1-indanone. S. Jasouri1,2, J. Khalafy1,*, M. Badali2 and R.H. Prager3. 1Department of Chemistry, Urmia University, Urmia 57154, Iran. 2Daana Pharmaceutical Co., P.O. Box 5181, Tabriz ...

Critical role of sphingosine-1-phosphate receptor 2 (S1PR2) in acute vascular inflammation.

Science.gov (United States)

Zhang, Guoqi; Yang, Li; Kim, Gab Seok; Ryan, Kieran; Lu, Shulin; O'Donnell, Rebekah K; Spokes, Katherine; Shapiro, Nathan; Aird, William C; Kluk, Michael J; Yano, Kiichiro; Sanchez, Teresa

2013-07-18

The endothelium, as the interface between blood and all tissues, plays a critical role in inflammation. Sphingosine-1-phosphate (S1P) is a bioactive sphingolipid, highly abundant in plasma, that potently regulates endothelial responses through interaction with its receptors (S1PRs). Here, we studied the role of S1PR2 in the regulation of the proadhesion and proinflammatory phenotype of the endothelium. By using genetic approaches and a S1PR2-specific antagonist (JTE013), we found that S1PR2 plays a key role in the permeability and inflammatory responses of the vascular endothelium during endotoxemia. Experiments with bone marrow chimeras (S1pr2(+/+) → S1pr2(+/+), S1pr2(+/+) → S1pr2(-/-), and S1pr2(-/-) → S1pr2(+/+)) indicate the critical role of S1PR2 in the stromal compartment, in the regulation of vascular permeability and vascular inflammation. In vitro, JTE013 potently inhibited tumor necrosis factor α-induced endothelial inflammation. Finally, we provide detailed mechanisms on the downstream signaling of S1PR2 in vascular inflammation that include the activation of the stress-activated protein kinase pathway that, together with the Rho-kinase nuclear factor kappa B pathway (NF-kB), are required for S1PR2-mediated endothelial inflammatory responses. Taken together, our data indicate that S1PR2 is a key regulator of the proinflammatory phenotype of the endothelium and identify S1PR2 as a novel therapeutic target for vascular disorders.

49 CFR 173.115 - Class 2, Divisions 2.1, 2.2, and 2.3-Definitions.

Science.gov (United States)

2010-10-01

... substances of Class 8, PG I are forbidden from transportation in an aerosol container. (7) Flammable... 2.1, 2.2, and 2.3—Definitions. (a) Division 2.1 (Flammable gas). For the purpose of this subchapter, a flammable gas (Division 2.1) means any material which is a gas at 20 °C (68 °F) or less and 101.3...

Crystal structure of 1-(2,4-dimethylphenyl-2-(4-trimethylsilyl-1H-1,2,3-triazol-1-ylethanone

Directory of Open Access Journals (Sweden)

G. B. Venkatesh

2014-12-01

Full Text Available The asymmetric unit of the title compound, C15H21N3OSi, contains two molecules with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.163 Å. The dihedral angles between the planes of the 1,2,3-triazole and 2,4-dimethylbenzene rings are 27.0 (3 and 19.5 (3°. In the crystal, molecules are linked by very weak C—H...O and C—H...N hydrogen bonds to generate [100] chains. The chains are cross-linked by C—H...π interactions.

Synthesis of 6-Substituted 2-Pyrones Starting from Renewable Resources: Total Synthesis of Sibirinone, (E)-6-(Pent-1-en-1-yl)-2H-pyran-2-one, and (E)-6-(Hept-1-en-1-yl)-2H-pyran-2-one.

Science.gov (United States)

Dobler, Daniel; Reiser, Oliver

2016-11-04

An atom-economic reaction sequence to 6-substituted 2-pyrones was developed starting from furfuryl alcohol, a renewable resource made from bran or bagasse, and aldehydes, utilizing a thermal rearrangement of cyclopentadienone epoxides as key step. Derivatives bearing a hydroxyalkyl side chain could be enzymatically resolved, providing access to enantiomerically pure 2-pyrones, or converted to alkenyl-substituted 2-pyrones such as naturally occurring sibirinone, (E)-6-(pent-1-en-1-yl)-2H-pyran-2-one, and (E)-6-(hept-1-en-1-yl)-2H-pyran-2-one.

Analogues of the muscarinic agent 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,4'-[1,3]dioxolane]: synthesis and pharmacology.

Science.gov (United States)

Nordvall, G; Sundquist, S; Glas, G; Gogoll, A; Nilvebrant, L; Hacksell, U

1992-05-01

A number of tetrahydrofuran analogues of 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,4'-[1,3]dioxolane] (1) have been prepared with the aim to obtain information about the relative importance of each of the oxygens in 1 for efficacy and for selectivity. In addition, the dimethyl and desmethyl analogues of 1 were prepared. The new compounds were compared to cis- and trans-1 with regard to their ability to displace (-)-[3H]-3-quinuclidinyl benzilate ((-)-[3H]QNB) from muscarinic receptors in cerebral cortex, heart, parotid gland, and urinary bladder from guinea pigs. Functional studies were made on isolated guinea pig bladder and ileum. The new compounds exhibited both lower affinity and efficacy than cis-1. A conformational study was performed, and the effects of steric and electronic factors on the biological activity of the compounds are discussed.

Atmospheric chemistry of n-CxF2x+1CHO (x = 1, 2, 3, 4)

DEFF Research Database (Denmark)

Hurley, M. D.; Ball, J. C.; Wallington, T. J.

2006-01-01

Smog chamber/FTIR techniques were used to study the atmospheric fate of n-C(x)F(2)(x)(+1)C(O) (x = 1, 2, 3, 4) radicals in 700 Torr O(2)/N(2) diluent at 298 +/- 3 K. A competition is observed between reaction with O(2) to form n-C(x)()F(2)(x)()(+1)C(O)O(2) radicals and decomposition to form n-C(x...... to the atmospheric chemistry of n-C(x)F(2)(x)(+1)C(O) radicals and their possible role in contributing to the formation of perfluorocarboxylic acids in the environment....

sl(2)-1/2 and the triplet model

International Nuclear Information System (INIS)

Ridout, David

2010-01-01

Conformal field theories with sl(2) -1/2 symmetry are studied with a view to investigating logarithmic structures. Applying the parafermionic coset construction to the non-logarithmic theory, a part of the structure of the triplet model is uncovered. In particular, the coset theory is shown to admit the triplet W-algebra as a chiral algebra. This motivates the introduction of an augmented sl(2) -1/2 -theory for which the corresponding coset theory is precisely the triplet model. This augmentation is envisaged to lead to a precise characterisation of the 'logarithmic lift' of the non-logarithmic sl(2) -1/2 -theory that has been proposed by Lesage et al.

Polarity driven morphology of CeO2(1 0 0) islands on Cu(1 1 1)

International Nuclear Information System (INIS)

Stetsovych, O.; Beran, J.; Dvořák, F.; Mašek, K.; Mysliveček, J.; Matolín, V.

2013-01-01

Thin ceria films supported by metal substrates represent important model systems for reactivity studies in heterogeneous catalysis. Here we report the growth study of the polar CeO 2 (1 0 0) phase as part of a mixed CeO 2 (1 1 1)–CeO 2 (1 0 0) thin film supported by Cu(1 1 1). The two ceria phases grow on different areas of the substrate, what allows a reliable growth characterization of the CeO 2 (1 0 0) islands on Cu(1 1 1). Scanning tunneling microscopy measurements reveal CeO 2 (1 0 0) to grow in the form of highly dispersed three dimensional (3D) islands on a CeO 2 (1 0 0) interfacial layer. The CeO 2 (1 0 0) islands exhibit a 2 × 2 surface reconstruction. The presence of the surface reconstruction together with the highly dispersed growth of CeO 2 (1 0 0) islands corresponds to the requirement for compensation of the surface dipole moment on the CeO 2 (1 0 0). CeO 2 (1 0 0) islands are further characterized by reflection high energy electron diffraction yielding their epitaxial relations with respect to the Cu(1 1 1) substrate. The growth of well characterized CeO 2 (1 0 0) islands supported by Cu(1 1 1) represents a starting point for developing a novel template for structure-related reactivity studies of ceria based model catalysts.

N-(5-Benzylsulfanyl-1,3,4-thiadiazol-2-yl-2-(piperidin-1-ylacetamide

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D. S. Ismailova

2014-03-01

Full Text Available The title compound, C16H20N4OS2, was synthesized by the reaction of 2-benzylsulfanyl-5-chloroacetamido-1,3,4-thiadiazole and piperidine in a 1:2 ratio. The planes of the acetamide and 1,3,4-thiadiazole units are twisted by 10.8 (4°. The thiadiazole S atom and the acetamide O atom are syn-oriented due to a hypervalent S...O interaction of 2.628 (4 Å. In the crystal, molecules form centrosymmetric dimers via N—H...N hydrogen bonds. These dimers are further connected by C—H...O interactions into (100 layers.

Tetrel, Chalcogen, and Charge-Assisted Hydrogen Bonds in 2-((2-Carboxy-1-(substituted-2-hydroxyethylthio Pyridin-1-ium Chlorides

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Firudin I. Guseinov

2017-10-01

Full Text Available Reaction of 2-chloro-2-(diethoxymethyl-3-substitutedoxirane or 1-chloro-1-(substituted -3,3-diethoxypropan-2-one with pyridine-2-thiol in EtOH at 25 °C yields 3-(diethoxymethyl-3-hydroxy-2-substituted-2,3-dihydrothiazolo[3,2-a]pyridin-4-ium chlorides, which subsequently, in MeCN at 85°C, transforms into ring-opening products, 2-((2-carboxy-1-(substituted -2-hydroxyethylthiopyridin-1-ium chlorides. The tetrel (C···O and chalcogen (S···O bonds are found in the structures of 5 and 6, respectively. Compound 6 is also present in halogen bonding with a short O···Cl distance (3.067 Å. Both molecules are stabilized in crystal by tetrel, chalcogen, and multiple charge-assisted hydrogen bonds.

2-(2,4-Dichlorophenyl-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylacetamide

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B. Narayana

2013-01-01

Full Text Available In the crystal structure of the title compound, C19H17Cl2N3O2, the molecules form dimers of the R22(10 type through N—H...O hydrogen bonding. As a result of steric repulsion, the amide group is rotated with respect to both the dichlorophenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 80.70 (13 and 64.82 (12°, respectively. The dihedral angle between the dichlorophenyl and 2,3-dihydro-1H-pyrazol-4-yl rings is 48.45 (5° while that between the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings is 56.33 (6°.

(1R,2R,3R,4R,5S-2,3-Bis[(2S′-2-acetoxy-2-phenylacetoxy]-4-azido-1-[(2,4-dinitrophenylhydrazonomethyl]bicyclo[3.1.0]hexane

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Robert McDonald

2008-02-01

Full Text Available In the title compound, C38H29N7O12, the five-membered ring adopts an envelope conformation in which the `flap' is cis to the cyclopropane group. This conformation is similar to those of other bicyclo[3.1.0]hexane analogues for which crystal structures have been reported. The absolute configuration of the stereogenic centers on the cyclopentane ring, as determined by comparison with the known configurations of the stereogenic centers in the (2S-2-acetoxy-2-phenylacetoxy groups, is 1(R, 2(R, 3(R, 4(R and 5(S. An intramolecular N—H...O hydrogen bond is present.

Emissions in potassium vapour under 4S1/2-7S1/2 two-photon nsec excitation

International Nuclear Information System (INIS)

Pentaris, D.; Chatzikyriakos, G.; Armyras, A.; Efthimiopoulos, T.

2010-01-01

The two-photon excitation of 4S 1/2 -7S 1/2 transition of potassium atoms is studied. Several coherent emissions and processes are possible, such as parametric four-wave (PFWM), parametric six-wave (PSWM) mixing and competition with the stimulated hyper Raman (SHRS) and the amplified spontaneous emission (ASE). The radiations at the transitions 6P 3/2,1/2 -4S 1/2 , 6S 1/2 -4P 3/2,1/2 and 5P 3/2,1/2 -4S 1/2 are emitted only in the forward direction (indicating a parametric process), while the radiation at the transition 4P 3/2,1/2 -4S 1/2 is emitted in the forward and in the backward direction, indicating an ASE process.

Excess molar volumes and viscosities of (1,1,2,2-tetrabromoethane + 1-alkanols) at T = (293.15 and 303.15) K

International Nuclear Information System (INIS)

Al-Hayan, M.N.M.; Abdul-latif, Abdul-Haq M.

2006-01-01

Density and viscosity measurements for binary mixtures of (1,1,2,2-tetrabromoethane + 1-pentanol, or + 1-hexanol, or + 1-heptanol, or + 1-octanol, or + 1-decanol) at T = (293.15 and 303.15) K, have been conducted at atmospheric pressure. The excess molar volumes V E , have been calculated from the experimental measurements, and the results were fitted to Redlich-Kister equation. The viscosity data were correlated with the model of Grunberg and Nissan, and McAllister four-body model. The excess molar volumes of (1,1,2,2-tetrabromoethane + 1-pentanol, or + 1-haxanol, or + 1-heptanol, or + 1-octanol) had a sigmoidal shape and the values varied from negative to positive with the increase in the molar fraction of 1,1,2,2-tetrabromoethane. The remaining binary mixture of (1,1,2,2-tetrabromoethane + 1-decanol) was positive over the entire composition range. The effects of the 1-alkanol chain length as well as the temperature on the excess molar volume have been studied. The results have been qualitatively used to explain the molecular interaction between the components of these mixtures

Crystal structure of 5-{4'-[(2-{2-[2-(2-ammonio-eth-oxy)eth-oxy]eth-oxy}eth-yl)carbamo-yl]-4-meth-oxy-[1,1'-biphen-yl]-3-yl}-3-oxo-1,2,5-thia-diazo-lidin-2-ide 1,1-dioxide: a potential inhibitor of the enzyme protein tyrosine phosphatase 1B (PTP1B).

Science.gov (United States)

Ruddraraju, Kasi Viswanatharaju; Hillebrand, Roman; Barnes, Charles L; Gates, Kent S

2015-04-01

The title compound, C24H32N4O8S, (I), crystallizes as a zwitterion. The terminal amine N atom of the [(2-{2-[2-(2-ammonio-eth-oxy)eth-oxy]eth-oxy}eth-yl)carbamo-yl] side chain is protonated, while the 1,2,5-thia-diazo-lidin-3-one 1,1-dioxide N atom is deprotonated. The side chain is turned over on itself with an intra-molecular N-H⋯O hydrogen bond. The 1,2,5-thia-diazo-lidin-3-one 1,1-dioxide ring has an envelope conformation with the aryl-substituted N atom as the flap. Its mean plane is inclined by 62.87 (8)° to the aryl ring to which it is attached, while the aryl rings of the biphenyl unit are inclined to one another by 20.81 (8)°. In the crystal, mol-ecules are linked by N-H⋯O and N-H⋯N hydrogen bonds, forming slabs lying parallel to (010). Within the slabs there are C-H⋯O and C-H⋯N hydrogen bonds and C-H⋯π inter-actions present.

X1X1X2X2/X1X2Y sex chromosome systems in the Neotropical Gymnotiformes electric fish of the genus Brachyhypopomus

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Adauto Lima Cardoso

2015-06-01

Full Text Available Several types of sex chromosome systems have been recorded among Gymnotiformes, including male and female heterogamety, simple and multiple sex chromosomes, and different mechanisms of origin and evolution. The X1X1X2X2/X1X2Y systems identified in three species of this order are considered homoplasic for the group. In the genus Brachyhypopomus, only B. gauderio presented this type of system. Herein we describe the karyotypes of Brachyhypopomus pinnicaudatus and B. n. sp. FLAV, which have an X1X1X2X2/X1X2Y sex chromosome system that evolved via fusion between an autosome and the Y chromosome. The morphology of the chromosomes and the meiotic pairing suggest that the sex chromosomes of B. gauderio and B. pinnicaudatus have a common origin, whereas in B . n. sp. FLAV the sex chromosome system evolved independently. However, we cannot discard the possibility of common origin followed by distinct processes of differentiation. The identification of two new karyotypes with an X1X1X2X2/X1X2Y sex chromosome system in Gymnotiformes makes it the most common among the karyotyped species of the group. Comparisons of these karyotypes and the evolutionary history of the taxa indicate independent origins for their sex chromosomes systems. The recurrent emergence of the X1X1X2X2/X1X2Y system may represent sex chromosomes turnover events in Gymnotiformes.

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.

Non(anti)commutative N = (1,1/2) supersymmetric U(1) gauge theory

International Nuclear Information System (INIS)

Araki, Takeo; Ito, Katsushi; Ohtsuka, Akihisa

2005-01-01

We study a reduction of deformation parameters in non(anti)commutative N = 2 harmonic superspace to those in non(anti)commutative N = 1 superspace. By this reduction we obtain the exact gauge and supersymmetry transformations in the Wess-Zumino gauge of non(anti)commutative N = 2 supersymmetric U(1) gauge theory defined in the deformed harmonic superspace. We also find that the action with the first order correction in the deformation parameter reduces to the one in the N = 1 superspace by some field redefinition. We construct deformed N = (1,1/2) supersymmetry in N = 2 supersymmetric U(1) gauge theory in non(anti)commutative N = 1 superspace

Effect of sulfur dioxide inhalation on CYP2B1/2 and CYP2E1 in rat liver and lung

Energy Technology Data Exchange (ETDEWEB)

Guohua Qin; Ziqiang Meng [Shanxi University, Taiyuan (China). Institute of Environmental Medicine and Toxicology

2006-07-15

Sulfur dioxide (SO{sub 2}) is a ubiquitous air pollutant, present in low concentrations in the urban air and in higher concentrations in the working environment. In this study, we investigated the effects of inhaled SO{sub 2} on the O-dealkylase of pentoxyresorufin (PROD) and p-nitrophenol hydroxylases (p-NP) activities and mRNA levels of CYP2B1/2 and CYP2E1 in the lung and liver of Wistar rats. Male Wistar rats were housed in exposure chambers and treated with 14.11 {+-}1.53, 28.36 {+-} 2.12, and 56.25 {+-} 4.28 mg /m{sup 3}SO{sub 2} for 6 h/day for 7 days, while control rats were exposed to filtered air in the same condition. The mRNAs of CYP2B1/2 and -2E1 were analyzed in livers and lungs by using reverse-transcription polymerase chain reaction (RT-PCR). Results showed that the PROD activities and mRNA of CYP2B1/2 were decreased in livers and lungs of rats exposed to SO{sub 2}. The p-NP activities and mRNA of CYP2E1 were decreased in lungs but not in livers of rats exposed to SO{sub 2}. Total liver microsomal cytochrome P-450 (CYP) contents were diminished in SO{sub 2} -exposed rats. These results lead to two conclusions: (1) SO{sub 2} exposure can suppress CYP2B1/2 and CYP2E1 in lungs and CYP2B1/2 in livers of rats, thus modifying the liver and lung toxication/detoxication potential, and (2) the total liver microsomal CYP contents were diminished, although the activity and mRNA expression of CYP2E1 in rat livers were not affected by SO{sub 2} exposure.

On a directed variation of the 1-2-3 and 1-2 Conjectures

DEFF Research Database (Denmark)

Barme, Emma; Bensmail, Julien; Przybyło, Jakub

2017-01-01

In this paper, we consider the following question, which stands as a directed analogue of the well-known 1-2-3 Conjecture: Given any digraph D with no arc uv verifying d+(u) = d¯(v) = 1, is it possible to weight the arcs of D with weights among ⟨1; 2; 3⟩ so that, for every arc uv of D, the sum of...

Identification of the 1s2s2p 4P5/2-->1s22s 2S1/2 magnetic quadrupole inner-shell satellite line in the Ar16+ K-shell x-ray spectrum

Science.gov (United States)

Beiersdorfer, P.; Bitter, M.; Hey, D.; Reed, K. J.

2002-09-01

We have identified the dipole-forbidden 1s2s2p 4P5/2-->1s22s 2S1/2 transition in lithiumlike Ar15+ in high-resolution K-shell x-ray emission spectra recorded at the Livermore EBIT-II electron-beam ion trap and the Princeton National Spherical Tokamak Experiment. Unlike other Ar15+ satellite lines, which can be excited by dielectronic recombination, the line is exclusively excited by electron-impact excitation. Its predicted radiative rate is comparable to that of the well-known 1s2p 3P1-->1s2 1S0 magnetic quadrupole transition in heliumlike Ar16+. As a result, it can also only be observed in low-density plasma. We present calculations of the electron-impact excitation cross sections of the innershell excited Ar15+ satellite lines, including the magnetic sublevels needed for calculating the linear line polarization. We compare these calculations to the relative magnitudes of the observed 1s2s2p-->1s22s transitions and find good agreement, confirming the identification of the lithiumlike 1s2s2p 4P5/2-->1s22s 2S1/2 magnetic quadrupole line.

Order-disorder reactions in the ferroelectric perovskites Pb(Sc/sub 1/2/Nb/sub 1/2/)O/sub 3/ and Pb(Sc/sub 1/2/Ta/sub 1/2/)O/sub 3/. 2. Relation between ordering and properties

Energy Technology Data Exchange (ETDEWEB)

Stenger, C G.F.; Burggraaf, A J [Technische Hogeschool Twente, Enschede (Netherlands)

1980-10-16

The ordering of the trivalent and pentavalent cations in the pervoskites Pb(Sc/sub 1/2/Nb/sub 1/2/)O/sub 3/ and Pb(Sc/sub 1/2/Ta/sub 1/2/)O/sub 3/ can be varied by suitable heat treatments. The degree as well as the kind of order strongly affects the character of the FE ..-->.. PE phase transition. A spatially homogeneous disorder leads to a diffuse phase transition whereas a hybrid crystal with a nonhomogeneous disorder shows a sequence of two FE ..-->.. PE transitions.

Toronto's 2-1-1 healthcare services for immigrant populations.

Science.gov (United States)

Cortinois, Andrea A; Glazier, Richard H; Caidi, Nadia; Andrews, Gavin; Herbert-Copley, Mary; Jadad, Alejandro R

2012-12-01

Although access to information on health services is particularly important for recent immigrants, numerous studies have shown that their use of information and referral services is limited. This study explores the role played by 2-1-1 Toronto in supporting recent immigrants. The study objectives were to (1) understand whether 2-1-1 Toronto is reaching and supporting recent immigrants and (2) gain a better appreciation of the information needs of this population group. A phone survey was conducted in 2005-2006 to collect information on 2-1-1 users' characteristics and levels of satisfaction. Survey data were compared (in 2006) with census data to assess their representativeness. To achieve Objective 2, semistructured qualitative interviews were conducted and analyzed in 2006-2007, with a subset of Spanish-speaking callers. Recent immigrants were overrepresented among 2-1-1 callers. However, the survey population was substantially younger and had higher levels of formal education than the general population. Health-related queries represented almost one third of the total. The survey showed very high levels of satisfaction with the service. Many interviewees described their first experiences with the Canadian healthcare system negatively. Most of them had relied on disjointed, low-quality information sources. They trusted 2-1-1 but had discovered it late. Results are mixed in terms of 2-1-1's support to immigrants. A significant percentage of users do not take full advantage of the service. The service could become the information "entry point" for recent immigrants if it was able to reach them early in the resettlement process. Proactive, community-oriented work and a more creative use of technology could help. Copyright © 2012 American Journal of Preventive Medicine. All rights reserved.

Magnetism of Bi2Sr2Can-1CunO2n+4+δ (n = 1,2,3)

International Nuclear Information System (INIS)

Ishida, T.; Koga, K.; Kanoda, K.; Takahashi, T.

1992-01-01

The normal-state dc susceptibility χ dc of the Bi 2 Sr 2 Ca n-1 Cu n O 2n+4+δ (n=1, 2, 3) pellet is of the order of +10 -7 emu/g. A large Curie-Weiss component is found in χ dc and the ESR spin susceptibility χ ESR of the pulverized 2201, 2212 and 2223 samples but it almost disappears by annealing. The relative magnitudes of χ ESR to χ dc for the annealed powders are dissimilar among the three phases: ESR of the 2201 sample is silent, χ ESR of the 2212 phase has almost the same magnitude as χ dc and χ ESR of the 2223 phase is appreciable but smaller than χ dc . (orig.)

Standard molar enthalpies of formation of 1-methyl-2-piperidinemethanol, 1-piperidineethanol, and 2-piperidineethanol

International Nuclear Information System (INIS)

Ribeiro da Silva, Manuel A.V.; Cabral, Joana I.T.A.

2006-01-01

The standard (p o =0.1MPa) molar enthalpies of combustion, Δ c H m o , for the liquid compounds 1-methyl-2-piperidinemethanol, 1-piperidineethanol, and 2-piperidineethanol, were measured by static bomb calorimetry, in oxygen, at T=298.15K. The standard molar enthalpies of vaporization, at T=298.15K, of these three liquid compounds were determined by Calvet microcalorimetry. -Δ c H m o (l)/(kJ.mol -1 )Δ l g H m o /(kJ.mol -1 )1-Methyl-2-piperidinemethanol4598.3+/-1.868. 22+/-0.711-Piperidineethanol4595.2+/-1.764.18+/-0.812 -Piperidineethanol4566.2+/-1.375.24+/-0.52 These values, were used to derive the standard molar enthalpies of formation of the compounds, at T=298.15K, in their liquid and gaseous phase, respectively. The derived standard molar enthalpies of formation, in the gaseous state, are analyzed in terms of enthalpic increments and interpreted in terms of molecular structure.

Observation of the hadronic transitions χb1,2(2P)→ωΥ(1S)

International Nuclear Information System (INIS)

Cronin-Hennessy, D.; Park, C.S.; Park, W.; Thayer, J.B.; Thorndike, E.H.; Coan, T.E.; Gao, Y.S.; Liu, F.; Stroynowski, R.; Artuso, M.; Boulahouache, C.; Blusk, S.; Dambasuren, E.; Dorjkhaidav, O.; Mountain, R.; Muramatsu, H.; Nandakumar, R.; Skwarnicki, T.; Stone, S.; Wang, J.C.

2004-01-01

The CLEO Collaboration has made the first observations of hadronic transitions among bottomonium (bb-bar) states other than the dipion transitions among Υ(nS) states. In our study of Υ(3S) decays, we find a significant signal for Υ(3S)→γωΥ(1S) that is consistent with radiative decays Υ(3S)→γχ b1,2 (2P), followed by χ b1,2 (2P)→ωΥ(1S). The branching ratios we obtain are B[χ b1 (2P)→ωΥ(1S)]=(1.63 -0.31-0.15 +0.35+0.16 )% and B[χ b2 (2P)→ωΥ(1S)]=(1.10 -0.28-0.10 +0.32+0.11 )%, in which the first error is statistical and the second is systematic.

The integrable quantum group invariant A2n-1(2) and Dn+1(2) open spin chains

Science.gov (United States)

Nepomechie, Rafael I.; Pimenta, Rodrigo A.; Retore, Ana L.

2017-11-01

A family of A2n(2) integrable open spin chains with Uq (Cn) symmetry was recently identified in arxiv:arXiv:1702.01482. We identify here in a similar way a family of A2n-1(2) integrable open spin chains with Uq (Dn) symmetry, and two families of Dn+1(2) integrable open spin chains with Uq (Bn) symmetry. We discuss the consequences of these symmetries for the degeneracies and multiplicities of the spectrum. We propose Bethe ansatz solutions for two of these models, whose completeness we check numerically for small values of n and chain length N. We find formulas for the Dynkin labels in terms of the numbers of Bethe roots of each type, which are useful for determining the corresponding degeneracies. In an appendix, we briefly consider Dn+1(2) chains with other integrable boundary conditions, which do not have quantum group symmetry.

The integrable quantum group invariant A2n−1(2 and Dn+1(2 open spin chains

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Rafael I. Nepomechie

2017-11-01

Full Text Available A family of A2n(2 integrable open spin chains with Uq(Cn symmetry was recently identified in arXiv:1702.01482. We identify here in a similar way a family of A2n−1(2 integrable open spin chains with Uq(Dn symmetry, and two families of Dn+1(2 integrable open spin chains with Uq(Bn symmetry. We discuss the consequences of these symmetries for the degeneracies and multiplicities of the spectrum. We propose Bethe ansatz solutions for two of these models, whose completeness we check numerically for small values of n and chain length N. We find formulas for the Dynkin labels in terms of the numbers of Bethe roots of each type, which are useful for determining the corresponding degeneracies. In an appendix, we briefly consider Dn+1(2 chains with other integrable boundary conditions, which do not have quantum group symmetry.

2,3-Dibromo-3-(2-bromophenyl-1-(3-phenylsydnon-4-ylpropan-1-one

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Balakrishna Kalluraya

2010-12-01

Full Text Available In the title compound [systematic name: 2,3-dibromo-3-(2-bromophenyl-1-(5-oxido-3-phenyl-1,2,3-oxadiazol-3-ium-4-ylpropan-1-one], C17H11Br3N2O3, the oxadiazole ring is essentially planar, with a maximum deviation of 0.003 (1 Å. The –CHBr–CHBr– chain and bromophenyl ring are disordered over two sets of sites with a refined occupany ratio of 0.756 (5:0.244 (5. The central oxadiazole ring makes dihedral angles of 54.07 (11 and 13.76 (18° with the attached phenyl and the major component of the bromo-substituted benzene rings, respectively. The dihedral angle between the major and minor components of the bromophenyl rings is 13.4 (5°. In the crystal structure, molecules are connected by C—H...O hydrogen bonds, forming [010] ribbons.

Age-Dependent Human Hepatic Carboxylesterase 1 (Ces1) and Carboxylesterase 2 (Ces2) Postnatal Ontogeny

Science.gov (United States)

Human hepatic carboxylesterase 1 and 2 (CES1 and CES2) are important for ester- and amide- bond containing pharmaceutical and environmental chemical disposition. Despite concern regarding juvenile sensitivity to such compounds, CES1 and CES2 ontogeny has not been well characteriz...

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

Directory of Open Access Journals (Sweden)

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.

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

Residual stresses in 2 1/4Cr1Mo welds

International Nuclear Information System (INIS)

Fidler, R.; Jerram, K.

1978-01-01

Two separate investigations, initiated in an attempt to explain the large amount of residual stress scatter previously observed in the weld metal of eighteen nominally identical thick-section 2 1/4Cr1Mo butt welds, are described in this paper. The first examined the detailed surface residual stress distributions in 2 1/4Cr1Mo manual arc circumferential butt welds in 80mm and 100mm thick 1/2Cr1/2Mo1/4V steam pipe. High residual stresses were found in the regions of overlap between adjacent weld beads, with low values in virgin weld metal. The second utilised single pass manual metal arc bead-in-groove welds to investigate the effects of preheat and weld metal composition on weld metal residual stresses. In four weld metals, mild steel, 1/2Cr1/2Mo1/4V, 1Cr1/2Mo, and 2 1/4Cr1Mo, the residual stresses were very similar, becoming less tensile (or more compressive) with increase of preheat, while the residual stresses in the fifth weld metal (12Cr) were significantly different, being compressive and less affected by preheat. In both investigations the effects have been described in terms of the basic metallurgical phenomena occurring in the weld metal. (author)

Bis[1-methoxy-2,2,2-tris(pyrazol-1-yl-κN2ethane]nickel(II bis(trifluoromethanesulfonate dihydrate

Directory of Open Access Journals (Sweden)

Ganna Lyubartseva

2013-10-01

Full Text Available In the title salt, [Ni(C12H14N6O2](CF3SO32·2H2O, the NiII cation is located on an inversion centre and is coordinated by six N atoms from two tridentate 1-methoxy-2,2,2-tris(pyrazol-1-ylethane ligands in a distorted octahedral geometry. The Ni—N distances range from 2.0594 (12 to 2.0664 (12 Å, intra-ligand N—Ni—N angles range from 84.59 (5 to 86.06 (5°, and adjacent inter-ligand N—Ni—N angles range between 93.94 (5 and 95.41 (5°. In the crystal, inversion-related pyrazole rings are π–π stacked, with an interplanar spacing of 3.4494 (18 Å, forming chains that propagate parallel to the a-axis direction. Intermolecular O—H...O hydrogen bonds are present between water molecules and trifluoromethanesulfonate anions.

Dual ferroic properties of hexagonal ferrite ceramics BaFe_1_2O_1_9 and SrFe_1_2O_1_9

International Nuclear Information System (INIS)

Kostishyn, V.G.; Panina, L.V.; Timofeev, A.V.; Kozhitov, L.V.; Kovalev, A.N.; Zyuzin, A.K.

2016-01-01

Dual ferroic properties of a strong magnetism and large ferroelectricity have been observed in barium BaFe_1_2O_1_9 and strontium SrFe_1_2O_1_9 hexaferrite ceramics. The samples were fabricated by a modified ceramic technique from highly purified raw materials with addition of boron oxide allowing the control of grain size and enhancement of bulk resistivity. Whereas the samples of PbFe_1_2O_1_9 fabricated by the same technological method did not have sufficient electric resistivity to support an electric field and did not exhibit the ferroelectric properties. The structure of the samples examined by X-ray diffraction is consistent with a single hexagonal phase. The grains are randomly oriented with the average grain size of 300–400 nm coated with boron oxide. The magnetic properties are characterised by standard ferrimagnetic behavior with the Neel temperature of about 450 °C. Large spontaneous polarization was observed with the maximal values of 45–50 μC/cm"2 under an applied electric field of 100–300 kV/m. A strong coupling between magnetic and electric ordering was confirmed by measuring the magnetoelectric (ME) parameter and magnetodielectric ratio. These ME characteristics are more advanced than those for well-known room temperature multiferroic BiFeO_3. Furthermore, by applying an electric field, the manipulation of magnetization in the range of up to 9% was observed, which is even greater than in some substituted hexaferrites with a non-collinear magnetic structure. The obtained results on electrical polarization are similar to the values reported for the corresponding hexaferrites sintered by polymer precursor technique. This suggests a promising potential of M-type hexaferrite ceramics in devices utilizing magnetoelectric coupling. - Highlights: • Ba(Sr)Fe_1_2O_1_9-hexaferrites show large room-temperature multiferroic properties. • Small addition of B_2O_3 increases the hexaferrite resistivity by 4 orders of magnitude. • Large spontaneous

Characterization studies of 1-(4-cyano-2-oxo-1,2-dihydro-1-pyridyl)-3-(4-cyano-1,2-dihydro-1-pyridyl) propane formed from the reaction of hydroxide Ion with 1,3-Bis-(4-cyano pyridinium)propane

International Nuclear Information System (INIS)

Fiori, Simone; Schuquel, Ivania T.A.; Meyer, Emerson; Hioka, Noboru; Silva, Idelcio N. da; Politi, Mario J.; Catalani, Luiz H.; Chaimovich, Hernan

2011-01-01

The aqueous alkaline reaction of 1,3.bis(4.cyanopyridinium)propane dibromide, a reactant constituted of two pyridinium rings linked by a three.methylene bridge, generates a novel compound, 1-(4-cyano-2-oxo-1,2-dihydro-1-pyridyl)-3-(4-cyano-1,2-dihydro-1-pyridyl) propane. The reaction pathway is attributed to the proximity of the OH. ion inserted between two pyridinium moieties, which occurs only in bis(pyridinium) derivatives connected by short methylene spacers, where charge-conformational effects are important. (author)

5-[(3-Fluorophenyl(2-hydroxy-6-oxocyclohex-1-en-1-ylmethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H-dione

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Assem Barakat

2016-09-01

Full Text Available 5-[(3-Fluorophenyl(2-hydroxy-6-oxocyclohex-1-en-1-yl-methyl]-6-hydroxy-1,3-di-methylpyrimidine-2,4(1H,3H-dione 3 was synthesized via a multicomponent reaction. The Aldol–Michael addition reactions of N,N-dimethylbarbituric acid, cyclohexane-1,3-dione, and 3-fluorobenzaldehyde in aqueous solution gave the product in high yield. The molecular structure of the compound was confirmed by spectroscopic methods and X-ray crystallography. The title compound (C19H19FN2O5·H2O crystallizes in the Monoclinic form, P21/c, a = 7.8630 (5 Å, b = 20.0308 (13 Å, c = 11.3987 (8 Å, β = 104.274 (3°, V = 1739.9 (2° Å3, Z = 4, Rint = 0.117, wR(F2 = 0.124, T = 100 K.

Perovskites Ba/sub 2/Bsub(1/2)sup(I)Bsub(1/2)sup(III)Tesup(VI)O/sub 6/

Energy Technology Data Exchange (ETDEWEB)

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

1980-07-01

Compounds of composition Ba/sub 2/Bsub(1/2)sup(I)Bsub(1/2)sup(III)Tesup(VI)O/sub 6/ with Bsup(I) = Li, Na; Bsup(III) = La, Pr, Nd, Sm, Eu, Gd, Tb, Ho, Yb, Y, In, Sc crystallize in a cubic 1:1 ordered perovskite structure. The vibrational spectroscopic investigations show, that more species of TeO/sub 6/ octahedra are present in the lattice.

In vitro characterization of gE negative bovine herpesvirus types 1.1 (BHV-1.1 and 1.2a (BHV-1.2a Caracterização in vitro de herpes vírus bovino tipos 1.1 (BHV-1.1 e 1.2a (BHV-1.2a gE negativos

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Fernando R. Spilki

2004-09-01

Full Text Available This study aimed the in vitro growth characterization of a previously constructed Brazilian bovine herpesvirus 1.2a with a deletion in the glycoprotein E gene (BHV-1.2a gE-. The plaque sizes, penetration and growth kinetics of the Brazilian BHV-1.2a gE- were studied and compared with the parental virus, as well as with a BHV-1.1 gE- recombinant derived from an European BHV-1.1 strain. No statistical differences were observed between the gE- recombinants and the respective parental viruses penetration assays were performed. When single step growth curves were studied, no statistical differences were observed between gE- and parental viruses. However, it was observed that both gE- viruses were excreted from cells in significantly higher titres at 11 hours post infection in comparison with parental viruses. No statistical differences were observed when plaque sizes of parental viruses or gE- viruses we analyzed separately in each cell type. However, both gE- recombinants displayed a significantly reduced plaque areas on three different cell cultures, in comparison with parental viruses, indicating that the lack of gE had the same effect on both BHV-1 subtypes, manifested by a restricted cell-to-cell spread in infected cells.O presente estudo teve como objetivo a caracterização das propriedades de crescimento in vitro de uma amostra brasileira de herpesvírus bovino tipo 1.2a que apresenta uma deleção no gene que codifica a glicoproteína E (BHV-1.2a gE-. Os tamanhos de placa, cinética de penetração e cinética de multiplicação do vírus BHV-1.2a gE- foram estudados e comparados com o vírus parental, bem como com um vírus BHV-1.1 gE- recombinante, o qual é derivado de uma amostra européia de BHV-1.1. Em termos de cinética de penetração, não foram observadas diferenças significativas quando comparados os vírus gE- com os parentais. A determinação da cinética de multiplicação não demonstrou diferenças significativas entre os

Perovskites Ba/sub 2/Bsub(1/2)sup(I)Bsub(1/2)sup(III)Usup(VI)O/sub 6/

Energy Technology Data Exchange (ETDEWEB)

Roller, H; Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Inst. fuer Chemie

1978-11-01

Compounds of type Ba/sub 2/Lisub(1/2)Bsub(1/2)sup(III)Usup(VI)O/sub 6/ and Ba/sub 2/Nasub(1/2)Bsub(1/2)sup(III)Usup(VI)O/sub 6/ are formed with Bsup(III) = La, Nd, Sm, Gd, Y, In as red to reddish brown perovskites. They are for Bsup(III) = La, Nd and Sm polymorphic. With Bsup(III) = La both HT-forms crystallize cubic. In the Li series the HT-modifications with Bsup(III) = Nd, Sm are monoclinic (a < c/..sqrt..2 < b) and in the Na series rhombic (c/..sqrt..2 < a < b); the corresponding Gd, Y, and In compounds have the same structure. The transformation HT ..-->.. TT is reversible. The TT modifications crystallize monoclinic (a < b < c/..sqrt..2). Unlike the HT forms an increase of c and a decrease of a and b is observed, the cell volumina rested nearly unchanged. The origin for the transformation are order disorder phenomena.

Synthesis of dimethyl-1,1 guanylguanidine-{sup 14}C-2,4 (dimethyl-1-1 biguanide) hydrochloride; Synthese du chlorhydrate de dimethyl-1,1 guanylguanidine {sup 14}C-2,4 (dimethyl-1-1 biguanide)

Energy Technology Data Exchange (ETDEWEB)

Herbert, M; Pichat, L [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1961-07-01

A description of the synthesis of dimethyl-1,1 guanylguanidine-{sup 14}C-2,4 hydrochloride passing through the {sup 14}C{sub 2} dicyandiamide. The overall yield with respect to Ba{sup 14}CO{sub 3} is 38 per cent. (author) [French] Description de la synthese du chlorhydrate de dimethyl-1,1 guanylguanidine {sup 14}C-2,4 par l'intermediaire de la dicyandiamide {sup 14}C{sub 2}. Le rendement global par rapport a {sup 14}CO{sub 3}Ba est de 38 pour cent. (auteur)

Electronic properties of in-plane phase engineered 1T'/2H/1T' MoS2

Science.gov (United States)

Thakur, Rajesh; Sharma, Munish; Ahluwalia, P. K.; Sharma, Raman

2018-04-01

We present the first principles studies of semi-infinite phase engineered MoS2 along zigzag direction. The semiconducting (2H) and semi-metallic (1T') phases are known to be stable in thin-film MoS2. We described the electronic and structural properties of the infinite array of 1T'/2H/1T'. It has been found that 1T'phase induced semi-metallic character in 2H phase beyond interface but, only Mo atoms in 2H phase domain contribute to the semi-metallic nature and S atoms towards semiconducting state. 1T'/2H/1T' system can act as a typical n-p-n structure. Also high holes concentration at the interface of Mo layer provides further positive potential barriers.

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.

Regioselectivity in the Thermal Rearrangement of Unsymmetrical 4-Methyl-4H-1,2,4-triazoles to 1-Methyl-1H-1,2,4-triazoles

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Per H.J. Carlsen

2001-11-01

Full Text Available The rearrangement of 4-methyl-3,5-diaryl-4H-1,2,4-triazoles to the corresponding 1-methyl-3,5-diaryl-1H-1,2,4-triazoles showed regioselectivity comparable to that observed for the alkylation of 3,5-diaryl-1H-1,2,4-triazoles. This lends support to a proposed mechanism for the rearrangement that involves consecutive nucleophilic displacements steps.

Crystal structure of tetrabutylammonium bromide–1,2-diiodo-3,4,5,6-tetrafluorobenzene–dichloromethane (2/2/1

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Jasmine Viger-Gravel

2015-05-01

Full Text Available The crystallization of a 1:1 molar solution of 1,2-diiodo-3,4,5,6-tetrafluorobenzene (o-DITFB and tetrabutylammonium bromide (n-Bu4NBr from dichloromethane yielded pure white crystals of a halogen-bonded compound, C16H36N+·Br−·C6F4I2·0.5CH2Cl2 or [(n-Bu4NBr(o-DITFB]·0.5CH2Cl2. The compound may be described as a quaternary system and may be classified as a salt–cocrystal solvate. The asymmetric unit contains one molecule of solvent, two o-DITFB molecules, two cations (n-Bu4N+ and two crystallographically distinct bromide ions [θI...Br-...I = 144.18 (1 and 135.35 (1°]. The bromide ion is a bidentate halogen-bond acceptor which interacts with two covalently bonded iodines (i.e. halogen-bond donors, resulting in a one-dimensional polymeric zigzag chain network approximately along the a axis. The observed short contacts and angles are characteristic of the non-covalent interaction [dC—I...Br = 3.1593 (4–3.2590 (5 Å; θC—I...Br = 174.89 (7 and 178.16 (7°]. It is noted that iodine acts as both a halogen-bond donor and a weak CH hydrogen-bond acceptor, while the bromide ions act as acceptors for weak CH hydrogen bonds and halogen bonds.

Synthesis of enantiomerically pure thiocrown ethers derived from 1,1'-binaphthalene-2,2'-diol

NARCIS (Netherlands)

Stock, H. Thijs; Kellogg, Richard M.

1996-01-01

Synthetic methodology is given for the preparation of two different types of thiocrown ethers from optically pure 1,1'-binaphthalene-2,2'-diol (10). The conceptually simplest approach starts from optically pure 10 itself, which is alkylated (4 equiv of K2CO3 in DMF at 110 degrees C) with

Synthesis of 9H-indeno [1, 2-b] pyrazine and 11H-indeno [1, 2-b] quinoxaline derivatives in one-step reaction from 2-bromo-4-chloro-1-indanone

OpenAIRE

Jasouri, S.; Khalafy, J.; Badali, M.; Prager, R.H.

2011-01-01

The reaction of 2-bromo-4-chloro-1-indanone with 2,3-diaminomaleonitrile, benzene-1,2-diamine and 4-methylbenzene-1,2-diamine in glacial acetic acid gave 8-chloro-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile, 1-chloro-11H-indeno[1,2-b]quinoxa-line and 1-chloro-7-methyl-11H-indeno[1,2-b]quinoxaline, respectively, in good yield.

A coordination polymer of CdII with benzene-1,3-dicarboxylate and 1,4-bis[1-(2-pyridylmethylbenzimidazol-2-yl]butane

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Wei-Ping Zhang

2009-11-01

Full Text Available The title CdII coordination polymer, catena-poly[[{1,4-bis[1-(2-pyridylmethylbenzimidazol-2-yl]butane}cadmium(II]-μ-benzene-1,3-dicarboxylato], [Cd(C8H4O4(C30H28N6]n, was obtained by reaction of CdCO3, benzene-1,3-dicarboxylic acid (H2btc and 1,4-bis[1-(2-pyridylmethylbenzimidazol-2-yl]butane (L. The CdII cation is six-coordinated by an N2O4-donor set. L acts as a bidentate ligand and btc anions link CdII centers into a chain propagating parallel to [010].

(2E-3-(4-Chlorophenyl-1-(4-hydroxyphenylprop-2-en-1-one

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Jerry P. Jasinski

2011-04-01

Full Text Available In the title compound, C15H11ClO2, the dihedral angle between the mean planes of the chlorobenzene and hydroxybenzene rings is 6.5 (6°. The mean plane of the prop-2-en-1-one group makes an angle of 18.0 (1° with the hydroxyphenyl ring and 11.5 (1° with the chlorophenyl ring. The crystal packing is stabilized by intermolecular O—H...O hydrogen bonds, weak C—H...O, C—H...π and π–π stacking interactions [centroid–centroid distances = 3.7771 (7 and 3.6917 (7 Å].

Multiple anion...π interactions in tris(1,10-phenanthroline-κ(2)N,N')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate.

Science.gov (United States)

Setifi, Zouaoui; Domasevitch, Konstantin V; Setifi, Fatima; Mach, Pavel; Ng, Seik Weng; Petříček, Vaclav; Dušek, Michal

2013-11-01

In the ionic structure of the title compound, [Fe(C12H8N2)3](C9H5N4O2)2·H2O, the octahedral tris-chelate [Fe(phen)3](2+) dications [Fe-N = 1.9647 (14)-1.9769 (14) Å; phen is 1,10-phenathroline] afford one-dimensional chains by a series of slipped π-π stacking interactions [centroid-to-centroid distances = 3.792 (3) and 3.939 (3) Å]. The 1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide anions, denoted tcnoetOH(-), reveal an appreciable delocalization of π-electron density, involving the central propenide [C-C = 1.383 (3)-1.401 (2) Å] fragment and four nitrile groups, and this is also supported by density functional theory (DFT) calculations at the B97D/6-311+G(2d,2p) level. Primary noncovalent inter-moiety interactions comprise conventional O-H...O(N) and weak C-H...O(N) hydrogen bonding [O...O(N) = 2.833 (2)-3.289 (5) Å and C...O(N) = 3.132 (2)-3.439 (2) Å]. The double anion...π interaction involving a nitrile group of tcnoetOH(-) and two cis-positioned pyridine rings (`π-pocket') of [Fe(phen)3](2+) [N...centroid = 3.212 (2) and 3.418 (2) Å] suggest the relevance of anion...π stackings for charge-diffuse polycyanoanions and common M-chelate species.

Synthesis of some novel 4-aza-tricyclo[5.2.2.0 2,6 ]undecane-3,5,8-triones from 2-trimethylsilyloxy-1,3-cyclohexadiene and 1-methoxy-1,3-cyclohexadiene

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Hosapalya Thimmaiah Srinivasa

2012-01-01

Full Text Available The synthesis and characterization of nine novel Diels-Alder cycloadducts: the 4-aza-tricyclo[5.2.2.0 2,6] undecane-3,5,8-triones using 2-trimethylsilyloxy-1,3-cyclohexadiene and 1-methoxy-1,3-cyclohexadiene is reported. The isolated yields of the pure cycloadducts range between 75 to 95%.

Nucleoli in human early erythroblasts (K2, K1, K1/2 cells).

Science.gov (United States)

Smetana, K; Jirásková, I; Klamová, H

2005-01-01

Human early erythroid precursors classified according to the nuclear size were studied to provide information on nucleoli in these cells using simple cytochemical procedures for demonstration of RNA and proteins of silver-stained nucleolar organizers. K2 cells with nuclear diameter larger than 13 microm and K1 cells with nuclear diameter larger than 9 microm corresponding to proerythroblasts and macroblasts (large basophilic erythroblasts) mostly possessed large irregularly shaped nucleoli with multiple fibrillar centres representing "active nucleoli". K1/2 cells with nuclear diameter smaller than 9 microm corresponding to small basophilic erythroblasts were usually characterized by the presence of micronucleoli representing "inactive nucleolar types". On the other hand, a few K1/2 cells contained large nucleoli with multiple fibrillar centres similar to those present in K2 cells and thus appeared as "microproerythroblasts". The nucleolar asynchrony expressed by the presence of large irregularly shaped nucleoli with multiple nucleoli (active nucleoli) and ring-shaped nucleoli (resting nucleoli) in one and the same nucleus of K2 or K1 cells was not exceptional and might reflect a larger resistance of these cells to negative factors influencing the erythropoiesis. The intranucleolar translocation of silver-stained nucleolus organized regions was noted in K2 cells and might indicate the premature aging of these cells without further differentiation. More studies, however, are required in this direction.

26 CFR 1.381(c)(2)-1 - Earnings and profits.

Science.gov (United States)

2010-04-01

... 26 Internal Revenue 4 2010-04-01 2010-04-01 false Earnings and profits. 1.381(c)(2)-1 Section 1.381(c)(2)-1 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY (CONTINUED) INCOME TAX (CONTINUED) INCOME TAXES Insolvency Reorganizations § 1.381(c)(2)-1 Earnings and profits. (a) In...

Polarity driven morphology of CeO{sub 2}(1 0 0) islands on Cu(1 1 1)

Energy Technology Data Exchange (ETDEWEB)

Stetsovych, O., E-mail: stetsovycholeksandr@gmail.com; Beran, J.; Dvořák, F.; Mašek, K.; Mysliveček, J., E-mail: Josef.Myslivecek@mff.cuni.cz; Matolín, V.

2013-11-15

Thin ceria films supported by metal substrates represent important model systems for reactivity studies in heterogeneous catalysis. Here we report the growth study of the polar CeO{sub 2}(1 0 0) phase as part of a mixed CeO{sub 2}(1 1 1)–CeO{sub 2}(1 0 0) thin film supported by Cu(1 1 1). The two ceria phases grow on different areas of the substrate, what allows a reliable growth characterization of the CeO{sub 2}(1 0 0) islands on Cu(1 1 1). Scanning tunneling microscopy measurements reveal CeO{sub 2}(1 0 0) to grow in the form of highly dispersed three dimensional (3D) islands on a CeO{sub 2}(1 0 0) interfacial layer. The CeO{sub 2}(1 0 0) islands exhibit a 2 × 2 surface reconstruction. The presence of the surface reconstruction together with the highly dispersed growth of CeO{sub 2}(1 0 0) islands corresponds to the requirement for compensation of the surface dipole moment on the CeO{sub 2}(1 0 0). CeO{sub 2}(1 0 0) islands are further characterized by reflection high energy electron diffraction yielding their epitaxial relations with respect to the Cu(1 1 1) substrate. The growth of well characterized CeO{sub 2}(1 0 0) islands supported by Cu(1 1 1) represents a starting point for developing a novel template for structure-related reactivity studies of ceria based model catalysts.

Ab initio Study of Alkyl-oxonium Cations CnH2n+1OH2+, n=1,2,3,4

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Francis F. Muguet

2004-08-01

Full Text Available ABSTRACT: Within the framework of the itinerant radical model, the solvated electron in liquid alcohols is understood as an itinerant alkyl-oxonium ROH2. radical. As a first step in the investigation of those radicals, this study deals with the optimization of related ROH2+ alky-oxonium cations: CnH2n+1OH2+,n=1,2,3,4. The structures were optimized at the MP2/6-31G**++ level with the help of the GAMESS ab initio package. Optimized structures are reported for the following cations: MethylOxonium; EthylOxonium; 1-PropylOxonium, 2-PropylOxonium and 1-ButylOxonium, 2-ButylOxonium, IsoButylOxonium, TertButylOxonium. Optimized geometries are displayed with the help of the ChemApp Java applet. Vibrational frequencies and ZPEs have been computed, and visual depictions of expected experimental IR spectra have been simulated with the help of Lorentzian functions.

(2-Formyl-6-methoxyphenolato-κ2O1,O2(perchlorato-κO(1,10-phenanthroline-κ2N,N′copper(II

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Zhi-Yong Wu

2008-05-01

Full Text Available In the title molecule, [Cu(C8H7O3(ClO4(C12H8N2], the CuII ion is five-coordinated by two N atoms [Cu—N = 1.995 (3 and 2.022 (3 Å] from a 1,10-phenanthroline ligand, two O atoms [Cu—O = 1.908 (2 and 1.927 (2 Å] from an o-vanillin ligand and one O atom [Cu—O = 2.510 (3 Å] from a perchlorate anion in a distorted square-pyramidal geometry. Three O atoms of the perchlorate anion are rotationally disordered between two orientations, with occupancies of 0.525 (13 and 0.475 (13. In the crystal structure, two molecules related by a centre of symmetry are paired in such a way that the phenolate O atom from one molecule completes the distorted octahedral Cu coordination in another molecule [Cu...O = 2.704 (2 Å].

Calculation of parity violating effects in the 62P/sub 1/2/-72P/sub 1/2/ forbidden M1 transition in thallium

International Nuclear Information System (INIS)

Neuffer, D.B.

1977-05-01

Calculations are presented of the E1 amplitude expected in forbidden M1 transitions of Tl and Cs if parity is violated in the neutral weak e-N interaction, as proposed in a number of gauge models, including that of Weinberg and Salam. Valence electron wave functions are generated as numerical solutions to the Dirac equation in a modified Tietz central potential. These wave functions are used to calculate allowed E1 transition rates, hfs splittings, and Stark E1 transition ampitudes. These results are compared with experiment and the agreement is generally good. The relativistic Tl 6 2 P/sub 1/2/-7 2 P/sub 1/2/ M1 transition amplitude M is also calculated, and corrections due to interconfiguration interaction, Breit interaction, and hfs mixing are included. The parity violating E1 amplitude E/sub PV/ is calculated and a value for the circular dichroism in the Weinberg model delta = -2.6 x 10 -3 is obtained. Parity violating effects in other Tl transitions are discussed. Contributions to the M1 amplitude for the forbidden Cs 6 2 S/sub 1/2/-7 2 S/sub 1/2/ and 6 2 S/sub 1/2/-8 2 S/sub 1/2/ transitions and to the Cs 6 2 S/sub 1/2/ g-factor anomaly from relativistic effects, Breit interaction, interconfiguration interaction, and hfs mixing are calculated, and it is found that this current theoretical description is not entirely adequate. The parity violating E1 amplitude E/sub PV/ for the 6S/sub 1/2/-7 2 S/sub 1/2/ and 6S/sub 1/2/-8 2 S/sub 1/2/ transitions is evaluated. With a measured value M/sub expt/ and the Weinberg value Q/sub W/ = -99, a circular dichroism delta = 1.64 x 10 -4 for the 6 2 S/sub 1/2/-7 2 S/sub 1/2/ transition is found

Efficient Routes to Pyrazolo[3,4-e][1,2,4]triazines and a New Ring System: [1,2,4]Triazino[5,6-d][1,2,3]triazines

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Hamad Mohamed Al-Matar

2010-05-01

Full Text Available Arylhydrazonomalononitriles 1a,b react with phenylhydrazine to yield amidrazones 2a,b that cyclize to give 2-aryl-5-phenylhydrazono-2,5-dihydro-[1,2,4]-triazine-6-carbonitriles 5a,b upon reaction with dimethylformamide dimethylacetal (DMFDMA. Refluxing 5a,b in glacial acetic acid resulted in the formation of the pyrazolo-1,2,4-triazines 6a,b. Compounds 6a,b were also formed upon treatment of 3-amino-4-phenylhydrazono-1-phenyl-2-pyrazolin-5-ones 7a,b with DMFDMA. Reacting these triazinyl arylhydrazononitriles 5a,b with hydroxylamine hydrochloride in ethanolic sodium acetate afforded amidrazones 8a,b that are readily cyclized in refluxing dimethylformamide into [1,2,4]triazino[1,2,3]triazines 10a,b.

Recombination-activating gene 1 and 2 (RAG1 and RAG2) in flounder

Indian Academy of Sciences (India)

2016-08-26

Aug 26, 2016 ... Xianlei Wang1 2 Xungang Tan1 Pei-Jun Zhang1 Yuqing Zhang1 Peng Xu1. Key Laboratory of Experimental Marine Biology, Institute of Oceanology, Chinese Academy of Sciences, 7 Nanhai Road, Qingdao 266071, China; National Oceanographic Center, 88 Xuzhou Road, Qingdao, Shandong 266071, ...

(Acetylacetonato-κ2O,O′bis[5-methoxy-2-(naphth[1,2-d][1,3]oxazol-2-ylphenyl-κ2C1,N]iridium(III

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Yuan-Yuan Zhou

2011-10-01

Full Text Available In the title compound, [Ir(C18H12NO22(C5H7O2], the Ir atom is O,O′-chelated by the acetylacetonate group and C,N-chelated by the 2-arylnaphth[1,2-d]oxazole groups. The six-coordinate metal atom displays a distorted octahedral geometry. Intramolecular C—H...O hydrogen bonds occur. In the crystal, intermolecular C—H...O hydrogen bonds link the molecules into columns parallel to the b axis.

Comparative study of the formation of fenchenes and of their N.M.R. spectra; Etude comparative de la formation des fenchenes et de leurs spectres de R.M.N

Energy Technology Data Exchange (ETDEWEB)

Coulombeau, A [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

1970-01-01

The dehydration of {alpha}-fenchyl alcohol and {alpha}-iso-fenchyl alcohol is studied in detail: two new techniques (chromatography on silica with silver nitrate, and nuclear magnetic resonance) permit to analyse the formation of various fenchenes and to achieve the synthesis of {alpha}- and {beta}-fenchenes. (author) [French] On etudie en detail la deshydratation de l'{alpha}-fenchol et de l'{alpha}-isofenchol: grace a l'utilisation de deux techniques nouvelles (chromatographie sur silice impregnee de nitrate d'argent et resonance magnetique nucleaire), on a pu analyser la formation des divers fenchenes. On met au point la preparation de l'{alpha}- et du {beta}-fenchenes. (auteur)

1-[2-(2-Methoxyphenylaminoethylamino]-3-(naphthalene-1- yloxypropan-2-ol May Be a Promising Anticancer Drug

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Tomoyuki Nishizaki

2014-12-01

Full Text Available We have originally synthesized the naftopidil analogue 1-[2-(2-methoxyphenylaminoethylamino]-3-(naphthalene-1-yloxypropan-2-ol (HUHS 1015 as a new anticancer drug. HUHS1015 induces cell death in a wide variety of human cancer cell lines originated from malignant pleural mesothelioma, lung cancer, hepatoma, gastric cancer, colorectal cancer, bladder cancer, prostate cancer, and renal cancer. HUHS1015-induced cell death includes necrosis (necroptosis and apoptosis, and the underlying mechanism differs depending upon cancer cell types. HUHS1015 effectively suppresses tumor growth in mice inoculated with NCI-H2052, MKN45, or CW2 cells, with a potential similar to or higher than that of currently used anticancer drugs. Here we show how HUHS1015 might offer brilliant hope for cancer therapy.

Bis[2-(1,3-benzothiazol-2-ylphenyl-κ2C1,N][1,3-bis(4-bromophenylpropane-1,3-dionato-κ2O,O′]iridium(III

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Sung Kwon Kang

2013-08-01

Full Text Available The title complex, [Ir(C15H9Br2O2(C13H8NS2], lies about a crystallographic twofold rotation axis passing through the IrIII atom and the central C atom of the bis(bromophenylpropane-1,3-dionate ligand. The IrIII atom adopts a distorted octahedral geometry coordinated by two N atoms in the axial positions, and two C and two O atoms in the equatorial plane. The dihedral angle between the two thiazole ring systems in the complex is 77.45 (10°.

Isolation and Characterization of Plantaricin Produced by Lactobacillus plantarum Strains (IIA-1A5, IIA-1B1, IIA-2B2

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I. I. Arief

2013-08-01

Full Text Available Bacteriocins produced by Indonesian lactic acid bacteria Lactobacillus plantarum IIA-1A5, IIA-1B1, IIA-2B2 were purified and characterized. Plantaricin W gene had been successfully amplified from all strains. This amplicon showed the expected 200 bp size of plantaricin W gene. This bacteriocins purified from L. plantarum IIA-1A5, IIA-1B1, and IIA-2B2 were named plantaricin IIA-1A5, IIA-1B1, and IIA-2B2. Purification by cation exchange chromatography increased the purity (fold and activity of plantaricins. Purity of plantaricin IIA-1A5 was increased by 3.13 fold with specific activity 13.40 AU/mg. Plantaricin IIA-1B1 had 2.98 fold purity with specific activity 5.12 AU/mg, while purity of plantaricin IIA-2B2 was 1.37 fold with specific activity 7.70 AU/mg. All plantaricins could inhibit the growth of pathogenic bacteria, such as Escherichia coli, Salmonella typhimurium, Bacillus cereus, and Staphylococcus aureus. Plantaricins could be digested by trypsin. Stability of plantaricins at 80 oC for 30 min and at 121 oC for 15 min were affected by type of plantaricin and species of pathogenic bacteria. Generally, plantaricin IIA-1A5 was better as antimicrobial agent than plantaricin IIA-1B1 and plantaricin IIA-2B2.

THE BEATLES 2.1

DEFF Research Database (Denmark)

Nielsen, Steen Kaargaard

2010-01-01

Blog-essay publiceret på følgende web-adresse: www.avlyt.dk/2010/04/the-beatles-2-1-om-emis-forvaltning-af-the-fab-fours-lydværk-og-værklyd......Blog-essay publiceret på følgende web-adresse: www.avlyt.dk/2010/04/the-beatles-2-1-om-emis-forvaltning-af-the-fab-fours-lydværk-og-værklyd...

2,3-Bis(2-chlorobenzylnaphthalene-1,4-dione

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Seik Weng Ng

2008-03-01

Full Text Available The title disubstituted naphthalene-1,4-dione, C24H16Cl2O2, has the two chlorobenzyl substituents related by a non-crystallographic twofold rotation axis, generating a chiral conformation; both enantiomers are present. The two chlorobenzene rings are nearly perpendicular to the fused ring system, making angles of 88.8 (1 and 77.5 (1° with it.

VizieR Online Data Catalog: L1157-B1 DCN (2-1) and H13CN (2-1) datacubes (Busquet+,

Science.gov (United States)

Busquet, G.; Fontani, F.; Viti, S.; Codella, C.; Lefloch, B.; Benedettini, M.; Ceccarellli, C.

2017-06-01

IRAM NOEMA observations of DCN(2-1) and H13CN(2-1) towa brightest bow-shock B1 of the L1157 molecular outflow. All data cubes are provided in fits format smoothed to a velocity resolution of 0.5km/s. (2 data files).

Synthesis of 1-Methyl-3-oxo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic Acid Methyl Ester

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Gil Valdo José da Silva

2005-11-01

Full Text Available A simple and efficient method for the preparation of 1-methyl-3-oxo-7- oxabicyclo[2.2.1]hept-5-en-2-carboxylic acid methyl ester (1 is described. The first step is a highly regioselective Diels-Alder reaction between 2-methylfuran and methyl-3-bromo- propiolate. A remarkably difficult ketal hydrolysis reaction was effected by treatment with HCl, a simple reagent that was shown to be more efficient, in this case, than commonly used more elaborate methods.

Improved wavelengths for the 1s2s3S1-1s2p3P0,2 transitions in helium-like Si12+

International Nuclear Information System (INIS)

Armour, I.A.; Myers, E.G.; Silver, J.D.; Traebert, E.; Oxford Univ.

1979-01-01

The wavelengths of the 1s2s 3 S 1 -1s2p 3 P 0 , 2 transitions in He-like Si 12+ have been remaesured to be 87.86 +- 0.01 nm and 81.48 +- 0.01 nm. The use of Rydberg lines for the calibration of fast beam spectra is discussed. (orig.)

RSCAT_LEVEL_2B_OWV_COMP_12_V1.1:1

Data.gov (United States)

National Aeronautics and Space Administration — This dataset contains the RapidScat Level 2B 12.5km Version 1.1 science-quality ocean surface wind vectors. The Level 2B wind vectors are binned on a 12.5 km Wind...

Identifikasi Secara Serologi Galur Virus Flu Burung Subtipe H5N1 Clade 2.1.3 dan Clade 2.3.2 pada Ayam Petelur (SEROLOGICAL IDENTIFICATION OF AVIAN INFLUENZA STRAIN VIRUS SUBTYPE H5N1 CLADE 2.1.3 AND CLADE 2.3.2 FROM LAYER

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Aprilia Kusumastuti

2015-10-01

Full Text Available The aim of the study was to know avian influenza (AI infection in field by using serology test in threemarketing area of AI vaccines. Haemagglutination inhibition methode was used in this test. There werefour antigen strains of AI subtype H5N1 clade 2.1.3 (AIstrainA/Chicken/West Java/PWT-WIJ/2006, AIstrain A/Chicken/Garut/BBVW-223/2007, AI strain A/Chicken/West Java-Nagrak/30/2007, and AI strainA/Chicken/Pekalongan/BBVW-208/2007 and 2 antigen strains of AI subtype H5N1 clade 2.3.2 (AI strainA/duck/Sukoharjo/BBVW-1428-9/2012 and AI strain A/duck/Sleman/BBVW-1463-10/2012 was used inthis study for HI test. The result presents that 93,33% chicken farms in three marketing area of PT. SanbioLaboratories have positive antibody titre to AI subtype H5N1 clade 2.1.3. This titre may be obtained fromAI clade 2.1.3 vaccination. From 15 samples, 92,86% are positive to AI subtype H5N1 clade 2.3.2A/duck/Sukoharjo/BBVW-1428-9/2012 and 92,31% are positive to A/duck/Sleman/BBVW-1463-10/2012 evenwithout AI clade 2.3.2 vaccination. This antibody titre may be obtained from AI clade 2.1.3 vaccine crossprotection or field infection.

Freud-2/CC2D1B mediates dual repression of the serotonin-1A receptor gene.

Science.gov (United States)

Hadjighassem, Mahmoud R; Galaraga, Kimberly; Albert, Paul R

2011-01-01

The serotonin-1A (5-HT1A) receptor functions as a pre-synaptic autoreceptor in serotonin neurons that regulates their activity, and is also widely expressed on non-serotonergic neurons as a post-synaptic heteroreceptor to mediate serotonin action. The 5-HT1A receptor gene is strongly repressed by a dual repressor element (DRE), which is recognized by two proteins: Freud-1/CC2D1A and another unknown protein. Here we identify mouse Freud-2/CC2D1B as the second repressor of the 5-HT1A-DRE. Freud-2 shares 50% amino acid identity with Freud-1, and contains conserved structural domains. Mouse Freud-2 bound specifically to the rat 5-HT1A-DRE adjacent to, and partially overlapping, the Freud-1 binding site. By supershift assay using nuclear extracts from L6 myoblasts, Freud-2-DRE complexes were distinguished from Freud-1-DRE complexes. Freud-2 mRNA and protein were detected throughout mouse brain and peripheral tissues. Freud-2 repressed 5-HT1A promoter-reporter constructs in a DRE-dependent manner in non-neuronal (L6) or 5-HT1A-expressing neuronal (NG108-15, RN46A) cell models. In NG108-15 cells, knockdown of Freud-2 using a specific short-interfering RNA reduced endogenous Freud-2 protein levels and decreased Freud-2 bound to the 5-HT1A-DRE as detected by chromatin immunoprecipitation assay, but increased 5-HT1A promoter activity and 5-HT1A protein levels. Taken together, these data show that Freud-2 is the second component that, with Freud-1, mediates dual repression of the 5-HT1A receptor gene at the DRE. © 2010 The Authors. European Journal of Neuroscience © 2010 Federation of European Neuroscience Societies and Blackwell Publishing Ltd.

Vector coherent state representations of SO5 contains SU2 + SU2 contains U1 + U1 and SO5 contains U1 + U1

International Nuclear Information System (INIS)

Pan Feng

1991-01-01

VCS representations of SO 5 contains SU 2 + SU 2 contains U 1 + U 1 and SO 5 contains U 1 + U 1 are discussed. Reduced matrix elements for SO 5 contains SU 2 + SU 2 are derived. The multiplicity of a weight for SO 5 is determined by using the K-matrix technique

(2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato-κ2O4,O5(4-oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-κ2O4,O5bis(1,10-phenanthroline-κ2N,N′yttrium(III dihydrate

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Zilu Chen

2008-09-01

Full Text Available In the title compound, [Y(C5H2N2O4(C5H3N2O4(C12H8N22]·2H2O, the YIII ion lies on a twofold rotation axis and exhibits a distorted square-antiprismatic coordination geometry. It is chelated by two 1,10-phenanthroline ligands, a 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monoanion and a 4-oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylate dianion. The H atom involved in an N—H...N hydrogen bond between the 1,2-dihydropyrimidine units has half occupancy and is disordered around a twofold rotation axis.

Ethyl 2-{4-[(1,5-dibenzyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-ylmethyl]-1H-1,2,3-triazol-1-yl}acetate

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Hind Jabli

2010-01-01

Full Text Available The reaction of 1,5-dibenzyl-3-propargyl-1,5-benzodiazepine-2,4-dione with ethyl azidoacetate in the presence of copper sulfate pentahydrate and sodium ascorbate leads to the formation of the title regioisomer, C30H29N5O4, which features a phenylene ring fused with a seven-membered diazepinyl ring. The latter ring adopts a boat conformation (with the methyltriazolylacetate-bearing C atom as the prow and the fused-ring C atoms as the stern. The benzyl groups connected to the diazepinyl ring jprotrude from the sides; the methyltriazolylacetate substituent occupies an axial position.

(+-{1,2-Bis[(2R,5R-2,5-diethylphospholan-1-yl]ethane-κ2P,P′}(η4-cycloocta-1,5-dienerhodium(I tetrafluoridoborate

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Stefan Schulz

2010-11-01

Full Text Available The title compound, [Rh(C8H12(C18H36P2]BF4, exhibits a rhodium(I complex cation with a bidentate bisphosphine ligand and a bidentate η2,η2-coordinated cycloocta-1,5-diene ligand. The ligands form a slightly distorted square-planar coordination environment for the Rh(I atom. An intramolecular P–Rh–P bite angle of 83.91 (2° is observed. The dihedral angle between the P—Rh—P and the X—Rh—X planes (X is the centroid of a double bond is 14.0 (1°. The BF4 anion is disordered over two positions in a 0.515 (7:0.485 (7 ratio.

PRRT2 controls neuronal excitability by negatively modulating Na+ channel 1.2/1.6 activity.

Science.gov (United States)

Fruscione, Floriana; Valente, Pierluigi; Sterlini, Bruno; Romei, Alessandra; Baldassari, Simona; Fadda, Manuela; Prestigio, Cosimo; Giansante, Giorgia; Sartorelli, Jacopo; Rossi, Pia; Rubio, Alicia; Gambardella, Antonio; Nieus, Thierry; Broccoli, Vania; Fassio, Anna; Baldelli, Pietro; Corradi, Anna; Zara, Federico; Benfenati, Fabio

2018-04-01

See Lerche (doi:10.1093/brain/awy073) for a scientific commentary on this article.Proline-rich transmembrane protein 2 (PRRT2) is the causative gene for a heterogeneous group of familial paroxysmal neurological disorders that include seizures with onset in the first year of life (benign familial infantile seizures), paroxysmal kinesigenic dyskinesia or a combination of both. Most of the PRRT2 mutations are loss-of-function leading to haploinsufficiency and 80% of the patients carry the same frameshift mutation (c.649dupC; p.Arg217Profs*8), which leads to a premature stop codon. To model the disease and dissect the physiological role of PRRT2, we studied the phenotype of neurons differentiated from induced pluripotent stem cells from previously described heterozygous and homozygous siblings carrying the c.649dupC mutation. Single-cell patch-clamp experiments on induced pluripotent stem cell-derived neurons from homozygous patients showed increased Na+ currents that were fully rescued by expression of wild-type PRRT2. Closely similar electrophysiological features were observed in primary neurons obtained from the recently characterized PRRT2 knockout mouse. This phenotype was associated with an increased length of the axon initial segment and with markedly augmented spontaneous and evoked firing and bursting activities evaluated, at the network level, by multi-electrode array electrophysiology. Using HEK-293 cells stably expressing Nav channel subtypes, we demonstrated that the expression of PRRT2 decreases the membrane exposure and Na+ current of Nav1.2/Nav1.6, but not Nav1.1, channels. Moreover, PRRT2 directly interacted with Nav1.2/Nav1.6 channels and induced a negative shift in the voltage-dependence of inactivation and a slow-down in the recovery from inactivation. In addition, by co-immunoprecipitation assays, we showed that the PRRT2-Nav interaction also occurs in brain tissue. The study demonstrates that the lack of PRRT2 leads to a hyperactivity of voltage

PRRT2 controls neuronal excitability by negatively modulating Na+ channel 1.2/1.6 activity

Science.gov (United States)

Fruscione, Floriana; Valente, Pierluigi; Sterlini, Bruno; Romei, Alessandra; Baldassari, Simona; Fadda, Manuela; Prestigio, Cosimo; Giansante, Giorgia; Sartorelli, Jacopo; Rossi, Pia; Rubio, Alicia; Gambardella, Antonio; Nieus, Thierry; Broccoli, Vania; Fassio, Anna; Baldelli, Pietro; Corradi, Anna; Zara, Federico

2018-01-01

Abstract See Lerche (doi:10.1093/brain/awy073) for a scientific commentary on this article. Proline-rich transmembrane protein 2 (PRRT2) is the causative gene for a heterogeneous group of familial paroxysmal neurological disorders that include seizures with onset in the first year of life (benign familial infantile seizures), paroxysmal kinesigenic dyskinesia or a combination of both. Most of the PRRT2 mutations are loss-of-function leading to haploinsufficiency and 80% of the patients carry the same frameshift mutation (c.649dupC; p.Arg217Profs*8), which leads to a premature stop codon. To model the disease and dissect the physiological role of PRRT2, we studied the phenotype of neurons differentiated from induced pluripotent stem cells from previously described heterozygous and homozygous siblings carrying the c.649dupC mutation. Single-cell patch-clamp experiments on induced pluripotent stem cell-derived neurons from homozygous patients showed increased Na+ currents that were fully rescued by expression of wild-type PRRT2. Closely similar electrophysiological features were observed in primary neurons obtained from the recently characterized PRRT2 knockout mouse. This phenotype was associated with an increased length of the axon initial segment and with markedly augmented spontaneous and evoked firing and bursting activities evaluated, at the network level, by multi-electrode array electrophysiology. Using HEK-293 cells stably expressing Nav channel subtypes, we demonstrated that the expression of PRRT2 decreases the membrane exposure and Na+ current of Nav1.2/Nav1.6, but not Nav1.1, channels. Moreover, PRRT2 directly interacted with Nav1.2/Nav1.6 channels and induced a negative shift in the voltage-dependence of inactivation and a slow-down in the recovery from inactivation. In addition, by co-immunoprecipitation assays, we showed that the PRRT2-Nav interaction also occurs in brain tissue. The study demonstrates that the lack of PRRT2 leads to a hyperactivity of

Evaluation excitation functions for "2"8Si(n,p)"2"8Al, "3"1P(n,p)"3"1Si, and "1"1"3In(n,γ)"1"1"4"mIn reactions

International Nuclear Information System (INIS)

Zolotarev, K.I.

2014-10-01

Cross section data for "2"8Si(n,p)"2"8Al, "3"1P(n,p)"3"1Si and "1"1"3In(n,γ)"1"1"4"mIn reactions are needed for solving a wide spectrum of scientific and technical tasks. The excitation function of "2"8Si(n,p)"2"8Al reaction refers to the nuclear data involved in fusion reactor design calculations. The "2"8Si(n,p)"2"8Al reaction is interesting also as the monitor reaction for measurements at fusion facilities. Activation detectors on the basis of the 31P(n,p)31Si reaction are commonly used in the reactor dosimetry. The "1"1"3In(n,γ)"1"1"4"mIn reaction is promising regarding reactor dosimetry application for two reasons. First, due to the "1"1"4"mIn decay parameters which are rather suitable for activation measurements. Half-life of "1"1"4"mIn is equal to T_1/_2 = (49.51 ± 0.01) days and gamma spectrum accompanying decay has only one line with energy 190.27 keV and intensity (15.56 ± 0.15)%. Second, the "1"1"3In(n,γ)"1"1"4"mIn reaction rate may be measured by using one activation detector simultaneously with the "1"1"5In(n,γ)"1"1"6"mIn reaction. Preliminary analysis of existing evaluated excitation functions for "2"8Si(n,p)"2"8Al, "3"1P(n,p)"3"1Si and "1"1"3In(n,γ)"1"1"4"mIn reactions show that new evaluations are needed for all above mentioned reactions. This report is devoted to the preparation of the new evaluations of cross sections data and related covariance matrixes of uncertainties for the "2"8Si(n,p)"2"8Al, "3"1P(n,p)"3"1Si and "1"1"3In(n,γ)"1"1"4"mIn reactions.

Dissociative properties of 1,1,1,2-tetrafluoroethane obtained by computational chemistry

Science.gov (United States)

Hayashi, Toshio; Ishikawa, Kenji; Sekine, Makoto; Hori, Masaru

2018-06-01

The electronic properties and dissociative channels of the alternative to the CCl2F2 (CFC-12) refrigerant, 1,1,1,2-tetrafluoroethane (HFC-134a) with a low global warming potential (GWP, 1430), were revealed by computational chemistry. The results show that CF3 + and CHF2 + ions are mainly produced by ionization. The CF3CH2 + ion is produced by ion pair formation and by direct ionization in the energy region higher than approximately 15 eV, but also in small amounts by the ionization of the dissociated CF3CH2 radical. This information is useful for etching process engineers in leading-edge semiconductor manufacturing.

Thermal conductivities of (ZrxPu(1-x)/2Am(1-x)/2)N solid solutions

International Nuclear Information System (INIS)

Nishi, Tsuyoshi; Takano, Masahide; Akabori, Mitsuo; Arai, Yasuo

2011-01-01

The thermal conductivity of Zr-based transuranium (TRU) nitride solid solutions is important for designing subcritical cores in nitride-fueled ADS. Some results have been reported concerning the thermal conductivities of (Zr,Pu)N. However, there have been no experimental data on the thermal conductivities of Zr-based nitride solid solutions containing MA. In this study, the authors prepared sintered samples of (Zr x Pu (1-x)/2 Am (1-x)/2) N (x=0.0, 0.58, 0.80) solid solutions. The thermal diffusivity and heat capacity of (Zr x Pu (1-x)/2 Am (1-x)/2) N solid solutions were measured using a laser flash method and drop calorimetry, respectively. Thermal conductivities were determined from the measured thermal diffusivities, heat capacities and bulk densities over a temperature range of 473 to 1473 K. The thermal conductivities of (Zr 0.58 Pu 0.21 Am 0.21 )N and (Zr 0.80 Pu 0.10 Am 0.10 )N solid solutions were found to be higher than that of (Pu 0.5 Am 0.5 )N due to the high thermal conductivity of ZrN as the principal component, although they were lower than that of ZrN due to the impurifying effect of the transuranium elements. Thus, the thermal conductivities of (Zr x Pu (1-x)/2 Am (1-x)/2) N solid solutions increased with increasing ZrN concentration. Moreover, in order to help to promote the design study of nitride-fueled ADS, the thermal conductivity of the (Zr x Pu (1-x)/2 Am (1-x)/2) N solid solutions were fitted to an equation using the least squares method. (author)

Cs_7Sm_1_1[TeO_3]_1_2Cl_1_6 and Rb_7Nd_1_1[TeO_3]_1_2Br_1_6, the new tellurite halides of the tetragonal Rb_6LiNd_1_1[SeO_3]_1_2Cl_1_6 structure type

International Nuclear Information System (INIS)

Charkin, Dmitri O.; Black, Cameron; Downie, Lewis J.; Sklovsky, Dmitry E.; Berdonosov, Peter S.; Olenev, Andrei V.; Zhou, Wuzong; Lightfoot, Philip; Dolgikh, Valery A.

2015-01-01

Two new rare-earth – alkali – tellurium oxide halides were synthesized by a salt flux technique and characterized by single-crystal X-ray diffraction. The structures of the new compounds Cs_7Sm_1_1[TeO_3]_1_2Cl_1_6 (I) and Rb_7Nd_1_1[TeO_3]_1_2Br_1_6 (II) (both tetragonal, space group I4/mcm) correspond to the sequence of [MLn_1_1(TeO_3)_1_2] and [M_6X_1_6] layers and bear very strong similarities to those of known selenite analogs. We discuss the trends in similarities and differences in compositions and structural details between the Se and Te compounds; more members of the family are predicted. - Graphical abstract: Two new rare-earth – alkali – tellurium oxide halides were predicted and synthesized. - Highlights: • Two new rare-earth – alkali – tellurium oxide halides were synthesized. • They adopt slab structure of rare earth-tellurium-oxygen and CsCl-like slabs. • The Br-based CsCl-like slabs have been observed first in this layered family.

Hierarchical domain structure of lead-free piezoelectric (Na{sub 1/2} Bi{sub 1/2})TiO{sub 3}-(K{sub 1/2} Bi{sub 1/2})TiO{sub 3} single crystals

Energy Technology Data Exchange (ETDEWEB)

Luo, Chengtao, E-mail: lchentao@vt.edu; Wang, Yaojin; Ge, Wenwei; Li, Jiefang; Viehland, Dwight [Materials Science and Engineering, Virginia Tech, Blacksburg, Virginia 24061 (United States); Delaire, Olivier [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Li, Xiaobin; Luo, Haosu [Shanghai Institute of Ceramics, Chinese Academy of Sciences, 215 Chengbei Road, Jiading, Shanghai 201800 (China)

2016-05-07

We report a unique hierarchical domain structure in single crystals of (Na{sub 1/2}Bi{sub 1/2})TiO{sub 3}-xat. %(K{sub 1/2}Bi{sub 1/2})TiO{sub 3} for x = 5 and 8 by transmission electron microscopy (TEM). A high density of polar nano-domains with a lamellar morphology was found, which were self-assembled into a quadrant-like configuration, which then assembled into conventional ferroelectric macro-domains. Studies by high resolution TEM revealed that the polar lamellar regions contained a coexistence of in-phase and anti-phase oxygen octahedral tilt regions of a few nanometers in size. Domain frustration over multiple length scales may play an important role in the stabilization of the hierarchy, and in reducing the piezoelectric response of this Pb-free piezoelectric solid solution.

Casein Kinase 2 Is a Novel Regulator of the Human Organic Anion Transporting Polypeptide 1A2 (OATP1A2) Trafficking.

Science.gov (United States)

Chan, Ting; Cheung, Florence Shin Gee; Zheng, Jian; Lu, Xiaoxi; Zhu, Ling; Grewal, Thomas; Murray, Michael; Zhou, Fanfan

2016-01-04

Human organic anion transporting polypeptides (OATPs) mediate the influx of many important drugs into cells. Casein kinase 2 (CK2) is a critical protein kinase that phosphorylates >300 protein substrates and is dysregulated in a number of disease states. Among the CK2 substrates are several transporters, although whether this includes human OATPs has not been evaluated. The current study was undertaken to evaluate the regulation of human OATP1A2 by CK2. HEK-239T cells in which OATP1A2 was overexpressed were treated with CK2 specific inhibitors or transfected with CK2 specific siRNA, and the activity, expression, and subcellular trafficking of OATP1A2 was evaluated. CK2 inhibition decreased the uptake of the prototypic OATP1A2 substrate estrone-3-sulfate (E3S). Kinetic studies revealed that this was due to a decrease in the maximum velocity (Vmax) of E3S uptake, while the Michaelis constant was unchanged. The cell surface expression, but not the total cellular expression of OATP1A2, was impaired by CK2 inhibition and knockdown of the catalytic α-subunits of CK2. CK2 inhibition decreased the internalization of OATP1A2 via a clathrin-dependent pathway, decreased OATP1A2 recycling, and likely impaired OATP1A2 targeting to the cell surface. Consistent with these findings, CK2 inhibition also disrupted the colocalization of OATP1A2 and Rab GTPase (Rab)4-, Rab8-, and Rab9-positive endosomal and secretory vesicles. Taken together, CK2 has emerged as a novel regulator of the subcellular trafficking and stability of OATP1A2. Because OATP1A2 transports many molecules of physiological and pharmacological importance, the present data may inform drug selection in patients with diseases in which CK2 and OATP1A2 are dysregulated.

Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7.

Science.gov (United States)

Borges, Itamar

2014-03-01

Singlet, triplet and ionized states of the energetic molecule 1,1-diamino-2,2-dinitroethylene, known as FOX-7 or DADNE, were investigated using the symmetry-adapted-cluster configuration interaction (SAC-CI) ab initio wave function. The 20 computed singlet transitions, with 2 exceptions, were bright. The most intense singlet transitions were of the n₀→π type-typical of molecules having nitro groups. Fast intersystem crossing (ISC) from the 1¹A, 2¹A and 8¹A bright singlet transitions is possible. Other feasible ISC processes are discussed. The computed singlet and ionization spectra have similar features when compared to nitramide and N,N-dimethylnitramine molecules, which have only a nitro group. The ionization energies of the first 20 states have differences in comparison with Koopmans' energy values that can reach 3 eV. Moreover, the character of the first ionized states, dominated by single ionizations, is not the same when compared with the character resulting from application of Koopmans' theorem.

Study of epitaxial lateral overgrowth of semipolar (1 1 − 2 2) GaN by using different SiO2 pattern sizes

International Nuclear Information System (INIS)

Song, Ki-Ryong; Lee, Jae-Hwan; Han, Sang-Hyun; Yi, Hye-Rin; Lee, Sung-Nam

2013-01-01

Graphical abstract: - Highlights: • We examine comparative studies of semipolar ELO-GaN film. • Semipolar ELO-GaN film was grown by three step growth method. • The achievement of smooth surface morphology of semipolar ELO-GaN. • The crystal and optical properties was significantly improved by ELO process. - Abstract: We investigated the growth mode and the crystal properties of lateral epitaxial overgrowth (LEO) semipolar (1 1 − 2 2) GaN by using the various SiO 2 pattern sizes of 6, 8, 10 and 12 μm with the window width of 4.0 μm. By using three-step growth technique, we successfully obtained the fully-coalescenced semipolar (1 1 − 2 2) LEO-GaN films regardless of the SiO 2 pattern sizes. However, the coalescence thickness of LEO-GaN film was decreased with decreasing SiO 2 pattern size, indicating that the coalescence of semipolar (1 1 − 2 2) GaN was easily formed by decreasing the pattern size of SiO 2 mask. The full width at half maximums (FWHMs) of X-ray rocking curves (XRCs) of LEO-GaN films decreased with increasing SiO 2 pattern size. In the pattern size of 4 × 10 μm, we achieved the minimum XRCs FWHM of 537 and 368 arc s with two different X-ray incident beam directions of [1 1 − 2 − 3] and [1 − 1 0 0], respectively. Moreover, the photoluminescence bandedge emission of semipolar (1 1 − 2 2) GaN was 45 times increased by LEO process. Based on these results, we concluded that the LEO pattern size of 4 × 10 μm would effectively decrease crystal defects of semipolar (1 1 − 2 2) GaN epilayer, resulting in an improvement of the optical properties

1 CFR 456.2 - Organization.

Science.gov (United States)

2010-01-01

... 1 General Provisions 1 2010-01-01 2010-01-01 false Organization. 456.2 Section 456.2 General Provisions MISCELLANEOUS AGENCIES NATIONAL CAPITAL PLANNING COMMISSION (FREEDOM OF INFORMATION ACT REGULATIONS) § 456.2 Organization. The Commission is the central planning agency for the Federal Government in...

Crystal structure of 2,2′-({[2-(tritylsulfanylbenzyl]azanediyl}bis(ethane-2,1-diylbis(isoindoline-1,3-dione

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Ulrich Flörke

2014-09-01

Full Text Available In the structure of the title compound, C46H37N3O4S, the planes of the two isoindoline units make a dihedral angle of 77.86 (3°. The dihedral angles between the benzyl plane and the isoindoline units are 79.56 (4 and 3.74 (9°. The geometry at the S atom shows a short [1.7748 (17 Å] S—Cbenzyl and a long [1.8820 (15 Å] S—Ctrityl bond and the C—S—C angle is 108.40 (7°. N—C bond lengths around the azane N atom are in the range 1.454 (2–1.463 (2 Å. he crystal packing exhibts two rather `non-classical' C—H...O hydrogen bonds that result in stacking of the molecules along the a as well as the b axis and give rise to columnar sub-structures.

Ring opening of 2-aza-3-borabicyclo[2.2.0]hex-5-ene, the Dewar form of 1,2-dihydro-1,2-azaborine: stepwise versus concerted mechanisms

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Holger F. Bettinger

2013-04-01

Full Text Available The ring opening of the Dewar form of 1,2-dihydro-1,2-azaborine, 2-aza-3-borabicyclo[2.2.0]hex-5-ene (3 is investigated by theoretical methods by using multiconfiguration SCF (CASSCF and coupled cluster theory [CCSD(T] with basis sets up to polarised quadruple-zeta quality. The title compound was previously reported to form photochemically in cryogenic noble gas matrices from 1,2-dihydro-1,2-azaborine (4. Four reaction paths for the thermal ring opening of 3 to 4 could be identified. These are the conventional disrotatory and conrotatory electrocyclic ring-opening pathways where the BN unit is only a bystander. Two more favourable paths are stepwise and involve 1,3-boron–carbon interactions. The lowest energy barrier for the isomerisation reaction, 22 kcal mol−1, should be high enough for an experimental observation in solution. However, in solution the dimerisation of 3 is computed to have a very low barrier (3 kcal mol−1, and thus 3 is expected to be a short-lived reactive intermediate.

Synthesis, Spatial Structure and Analgesic Activity of Sodium 3-Benzylaminocarbonyl-1-methyl-2,2-dioxo-1H-2λ6,1-benzothiazin-4-olate Solvates

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Igor V. Ukrainets

2016-10-01

Full Text Available In order to obtain and then test pharmocologically any possible conformers of the new feasible analgesic N-benzyl-4-hydroxy-1-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxamide, its 4-O-sodium salt was synthesized using two methods. X-ray diffraction study made possible to determine that, depending on the chosen synthesis conditions, the above-mentioned compound forms either monosolvate with methanol or monohydrate, where organic anion exists in the form of three different conformers. Pharmacological testing of the two known pseudo-enantiomeric forms of the original N-benzylamide and of the two solvates of its sodium salt was performed simultaneously under the same conditions and in equimolar doses. Comparison of the results obtained while studying the peculiarities of the synthesized compounds spatial structure and biological properties revealed an important structure-action relationship. In particular, it was shown that the intensity of analgesic effect of different conformational isomers of N-benzyl-4-hydroxy-1-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxamide may change considerably: while low active conformers are comparable with piroxicam, highly active conformers are more than twice as effective as meloxicam.

Dissociative adsorption of CCl 4 on the Fe 3O 4(1 1 1)-(2×2) selvedge of α-Fe 2O 3(0 0 0 1)

Science.gov (United States)

Adib, K.; Mullins, D. R.; Totir, G.; Camillone, N.; Fitts, J. P.; Rim, K. T.; Flynn, G. W.; Osgood, R. M.

2003-02-01

The surface reactions of CCl 4 with the Fe 3O 4(1 1 1)-(2×2) selvedge of naturally occurring α-Fe 2O 3(0 0 0 1) single-crystals have been investigated using synchrotron X-ray photoelectron spectroscopy (XPS) and temperature-programmed desorption (TPD). CCl 4 was found to dissociate on the Fe 3O 4 surface at 100 K producing chemisorbed Cl and adsorbed CCl 2. TPD shows that the large majority of the dissociatively adsorbed CCl 2 fragments extract lattice oxygen and desorb as phosgene at >275 K. However, the XPS spectra show no evidence for the formation of surface-bound phosgene, at 100 K, indicating that its formation involves two steps. The first step, dissociation, is spontaneous at 100 K, whereas the second, oxygen atom abstraction to form phosgene, requires thermal excitation. Cl chemisorption yielded two separate species, the mono- and dichloride terminations of surface iron sites. The identification of these two surface terminations is based on the coverage dependence and the surface temperature history of their Cl 2p 3/2 peak intensity. For example, heating to >450 K allows the monochloride to transform into iron dichloride, indicating Cl adatom mobility at these temperatures.

Radio-immunoassays for glucagon-like peptides 1 and 2 (GLP-1 and GLP-2)

DEFF Research Database (Denmark)

Orskov, C; Holst, J J

1987-01-01

Gene-sequencing studies have shown that the glucagon precursor contains two additional glucagon-like sequences, the so-called glucagon-like peptides 1 and 2 (GLP-1 and GLP-2). We developed radio-immunoassays against synthetic peptides corresponding to these sequences. Antisera were raised in rabb...

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 ...

2,7-Diphenyl[1]benzothieno[3,2-b]benzothiophene, a new organic semiconductor for air-stable organic field-effect transistors with mobilities up to 2.0 cm2 V(-1) s(-1).

Science.gov (United States)

Takimiya, Kazuo; Ebata, Hideaki; Sakamoto, Katsuhiro; Izawa, Takafumi; Otsubo, Tetsuo; Kunugi, Yoshihito

2006-10-04

Vapor-deposited thin films of a newly developed sulfur-containing heteroarene, 2,7-diphenyl[1]benzothieno[3,2-b][1]benzothiophene (DPh-BTBT), were used as an active layer of OFETs, which showed excellent FET characteristics in ambient conditions with mobilities of approximately 2.0 cm2 V-1 s-1 and Ion/Ioff of 107.

An electrochemical study of the systems Li1+-xV2O4 and Li1-xVO2 (0≤x≤1)

International Nuclear Information System (INIS)

De Picciotto, L.A.; Thackeray, M.M.; Pistoia, G.

1988-01-01

Electrochemical properties of the systems Li 1±x V 2 O 4 (0≤x≤1), Li 1-x VO 2 (0≤x 2 O 4 is reversible, which confirms that lithium may be cycled, topotactically, in and out of the Li 1+x V 2 O 4 spinel structure. Delithiation of the LiV 2 O 4 spinel is irreversible; during this process the vanadium ions migrate through the oxide layers. This results in a defect rocksalt phase, which can, in turn, be relithiated by a different mechanism. Lithium extraction for the layered compound LiVO 2 yields a structure similar to the delithiated LiV 2 O 4 product. The spinel-derived compounds Li 1 +-x/V 2 O 4 (0 -3 Ω -1 cm -1 at x=0 and 10 -6 Ω -1 cm -1 at x=1. Lithium diffusion rates in Li 1±x V 2 O 4 samples increase with lithiation from D=4x10 -10 cm 2 /s in LiV 2 O 4 to D=6x10 -8 cm 2 /s in Li 2 V 2 O 4 . Intermediate values of D are obtained in the delithiated compound Li 0.28 V 2 O 4 and in the layered oxide LiVO 2 ; significantly lower values of D, viz. 1x10 -11 cm 2 /s and 4x10 -11 cm 2 /s , are found in the spinels LiMn 2 O 4 and Fe 3 O 4 respectively. 28 refs.; 5 figs.; 1 table

2-([1,2,4]triazolo[1,5-c]quinazolin-2-yl-alkyl-(alkaryl-, aryl--amines and their derivatives. (3Н-quinazolin-4-ylidenhydrazides (1,3-dioxo-1,3-dihydro-2H-isoindol-2-ylalkyl-(alkaryl-, aryl-carboxylic acids: features of synthesis, modification and ant

Directory of Open Access Journals (Sweden)

Yu. V. Martynenko

2016-08-01

Full Text Available The combination of different «pharmacophore» components in one structure connected via «linker» functional groups is one of the major and justified approaches for the synthesis of new biologically active substances. In this area (3Н-quinazoline-4-ylidenhydrazides (1,3-dioxo-1,3-dihydro-2H-іsoindol-2-yl-alkyl-(aralkyl-, aryl-carboxylic acids are the most interesting compounds. They contain quinazoline and іsoindole fragments united through аlkyl, аlkaryl and аryl groups and furthermore can be used for the synthesis of new heterocycles. Aim: The purpose of this work is to find antimicrobial and antifungal agents among (3H-quinazolin-4-ylidenehydrazides (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl-alkyl-(alkaryl-, aryl-carboxylic acids and their fused derivatives and to establish physical-chemical properties of these compounds and to correlate «structure – activity relationship» for structure optimization. Methods and results. The study of microbiological activity was conducted by disco-diffusion method on Mueller-Hinton agar on the following strains of microorganisms: gram-positive cocci (Staphylococcus aureus ATCC 25923, Enterococcus aeruginosa, E. faecalis ATCC 29212, gram-negative bacteria (Pseudomonas aeruginosa PSS27853, Escherichia coli ATCC 25922, facultative anaerobic gram-negative bacteria (Klebsiella pneumoniaе and fungi (Candida albicans ATCC 885653. Conclusion. The protected aminoacids were used to synthesize unknown (3H-quinazolin-4-ylidenehydrazides (1,3-dioxo-1,3-dihydroisoindolo-2-yl-alkyl-(alkaryl-, aryl-carboxylic acids in the reactions of nucleophilic substitution for the first time. While new [1,2,4]triazolo[1,5-c]quinazolin-2-yl-alkyl-(alkaryl-, aryl-- isoindol-1,3(2H-diones were received by heterocyclization of the last. Structure and identity have been confirmed by elemental analysis, physical and chemical methods (1H NMR spectroscopy, mass-spectrometry. Analysis of the results of microbiological study shows, that

Crystal structure of 2-((1E-{2-[bis(2-methylbenzylsulfanylmethylidene]hydrazin-1-ylidene}methyl-6-methoxyphenol

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Enis Nadia Md Yusof

2015-04-01

Full Text Available In the title compound, C25H26N2O2S2, the central CN2S2 atoms are almost coplanar (r.m.s. deviation = 0.0058 Å. One phenyl ring clearly lies to one side of the central plane, while the other is oriented in the plane but splayed. Despite the different relative orientations, the phenyl rings form similar dihedral angles of 64.90 (3 and 70.06 (3° with the central plane, and 63.28 (4° with each other. The benzene ring is twisted with respect to the central plane, forming a dihedral angle of 13.17 (7°. The S2C=N, N—N and N—N=C bond lengths of 1.2919 (19, 1.4037 (17 and 1.2892 (19 Å, respectively, suggest limited conjugation over these atoms; the configuration about the N—N=C bond is E. An intramolecular O—H...N hydrogen bond is noted. In the crystal, phenyl–methoxy C—H...O and phenyl–phenyl C—H...π interactions lead to supramolecular double chains parallel to the b axis. These are connected into a layer via methyl–phenyl C—H...π interactions, and layers stack along the a axis, being connected by weak π–π interactions between phenyl rings [inter-centroid distance = 3.9915 (9 Å] so that a three-dimensional architecture ensues.

Synthesis, crystal structure and properties of [Co(L2](ClO42 (L=1,3-bis(1H-benzimidazol-2-yl-2-oxapropane

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Tavman Aydin

2015-01-01

Full Text Available The reaction of 1,3-bis(1H-benzimidazol-2-yl-2-oxapropane (L with Co(ClO42•6H2O in absolute ethanol produces di[1,3-bis(1H-benzimidazol-2-yl-2-oxapropane-k2N,N’]cobalt(IIdiperchlorate chelate complex ([Co(L2](ClO42, 1. The complex 1 was characterized by elemental analysis, magnetic moment, molar conductivity, thermogravimetric analysis, FT-IR, UV-visible, mass spectrometry, and its solid state structure was determined by single crystal X-ray diffraction. According to the thermogravimetric analysis data, there is no any water coordinated or uncoordinated in 1 as well as elemental analysis. The complex 1 has 1:2 M:L ionic characteristic according to the molar conductivity. In the complex, the distances between the cobalt and the ethereal oxygen atoms (Co1-O2: 2.805(3; Co2-O1: 2.752(2 Å show the semi-coordination bonding and the Co(II ion is six-coordinated with a N4O2 ligand set, resulting in a distorted octahedron.

A 4Σ1/2-X2Π1/2 transition in the electronic spectrum of the CuS molecule

International Nuclear Information System (INIS)

Lefebvre, Y.; Delaval, J.M.; Schamps, J.

1991-01-01

The (0-0) band of a new 4 Σ 1/2 -X 2 Π 1/2 transition has been observed in the hollow cathode emission spectra of the CuS molecule. Rotational analysis provides the following molecular constants (in cm -1 ) for the D 4 Σ 1/2 state: T 0 = 23112.88; B 0 = 0.17453; p 0 = 0.858; p 0j = 3.3x10 -6 ; D 0 = 0.11x10 -6 . Pulsed dye laser fluorescence experiments confirm the general diagram of the observed CuS electronic states. (orig.)

Solidification of Bi2Sr2Ca1Cu2Oy and Bi2Sr1.75Ca0.25CuOy

International Nuclear Information System (INIS)

Holesinger, T.G.; Miller, D.J.; Viswanathan, H.K.; Chumbley, L.S.

1993-01-01

The solidification processes for the compositions Bi 2 Sr 2 CaCu 2 O y (2212) and Bi 2 Sr 1.75 Ca 0.25 CuO y (2201) were determined as a function of oxygen partial pressure. During solidification in argon, the superconducting phases were generally not observed to form for either composition. In both cases, the solidus is lowered to approximately 750 degree C. Solidification of Bi 2 Sr 1.75 Ca 0.25 CuO y in Ar resulted in a divorced eutectic structure of Bi 2 Sr 2-x Ca x O y (22x) and Cu 2 O while solidification of Bi 2 Sr 2 CaCu 2 O y in Ar resulted in a divorced eutectic structure of Bi 2 Sr 3-x Ca x O y (23x) and Cu 2 O. Solidification of Bi 2 Sr 1.75 Ca 0.25 CuO y in O 2 resulted in large grains of 2201 interspersed with small regions containing the eutectic structure of 22x and CuO/Cu 2 O. Solidification of Bi 2 Sr 2 CaCu 2 O y in partial pressures of 1%, 20%, and 100% oxygen resulted in multiphase samples consisting of 2212, 2201, some alkaline-earth cuprates, and both divorced eutectic structures found during solidification in Ar. For both compositions, these latter structures can be attributed to oxygen deficiencies present in the melt regardless of the overpressure of oxygen. These eutectic structures are unstable and convert into the superconducting phases during subsequent anneals in oxygen. The formation process of the 2212 phase during solidification from the melt was determined to proceed through an intermediate state involving the 2201 phase

Altered expression of hyaluronan, HAS1-2, and HYAL1-2 in oral lichen planus.

Science.gov (United States)

Siponen, Maria; Kullaa, Arja; Nieminen, Pentti; Salo, Tuula; Pasonen-Seppänen, Sanna

2015-07-01

Oral lichen planus (OLP) is an immune-mediated mucosal disease of unclear etiology and of unresolved pathogenesis. Hyaluronan (HA) is an extracellular matrix glycosaminoglycan involved in inflammation and tumor progression. However, its presence in OLP has not been reported. We therefore aimed to study the immunohistochemical expression of HA, its receptor CD44, hyaluronan synthases (HAS1-3), and hyaluronidases (HYAL1-2) in OLP. The presence of HA, CD44, HAS1-3, and HYAL1-2 was studied by immunohistochemical methods in 55 OLP and 23 control oral mucosal specimens (CTR). The localization, intensity, and differences of the epithelial expression between OLP and CTRs were analyzed. HA and CD44 were found on cell membranes in the epithelial basal and intermediate layers in CTR and OLP specimens. The HA staining intensity was stronger in the basal layer of the epithelium in OLP than in CTRs (P < 0.001). HAS1 (P = 0.001) and HAS2 (P < 0.001) showed stronger staining in the basal and weaker staining in the superficial (P < 0.001) epithelial layers in OLP than in CTRs. The immunostaining of HAS3 was low in both OLP and CTRs. Positive HYAL1 and HYAL2 staining were mainly found in the basal and intermediate epithelial layers, and their intensities were significantly increased in OLP, except HYAL 2 in the intermediate epithelial layer. HA, HAS1-2, and HYAL1-2 have altered expression in OLP compared to CTRs and may therefore have a role in OLP pathogenesis. © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Structural and electrical properties of (1-x)(Na1/2Bi1/2)TiO3-xPb(Mg1/3Nb2/3)O3 solid solution

International Nuclear Information System (INIS)

Lee, J.-K.; Yi, J.Y.; Hong, K.S.

2004-01-01

Structural, dielectric and piezoelectric properties of (1-x)(Na 1/2 Bi 1/2 )TiO 3 -xPb(Mg 1/3 Nb 2/3 )O 3 (NBT-xPMN) solid solution have been investigated. An addition of PMN into NBT transformed the structure of sintered samples from rhombohedral to pseudocubic phase where x is larger than 0.1. In calcined powders, however, the intermediate structure were observed between rhombohedral and cubic phases near x=0.1. The formation of solid solution between NBT and PMN modified the dielectric and piezoelectric properties of NBT to be suitable for high temperature dielectric and piezoelectric material. With increasing the content of PMN, the temperature-stability of ε r (T) increased and the high temperature dielectric loss decreased. In addition, the piezoelectric property of NBT-xPMN was enhanced, for the decrease of coercive field and conductivity promoted the domain reversal under the high electric field of the poling process

Density of Na2O-Li2O-SiO2-B2O3 Molten Slag at 1 803-1 873 K

Institute of Scientific and Technical Information of China (English)

XIAO Feng; FANG Liang

2004-01-01

The density of three kinds of molten slags was measured by modified sessile drop method at 1 803-1 873 K. The density of molten slag is found to decrease with increasing temperature. The temperature coefficients of Na2O-Li2O-SiO2 and Li2O-SiO2-B2O3 slag are smaller than that of Na2O-B2O3 slag. The molar volume of slags increases with increasing temperature.

(Benzyl isocyanide-κC1chlorido(2-chloro-3-dimethylamino-1-phenylprop-1-en-1-yl-κ2C1,Npalladium(II

Directory of Open Access Journals (Sweden)

Ana C. Mafud

2013-01-01

Full Text Available In the title compound, [Pd(C11H13ClNCl(C8H7N], which crystallized in the chiral space group P212121, the PdII atom is coordinated by two C atoms, a Csp2 atom of the 2-chloro-3-dimethylamino-1-phenylprop-1-en-1-yl ligand and a Csp atom from the benzyl isocyanide ligand, as well as an N atom of the ligand and a Cl atom, in a square-planar geometry. In the complex, there is a short C—H...Cl hydrogen bond and a C—H...π interaction. In the crystal, molecules are linked via C—H...Cl hydrogen bonds, forming chains along the a-axis direction.

Epitaxial growth of lithium fluoride on the (1 1 1) surface of CaF 2

Science.gov (United States)

Klumpp, St; Dabringhaus, H.

1999-08-01

Growth of lithium fluoride by molecular beam epitaxy on the (1 1 1) surface of calcium fluoride crystals was studied by TEM and LEED for crystal temperatures from 400 to 773 K and impinging lithium fluoride fluxes from 3×10 11 to 3×10 14 cm -2 s -1. Growth starts, usually, at the steps on the (1 1 1) surface of CaF 2. For larger step distances and at later growth stages also growth on the terraces between the steps is found. Preferably, longish, roof-like crystallites are formed, which can be interpreted by growth of LiF(2 0 1¯)[0 1 0] parallel to CaF 2(1 1 1)[ 1¯ 0 1]. To a lesser extent square crystallites, i.e. growth with LiF(0 0 1), and, rarely, three-folded pyramidal crystallites, i.e. growth with LiF(1 1 1) parallel to CaF 2(1 1 1), are observed. While the pyramidal crystallites show strict epitaxial orientation with LiF[ 1¯ 0 1]‖CaF 2[ 1¯ 0 1] and LiF[ 1¯ 0 1]‖CaF 2[1 2¯ 1], only about 80% of the square crystallites exhibit an epitaxial alignment, where LiF[1 0 0]‖CaF 2[ 1¯ 0 1] is preferred to LiF[1 1 0]‖CaF 2[ 1¯ 0 1]. The epitaxial relationships are discussed on the basis of theoretically calculated adsorption positions of the lithium fluoride monomer and dimer on the terrace and at the steps of the CaF 2(1 1 1) surface.

Experimental infection of clade 1.1.2 (H5N1), clade 2.3.2.1c (H5N1) and clade 2.3.4.4 (H5N6) highly pathogenic avian influenza viruses in dogs.

Science.gov (United States)

Lyoo, K S; Na, W; Phan, L V; Yoon, S W; Yeom, M; Song, D; Jeong, D G

2017-12-01

Since the emergence of highly pathogenic avian influenza (HPAI) H5N1 in Asia, the haemagglutinin (HA) gene of this virus lineage has continued to evolve in avian populations, and H5N1 lineage viruses now circulate concurrently worldwide. Dogs may act as an intermediate host, increasing the potential for zoonotic transmission of influenza viruses. Virus transmission and pathologic changes in HPAI clade 1.1.2 (H5N1)-, 2.3.2.1c (H5N1)- and 2.3.4.4 (H5N6)-infected dogs were investigated. Mild respiratory signs and antibody response were shown in dogs intranasally infected with the viruses. Lung histopathology showed lesions that were associated with moderate interstitial pneumonia in the infected dogs. In this study, HPAI H5N6 virus replication in dogs was demonstrated for the first time. Dogs have been suspected as a "mixing vessel" for reassortments between avian and human influenza viruses to occur. The replication of these three subtypes of the H5 lineage of HPAI viruses in dogs suggests that dogs could serve as intermediate hosts for avian-human influenza virus reassortment if they are also co-infected with human influenza viruses. © 2017 Blackwell Verlag GmbH.

4-Methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylic Acid. Peculiarities of Preparation, Structure, and Biological Properties

Directory of Open Access Journals (Sweden)

Igor V. Ukrainets

2018-03-01

Full Text Available In order to determine the regularities of the structure–analgesic activity relationship, the peculiarities of obtaining, the spatial structure, and biological properties of 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylic acid and some of its derivatives have been studied. Using nuclear magnetic resonance (NMR spectroscopy and X-ray diffraction analysis, it has been proven that varying the reaction conditions using alkaline hydrolysis of methyl 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate makes it possible to successfully synthesize a monohydrate of the target acid, its sodium salt, or 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine. The derivatographic study of the thermal stability of 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylic acid monohydrate has been carried out; based on this study, the optimal conditions completely eliminating the possibility of unwanted decomposition have been proposed for obtaining its anhydrous form. It has been shown that 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine is easily formed during the decarboxylation of not only 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylic acid, but also its sodium salt, which is capable of losing СО2 both in rather soft conditions of boiling in an aqueous solution, and in more rigid conditions of dry heating. The NMR spectra of the compounds synthesized are given; their spatial structure is discussed. To study the biological properties of 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylic acid and its sodium salt, the experimental model of inflammation caused by subplantar introduction of the carrageenan solution in one of the hind limbs of white rats was used. The anti-inflammatory activity and analgesic effect were assessed by the degree of edema reduction and the ability to affect the pain response compared to the animals of control groups. According to the results of the tests performed, it has been found that after intraperitoneal injection

Synthesis and characterization of the 1.1 adducts of copper(1) halides with bidentatate N,N-bis(benzophenone)-1,2-diiminoethane Schiff bases: Crystal structures of [Cu(bz2en)2][CuX2](X=Br,l) complexes

NARCIS (Netherlands)

Kia, Reza; Mirkhani, Valiollah; Harkema, Sybolt; van Hummel, G.J.

2007-01-01

1:1 adducts of N,N′-bis(benzophenone)-1,2-diiminoethane (bz2en) with copper(I) chloride, bromide and iodide, [Cu(bz2en)2][CuX2] (X = Cl, Br, and I), have been synthesized and the structures of the solid bromide and iodide adducts were determined by X-ray crystallography from single-crystal data. The

Synthesis, antimicrobial, and anti-inflammatory activities of novel 2-[3-(1-adamantyl)-4-substituted-5-thioxo-1,2,4-triazolin-1-yl] acetic acids, 2-[3-(1-adamantyl)-4-substituted-5-thioxo-1,2,4-triazolin-1-yl]propionic acids and related derivatives.

Science.gov (United States)

Al-Deeb, Omar A; Al-Omar, Mohamed A; El-Brollosy, Nasser R; Habib, Elsayed E; Ibrahim, Tarek M; El-Emam, Ali A

2006-01-01

The reaction of 3-(1-adamantyl)-4-substituted-1,2,4-triazoline-5-thiones 3a-g with sodium chloroacetate, in ethanolic sodium hydroxide yielded the corresponding N1-acetic acid derivatives 4a-g. The interaction of 3a-g with ethyl 2-bromopropionate in acetone, in the presence of potassium carbonate, yielded the corresponding N1-ethyl propionate derivatives 5a-g, which upon hydrolysis with aqueous sodium hydroxide afforded the corresponding propionic acid derivatives 6a-g. Similarly, the reaction of 3-(1-adamantyl)-4-amino-1,2,4-triazoline-5-thione 7 with sodium chloroacetate in ethanolic sodium hydroxide yielded the corresponding N1-acetic acid derivative 8. On the other hand, the reaction of 2-(1-adamantyl)-1,3,4-oxadiazoline-5-thione 9 with sodium chloroacetate yielded the corresponding S-acetic acid derivative 10. Compounds 4a-g, 5b, 5c, 5g, 6a-g, 8 and 10 were tested for in vitro activities against a panel of Gram-positive and Gram-negative bacteria and the yeast-like pathogenic fungus Candida albicans. Several derivatives produced good or moderate activities particularly against Bacillus subtilis. In addition, the in vivo anti-inflammatory activities of these compounds were determined using the carrageenin-induced paw oedema method in rats. Compounds 4a, 4b, 4e, 4f, 6f, 6g and 10 produced good dose-dependent anti-inflammatory activities.

High sensitivity cavity ring down spectroscopy of N_2O near 1.22 µm: (II) "1"4N_2"1"6O line intensity modeling and global fit of "1"4N_2"1"8O line positions

International Nuclear Information System (INIS)

Tashkun, S.A.; Perevalov, V.I.; Karlovets, E.V.; Kassi, S.; Campargue, A.

2016-01-01

In a recent work (Karlovets et al., 2016 [1]), we reported the measurement and rovibrational assignments of more than 3300 transitions belonging to 64 bands of five nitrous oxide isotopologues ("1"4N_2"1"6O, "1"4N"1"5N"1"6O, "1"5N"1"4N"1"6O, "1"4N_2"1"8O and "1"4N_2"1"7O) in the high sensitivity CRDS spectrum recorded in the 7915–8334 cm"−"1 spectral range. The assignments were performed by comparison with predictions of the effective Hamiltonian models developed for each isotopologue. In the present paper, the large amount of measurements from our previous work mentioned above and literature are gathered to refine the modeling of the nitrous oxide spectrum in two ways: (i) improvement of the intensity modeling for the principal isotopologue, "1"4N_2"1"6O, near 8000 cm"−"1 from a new fit of the relevant effective dipole moment parameters, (ii) global modeling of "1"4N_2"1"8O line positions from a new fit of the parameters of the global effective Hamiltonian using an exhaustive input dataset collected in the literature in the 12–8231 cm"−"1 region. The fitted set of 81 parameters allowed reproducing near 5800 measured line positions with an RMS deviation of 0.0016 cm"−"1. The dimensionless weighted standard deviation of the fit is 1.22. As an illustration of the improvement of the predictive capabilities of the obtained effective Hamiltonian, two new "1"4N_2"1"8O bands could be assigned in the CRDS spectrum in the 7915–8334 cm"−"1 spectral range. A line list at 296 K has been generated in the 0–10,700 cm"−"1 range for "1"4N_2"1"8O in natural abundance with a 10"−"3"0 cm/molecule intensity cutoff. - Highlights: • Line parameters of two new "1"4N_2"1"8O bands centered at 7966 cm"−"1 and at 8214 cm"−"1. • Refined sets of the "1"4N_2"1"6O effective dipole moment parameters for ΔP=13,14 series. • Global modeling of "1"4N_2"1"8O line positions and intensities in the 12–8231 cm"−"1 range. • 5800 observed of "1"4N_2"1"8O line positions

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.

Chemistry of CCl 4 on Fe 3O 4(1 1 1)-(2 × 2) surfaces in the presence of adsorbed D 2O studied by temperature programmed desorption

Science.gov (United States)

Adib, K.; Totir, G. G.; Fitts, J. P.; Rim, K. T.; Mueller, T.; Flynn, G. W.; Joyce, S. A.; Osgood, R. M.

2003-07-01

Temperature programmed desorption (TPD) was used to study surface reactions of Fe 3O 4(1 1 1)-(2 × 2) sequentially exposed, at ˜100 K, to vapor-phase D 2O and CCl 4. Previous TPD and XPS results have indicated that in the absence of D 2O, CCl 4 dissociatively adsorbs on Fe 3O 4(1 1 1) producing chemisorbed Cl and CCl 2. Subsequent heating of the surface results in abstraction of lattice iron and oxygen atoms and causes them to desorb as FeCl 2 and OCCl 2, respectively. This study shows that when this Fe 3O 4 surface is exposed only to D 2O, TPD measures a rich surface chemistry with multiple desorption events extending as high as ˜800 K, indicating dissociative adsorption of D 2O on the Fe 3O 4(1 1 1) surface. After sequential exposure to D 2O and then CCl 4, the production of FeCl 2 and OCCl 2 from adsorbed CCl 4 is suppressed, indicating that D 2O fragments block the surface reactive sites.

Thermogravimetric analysis, kinetic study, and pyrolysis-GC/MS analysis of 1,1'-azobis-1,2,3-triazole and 4,4'-azobis-1,2,4-triazole.

Science.gov (United States)

Jia, Chenhui; Li, Yuchuan; Zhang, Shujuan; Fei, Teng; Pang, Siping

2018-03-01

In general, the greater the number of directly linked nitrogen atoms in a molecule, the better its energetic performance, while the stability will be accordingly lower. But 1,1'-azobis-1,2,3-triazole (1) and 4,4'-azobis-1,2,4-triazole (2) show remarkable properties, such as high enthalpies of formation, high melting points, and relatively high stabilities. In order to rationalize this unexpected behavior of the two compounds, it is necessary to study their thermal decompositions and pyrolyses. Although a great deal of research has been focused on the synthesis and characterization of energetic materials with 1 and 2 as the backbone, a complete report on their fundamental thermodynamic parameters and thermal decomposition properties has not been published. Thermogravimetric-differential scanning calorimetry were used to obtain the thermal decomposition data of the title compounds. Kissinger and Ozawa-Doyle methods, the two selected non-isothermal methods, are presented for analysis of the solid-state kinetic data. Pyrolysis-gas chromatography/mass spectrometry was used to study the pyrolysis process of the title compounds. The DSC curves show that the thermal decompositions of 1 and 2 are at different heating rates involved a single exothermic process. The TG curves provide insight into the total weight losses from the compounds associated with this process. At different pyrolysis temperatures, the compositions and types of the pyrolysis products differ greatly and the pyrolysis reaction at 500 °C is more thorough than 400 °C. Apparent activation energies (E) and pre-exponential factors (lnA/s -1 ) are 291.4 kJ mol -1 and 75.53 for 1; 396.2 kJ mol -1 and 80.98 for 2 (Kissinger). The values of E are 284.5 kJ mol -1 for 1 and 386.1 kJ mol -1 for 2 (Ozawa-Doyle). The critical temperature of thermal explosion (T b ) is evaluated as 187.01 °C for 1 and 282.78 °C for 2. The title compounds were broken into small fragment ions under the pyrolysis conditions

Characterization of Human Disease Phenotypes Associated with Mutations in TREX1, RNASEH2A, RNASEH2B, RNASEH2C, SAMHD1, ADAR, and IFIH1

NARCIS (Netherlands)

Crow, Y.J.; Chase, D.S.; Schmidt, J.L.; Szynkiewicz, M.; Forte, G.M.A.; Gornall, H.L.; Oojageer, A.; Anderson, B.; Pizzino, A.; Helman, G.; Abdel-Hamid, M.S.; Abdel-Salam, G.M.; Ackroyd, S.; Aeby, A.; Agosta, G.; Albin, C.; Allon-Shalev, S.; Arellano, M.; Ariaudo, G.; Aswani, V.; Babul-Hirji, R.; Baildam, E.M.; Bahi-Buisson, N.; Bailey, K.M.; Barnerias, C.; Barth, M.; Battini, R.; Beresford, M.W.; Bernard, G.; Bianchi, M.; de Villemeur, T.B.; Blair, E.M.; Bloom, M.; Burlina, A.B.; Carpanelli, M.L.; Carvalho, D.R.; Castro-Gago, M.; Cavallini, A.; Cereda, C.; Chandler, K.E.; Chitayat, D.A.; Collins, A.E.; Corcoles, C.S.; Cordeiro, N.J.V.; Crichiutti, G.; Dabydeen, L.; Dale, R.C.; D'Arrigo, S.; De Goede, C.G.E.L.; de Laet, C.; De Waele, L.M.H.; Denzler, I.; Desguerre, I.; Devriendt, K.; Di Rocco, M.; Fahey, M.C.; Fazzi, E.; Ferrie, C.D.; Figueiredo, A.; Gener, B.; Goizet, C.; Gowrinathan, N.R.; Gowrishankar, K.; Hanrahan, D.; Isidor, B.; Kara, L.; Khan, N.; King, M.D.; Kirk, E.P.; Kumar, R.; Lagae, L.; Landrieu, P.; Lauffer, H.; Laugel, V.; La Piana, R.; Lim, M.J.; Lin, J.P.S.M.; Linnankivi, T.; Mackay, M.T.; Marom, D.R.; Lourenco, C.M.; McKee, S.A.; Moroni, I.; Morton, J.E.V.; Moutard, M.L.; Murray, K.; Nabbout, R.; Nampoothiri, S.; Nunez-Enamorado, N.; Oades, P.J.; Olivieri, I.; Ostergaard, J.R.; Perez-Duenas, B.; Prendiville, J.S.; Ramesh, V.; Rasmussen, M.; Regal, L.; Ricci, F.; Rio, M.; Knaap, M.; Orcesi, S.; Rice, G.I.

2015-01-01