Freeman-Durden Decomposition with Oriented Dihedral Scattering

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Yan Jian

2014-10-01

Full Text Available In this paper, when the azimuth direction of polarimetric Synthetic Aperature Radars (SAR differs from the planting direction of crops, the double bounce of the incident electromagnetic waves from the terrain surface to the growing crops is investigated and compared with the normal double bounce. Oriented dihedral scattering model is developed to explain the investigated double bounce and is introduced into the Freeman-Durden decomposition. The decomposition algorithm corresponding to the improved decomposition is then proposed. The airborne polarimetric SAR data for agricultural land covering two flight tracks are chosen to validate the algorithm; the decomposition results show that for agricultural vegetated land, the improved Freeman-Durden decomposition has the advantage of increasing the decomposition coherency among the polarimetric SAR data along the different flight tracks.

Predicting beta-turns and their types using predicted backbone dihedral angles and secondary structures.

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Kountouris, Petros; Hirst, Jonathan D

2010-07-31

Beta-turns are secondary structure elements usually classified as coil. Their prediction is important, because of their role in protein folding and their frequent occurrence in protein chains. We have developed a novel method that predicts beta-turns and their types using information from multiple sequence alignments, predicted secondary structures and, for the first time, predicted dihedral angles. Our method uses support vector machines, a supervised classification technique, and is trained and tested on three established datasets of 426, 547 and 823 protein chains. We achieve a Matthews correlation coefficient of up to 0.49, when predicting the location of beta-turns, the highest reported value to date. Moreover, the additional dihedral information improves the prediction of beta-turn types I, II, IV, VIII and "non-specific", achieving correlation coefficients up to 0.39, 0.33, 0.27, 0.14 and 0.38, respectively. Our results are more accurate than other methods. We have created an accurate predictor of beta-turns and their types. Our method, called DEBT, is available online at http://comp.chem.nottingham.ac.uk/debt/.

Tuning cofactor redox potentials: the 2-methoxy dihedral angle generates a redox potential difference of >160 mV between the primary (Q(A)) and secondary (Q(B)) quinones of the bacterial photosynthetic reaction center.

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Taguchi, Alexander T; Mattis, Aidas J; O'Malley, Patrick J; Dikanov, Sergei A; Wraight, Colin A

2013-10-15

Only quinones with a 2-methoxy group can act simultaneously as the primary (QA) and secondary (QB) electron acceptors in photosynthetic reaction centers from Rhodobacter sphaeroides. (13)C hyperfine sublevel correlation measurements of the 2-methoxy in the semiquinone states, SQA and SQB, were compared with quantum mechanics calculations of the (13)C couplings as a function of the dihedral angle. X-ray structures support dihedral angle assignments corresponding to a redox potential gap (ΔEm) between QA and QB of ~180 mV. This is consistent with the failure of a ubiquinone analogue lacking the 2-methoxy to function as QB in mutant reaction centers with a ΔEm of ≈160-195 mV.

Pairwise NMR experiments for the determination of protein backbone dihedral angle Φ based on cross-correlated spin relaxation

International Nuclear Information System (INIS)

Takahashi, Hideo; Shimada, Ichio

2007-01-01

Novel cross-correlated spin relaxation (CCR) experiments are described, which measure pairwise CCR rates for obtaining peptide dihedral angles Φ. The experiments utilize intra-HNCA type coherence transfer to refocus 2-bond J NCα coupling evolution and generate the N (i)-C α (i) or C'(i-1)-C α (i) multiple quantum coherences which are required for measuring the desired CCR rates. The contribution from other coherences is also discussed and an appropriate setting of the evolution delays is presented. These CCR experiments were applied to 15 N- and 13 C-labeled human ubiquitin. The relevant CCR rates showed a high degree of correlation with the Φ angles observed in the X-ray structure. By utilizing these CCR experiments in combination with those previously established for obtaining dihedral angle Ψ, we can determine high resolution structures of peptides that bind weakly to large target molecules

The power of hard-sphere models: explaining side-chain dihedral angle distributions of Thr and Val.

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Zhou, Alice Qinhua; O'Hern, Corey S; Regan, Lynne

2012-05-16

The energy functions used to predict protein structures typically include both molecular-mechanics and knowledge-based terms. In contrast, our approach is to develop robust physics- and geometry-based methods. Here, we investigate to what extent simple hard-sphere models can be used to predict side-chain conformations. The distributions of the side-chain dihedral angle χ(1) of Val and Thr in proteins of known structure show distinctive features: Val side chains predominantly adopt χ(1) = 180°, whereas Thr side chains typically adopt χ(1) = 60° and 300° (i.e., χ(1) = ±60° or g- and g(+) configurations). Several hypotheses have been proposed to explain these differences, including interresidue steric clashes and hydrogen-bonding interactions. In contrast, we show that the observed side-chain dihedral angle distributions for both Val and Thr can be explained using only local steric interactions in a dipeptide mimetic. Our results emphasize the power of simple physical approaches and their importance for future advances in protein engineering and design. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Normal mode analysis based on an elastic network model for biomolecules in the Protein Data Bank, which uses dihedral angles as independent variables.

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Wako, Hiroshi; Endo, Shigeru

2013-06-01

We have developed a computer program, named PDBETA, that performs normal mode analysis (NMA) based on an elastic network model that uses dihedral angles as independent variables. Taking advantage of the relatively small number of degrees of freedom required to describe a molecular structure in dihedral angle space and a simple potential-energy function independent of atom types, we aimed to develop a program applicable to a full-atom system of any molecule in the Protein Data Bank (PDB). The algorithm for NMA used in PDBETA is the same as the computer program FEDER/2, developed previously. Therefore, the main challenge in developing PDBETA was to find a method that can automatically convert PDB data into molecular structure information in dihedral angle space. Here, we illustrate the performance of PDBETA with a protein-DNA complex, a protein-tRNA complex, and some non-protein small molecules, and show that the atomic fluctuations calculated by PDBETA reproduce the temperature factor data of these molecules in the PDB. A comparison was also made with elastic-network-model based NMA in a Cartesian-coordinate system. Copyright © 2013 Elsevier Ltd. All rights reserved.

Homological functor of a torsion free crystallographic group of dimension five with a nonabelian point group

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Ting, Tan Yee; Idrus, Nor'ashiqin Mohd.; Masri, Rohaidah; Sarmin, Nor Haniza; Hassim, Hazzirah Izzati Mat

2014-06-01

Torsion free crystallographic groups, called Bieberbach groups, appear as fundamental groups of compact, connected, flat Riemannian manifolds and have many interesting properties. New properties of the group can be obtained by, not limited to, exploring the groups and by computing their homological functors such as nonabelian tensor squares, the central subgroup of nonabelian tensor squares, the kernel of the mapping of nonabelian tensor squares of a group to the group and many more. In this paper, the homological functor, J(G) of a centerless torsion free crystallographic group of dimension five with a nonabelian point group which is a dihedral point group is computed using commutator calculus.

t-3-Benzyl-r-2,c-6-diphenylpiperidin-4-one oxime

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R. Arulraj

2016-12-01

Full Text Available In the title compound, C24H24N2O [systematic name: (E-3-benzyl-2,6-diphenylpiperidin-4-one oxime], the piperidine ring adopts a slightly distorted chair conformation and the phenyl rings and the benzyl group substituents are attached equatorially. The oxime group makes a dihedral angle of 42.88 (12° with the piperidine ring. The dihedral angle between the phenyl rings is 71.96 (8°. The benzyl ring makes dihedral angles of 63.01 (8 and 59.35 (8° with the two phenyl rings. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming C(7 chains along the c axis. The chains are linked by C—H...π interactions, forming slabs lying parallel to the bc plane.

2-Chloro-N-(3-chlorophenylbenzamide

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B. Thimme Gowda

2008-07-01

Full Text Available In the structure of the the title compound, C13H9Cl2NO, the N—H and C=O groups are mutually trans. Furthermore, the conformation of the C=O group is syn to the ortho-chloro group in the benzoyl ring, while the N—H bond is anti to the meta-chloro group in the aniline ring. The amide group forms dihedral angles of 89.11 (19 and 22.58 (37°, respectively, with the benzoyl and aniline rings, while the benzoyl and aniline rings form a dihedral angle of 69.74 (14°. The molecules are linked into infinite chains through intermolecular N—H...O hydrogen bonds.

Characteristic conformation of Mosher's amide elucidated using the cambridge structural database.

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Ichikawa, Akio; Ono, Hiroshi; Mikata, Yuji

2015-07-16

Conformations of the crystalline 3,3,3-trifluoro-2-methoxy-2-phenylpropanamide derivatives (MTPA amides) deposited in the Cambridge Structural Database (CSD) were examined statistically as Racid-enantiomers. The majority of dihedral angles (48/58, ca. 83%) of the amide carbonyl groups and the trifluoromethyl groups ranged from -30° to 0° with an average angle θ1 of -13°. The other conformational properties were also clarified: (1) one of the fluorine atoms was antiperiplanar (ap) to the amide carbonyl group, forming a staggered conformation; (2) the MTPA amides prepared from primary amines showed a Z form in amide moieties; (3) in the case of the MTPA amide prepared from a primary amine possessing secondary alkyl groups (i.e., Mosher-type MTPA amide), the dihedral angles between the methine groups and the carbonyl groups were syn and indicative of a moderate conformational flexibility; (4) the phenyl plane was inclined from the O-Cchiral bond of the methoxy moiety with an average dihedral angle θ2 of +21°; (5) the methyl group of the methoxy moiety was ap to the ipso-carbon atom of the phenyl group.

Sutherland models for complex reflection groups

International Nuclear Information System (INIS)

Crampe, N.; Young, C.A.S.

2008-01-01

There are known to be integrable Sutherland models associated to every real root system, or, which is almost equivalent, to every real reflection group. Real reflection groups are special cases of complex reflection groups. In this paper we associate certain integrable Sutherland models to the classical family of complex reflection groups. Internal degrees of freedom are introduced, defining dynamical spin chains, and the freezing limit taken to obtain static chains of Haldane-Shastry type. By considering the relation of these models to the usual BC N case, we are led to systems with both real and complex reflection groups as symmetries. We demonstrate their integrability by means of new Dunkl operators, associated to wreath products of dihedral groups

Ethyl 5-cyano-4-[2-(2,4-dichlorophenoxyacetamido]-1-phenyl-1H-pyrrole-3-carboxylate

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Jing Xu

2009-08-01

Full Text Available In the title compound, C22H17Cl2N3O4, the pyrrole ring and the 2,4-dichlorophenyl group form a dihedral angle of 8.14 (13°; the phenyl ring is twisted with respect to the pyrrole ring, forming a dihedral angle of 60.77 (14°. The C=O bond length is 1.213 (3 Å, indicating that the molecule is in the keto form, associated with a –CONH– group, and the amide group adopts the usual trans conformation. The molecule is stabilized by an intramolecular N—H...O hydrogen-bonding interaction. In the crystal, the stacked molecules exhibit intermolecular C—H...O and C—H...N hydrogen-bonding interactions.

The presentation of the nonabelian tensor square of a Bieberbach group of dimension five with dihedral point group

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Fauzi, Wan Nor Farhana Wan Mohd; Idrus, Nor'ashiqin Mohd; Masri, Rohaidah; Ting, Tan Yee; Sarmin, Nor Haniza; Hassim, Hazzirah Izzati Mat

2014-12-01

One of the homological functors of a group, is the nonabelian tensor square. It is important in the determination of the other homological functors of a group. In order to compute the nonabelian tensor square, we need to get its independent generators and its presentation. In this paper, we present the calculation of getting the presentation of the nonabelian tensor square of the group. The presentation is computed based on its independent generators by using the polycyclic method.

Closed 1-forms in topology and geometric group theory

Energy Technology Data Exchange (ETDEWEB)

Farber, Michael; Schuetz, Dirk [University of Durham, Durham (United Kingdom); Geoghegan, Ross [State University of New York, New York (United States)

2010-01-01

In this article we describe relations of the topology of closed 1-forms to the group-theoretic invariants of Bieri-Neumann-Strebel-Renz. Starting with a survey, we extend these Sigma invariants to finite CW-complexes and show that many properties of the group-theoretic version have analogous statements. In particular, we show the relation between Sigma invariants and finiteness properties of certain infinite covering spaces. We also discuss applications of these invariants to the Lusternik-Schnirelmann category of a closed 1-form and to the existence of a non-singular closed 1-form in a given cohomology class on a high-dimensional closed manifold. Bibliography: 32 titles.

Disequilibrium dihedral angles in layered intrusions: the microstructural record of fractionation

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Holness, Marian; Namur, Olivier; Cawthorn, Grant

2013-04-01

The dihedral angle formed at junctions between two plagioclase grains and a grain of augite is only rarely in textural equilibrium in gabbros from km-scale crustal layered intrusions. The median of a population of these disequilibrium angles, Θcpp, varies systematically within individual layered intrusions, remaining constant over large stretches of stratigraphy with significant increases or decreases associated with the addition or reduction respectively of the number of phases on the liquidus of the bulk magma. The step-wise changes in Θcpp are present in Upper Zone of the Bushveld Complex, the Megacyclic Unit I of the Sept Iles Intrusion, and the Layered Series of the Skaergaard Intrusion. The plagioclase-bearing cumulates of Rum have a bimodal distribution of Θcpp, dependent on whether the cumulus assemblage includes clinopyroxene. The presence of the step-wise changes is independent of the order of arrival of cumulus phases and of the composition of either the cumulus phases or the interstitial liquid inferred to be present in the crystal mush. Step-wise changes in the rate of change in enthalpy with temperature (ΔH) of the cooling and crystallizing magma correspond to the observed variation of Θcpp, with increases of both ΔH and Θcpp associated with the addition of another liquidus phase, and decreases of both associated with the removal of a liquidus phase. The replacement of one phase by another (e.g. olivine ⇔ orthpyroxene) has little effect on ΔH and no discernible effect on Θcpp. An increase of ΔH is manifest by an increase in the fraction of the total enthalpy budget that is the latent heat of crystallization (the fractional latent heat). It also results in an increase in the amount crystallized in each incremental temperature drop (the crystal productivity). An increased fractional latent heat and crystal productivity result in an increased rate of plagioclase growth compared to that of augite during the final stages of solidification

Form gene clustering method about pan-ethnic-group products based on emotional semantic

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Chen, Dengkai; Ding, Jingjing; Gao, Minzhuo; Ma, Danping; Liu, Donghui

2016-09-01

The use of pan-ethnic-group products form knowledge primarily depends on a designer's subjective experience without user participation. The majority of studies primarily focus on the detection of the perceptual demands of consumers from the target product category. A pan-ethnic-group products form gene clustering method based on emotional semantic is constructed. Consumers' perceptual images of the pan-ethnic-group products are obtained by means of product form gene extraction and coding and computer aided product form clustering technology. A case of form gene clustering about the typical pan-ethnic-group products is investigated which indicates that the method is feasible. This paper opens up a new direction for the future development of product form design which improves the agility of product design process in the era of Industry 4.0.

4-[(E-({4-[(4-Aminophenylsulfonyl]phenyl}iminomethyl]phenol ethanol monosolvate

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Sadaf Afzal

2012-06-01

Full Text Available In the title compound, C19H16N2O3S·C2H6O, the 4-hydroxybenzylidene group is oriented at dihedral angles of 73.17 (7 and 77.06 (7° with respect to the aniline groups. The sulfonyl group make dihedral angles of 44.89 (13 and 59.16 (12° with the adjacent aniline groups. In the crystal, a two-dimensional polymeric network parallel to (010 is formed by N—H...O, O—H...N and O—H...O hydrogen bonds. There also exist π–π interactions with a distance of 3.5976 (18 Å between the centroids of hydroxyphenyl rings.

Crystal structure of 2-pentyloxybenzamide

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Bernhard Bugenhagen

2014-10-01

Full Text Available In the title molecule, C12H17NO2, the amide NH2 group is oriented toward the pentyloxy substituent and an intramolecular N—H...O hydrogen bond is formed with the pentyloxy O atom. The benzene ring forms dihedral angles of 2.93 (2 and 5.60 (2° with the amide group and the pentyloxy group mean planes, respectively. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with their molecular planes parallel, but at an offset of 0.45 (1 Å to each other. These dimers are ordered into two types of symmetry-related columns extended along the a axis, with the mean plane of one set of dimers in a column approximately parallel to (121 and the other in a column approximately parallel to (1-21. The two planes form a dihedral angle of 85.31 (2°, and are linked via C—H...O hydrogen bonds and C—H...π interactions, forming a three-dimensional framework structure.

Asymptotic behavior of composite-particle form factors and the renormalization group

International Nuclear Information System (INIS)

Duncan, A.; Mueller, A.H.

1980-01-01

Composite-particle form factors are studied in the limit of large momentum transfer Q. It is shown that in models with spinor constituents and either scalar or gauge vector gluons, the meson electromagnetic form factor factorizes at large Q 2 and is given by independent light-cone expansions on the initial and final meson legs. The coefficient functions are shown to satisfy a Callan-Symanzik equation. When specialized to quantum chromodynamics, this equation leads to the asymptotic formula of Brodsky and Lepage for the pion electromagnetic form factor. The nucleon form factors G/sub M/(Q 2 ), G/sub E/(Q 2 ) are also considered. It is shown that momentum flows which contribute to subdominant logarithms in G/sub M/(Q 2 ) vitiate a conventional renormalization-group interpretation for this form factor. For large Q 2 , the electric form factor G/sub E/(Q 2 ) fails to factorize, so that a renormalization-group treatment seems even more unlikely in this case

Conformational differences between the methoxy groups of QA and QB site ubisemiquinones in bacterial reaction centers: a key role for methoxy group orientation in modulating ubiquinone redox potential.

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Taguchi, Alexander T; O'Malley, Patrick J; Wraight, Colin A; Dikanov, Sergei A

2013-07-09

Ubiquinone is an almost universal, membrane-associated redox mediator. Its ability to accept either one or two electrons allows it to function in critical roles in biological electron transport. The redox properties of ubiquinone in vivo are determined by its environment in the binding sites of proteins and by the dihedral angle of each methoxy group relative to the ring plane. This is an attribute unique to ubiquinone among natural quinones and could account for its widespread function with many different redox complexes. In this work, we use the photosynthetic reaction center as a model system for understanding the role of methoxy conformations in determining the redox potential of the ubiquinone/semiquinone couple. Despite the abundance of X-ray crystal structures for the reaction center, quinone site resolution has thus far been too low to provide a reliable measure of the methoxy dihedral angles of the primary and secondary quinones, QA and QB. We performed 2D ESEEM (HYSCORE) on isolated reaction centers with ubiquinones (13)C-labeled at the headgroup methyl and methoxy substituents, and have measured the (13)C isotropic and anisotropic components of the hyperfine tensors. Hyperfine couplings were compared to those derived by DFT calculations as a function of methoxy torsional angle allowing estimation of the methoxy dihedral angles for the semiquinones in the QA and QB sites. Based on this analysis, the orientation of the 2-methoxy groups are distinct in the two sites, with QB more out of plane by 20-25°. This corresponds to an ≈50 meV larger electron affinity for the QB quinone, indicating a substantial contribution to the experimental difference in redox potentials (60-75 mV) of the two quinones. The methods developed here can be readily extended to ubiquinone-binding sites in other protein complexes.

1-(4-Methyl­phenyl­sulfon­yl)-5,6-di­nitro-1H-indazole

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Oulemda, Bassou; Rakib, El Mostapha; Abbassi, Najat; Saadi, Mohamed; El Ammari, Lahcen

2014-01-01

In the title compound, C14H10N4O6S, the indazole ring system is almost perpendicular to the tosyl ring, as indicated by the dihedral angle of 89.40 (9)° between their planes. The dihedral angles between the indazole system and the nitro groups are 57.0 (3) and 31.9 (3)°. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming chains running along [100]. PMID:24526962

1-(4-Methylphenylsulfonyl-5,6-dinitro-1H-indazole

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Bassou Oulemda

2014-01-01

Full Text Available In the title compound, C14H10N4O6S, the indazole ring system is almost perpendicular to the tosyl ring, as indicated by the dihedral angle of 89.40 (9° between their planes. The dihedral angles between the indazole system and the nitro groups are 57.0 (3 and 31.9 (3°. In the crystal, molecules are linked by C—H...O interactions, forming chains running along [100].

Crystal structure of [1,1':3',1''-ter-phenyl]-2',3,3''-tri-carb-oxy-lic acid.

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Decato, Daniel A; Berryman, Orion B

2015-09-01

The asymmetric unit of the title compound, C21H14O6, com-prises two symmetrically independent mol-ecules that form a locally centrosymmetric hydrogen-bonded dimer, with the planes of the corresponding carb-oxy-lic acid groups rotated by 15.8 (1) and 17.5 (1)° relative to those of the adjacent benzene rings. The crystal as a whole, however, exhibits a noncentrosymmetric packing, described by the polar space group Pca21. The dimers form layers along the ab plane, being inter-connected by hydrogen bonds involving the remaining carb-oxy-lic acid groups. The plane of the central carb-oxy-lic acid group forms dihedral angles of 62.5 (1) and 63.0 (1)° with those of the adjacent benzene rings and functions as a hydrogen-bond donor and acceptor. As a donor, it inter-connects adjacent layers, while as an acceptor it stabilizes the packing within the layers. The 'distal' carb-oxy-lic acid groups are nearly coplanar with the planes of the adjacent benzene rings, forming dihedral angles of 1.8 (1) and 7.1 (1)°. These groups also form intra- and inter-layer hydrogen bonds, but with 'reversed' functionality, as compared with the central carb-oxy-lic acid groups.

Crystal structure of [1,1′:3′,1′′-terphenyl]-2′,3,3′′-tricarboxylic acid

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Daniel A. Decato

2015-09-01

Full Text Available The asymmetric unit of the title compound, C21H14O6, comprises two symmetrically independent molecules that form a locally centrosymmetric hydrogen-bonded dimer, with the planes of the corresponding carboxylic acid groups rotated by 15.8 (1 and 17.5 (1° relative to those of the adjacent benzene rings. The crystal as a whole, however, exhibits a noncentrosymmetric packing, described by the polar space group Pca21. The dimers form layers along the ab plane, being interconnected by hydrogen bonds involving the remaining carboxylic acid groups. The plane of the central carboxylic acid group forms dihedral angles of 62.5 (1 and 63.0 (1° with those of the adjacent benzene rings and functions as a hydrogen-bond donor and acceptor. As a donor, it interconnects adjacent layers, while as an acceptor it stabilizes the packing within the layers. The `distal' carboxylic acid groups are nearly coplanar with the planes of the adjacent benzene rings, forming dihedral angles of 1.8 (1 and 7.1 (1°. These groups also form intra- and inter-layer hydrogen bonds, but with `reversed' functionality, as compared with the central carboxylic acid groups.

Crystal structure of (E-4-{2-[4-(allyloxyphenyl]diazenyl}benzoic acid

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Md. Lutfor Rahman

2014-12-01

Full Text Available The title compound, C16H14N2O3, has an E conformation about the azobenzene [—N=N– = 1.2481 (16 Å] linkage. The benzene rings are almost coplanar [dihedral angle = 1.36 (7°]. The O atoms of the carboxylic acid group are disordered over two sets of sites and were refined with an occupancy ratio of 0.5:0.5. The two disordered components of the carboxylic acid group make dihedral angles of 1.5 (14 and 3.8 (12° with the benzene ring to which they are attached. In the crystal, molecules are linked via pairs of O—H...O hydrogen bonds, forming inversion dimers. The dimers are connected via C—H...O hydrogen bonds, forming ribbons lying parallel to [120]. These ribbons are linked via C—H...π interactions, forming slabs parallel to (001.

[3-(5-Nitro-2-furyl-1-phenyl-1H-pyrazol-4-yl](phenylmethanone

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Jia Hao Goh

2010-05-01

Full Text Available In the title pyrazole compound, C20H13N3O4, an intramolecular C—H...O hydrogen bond generates a seven-membered ring, producing an S(7 ring motif. The essentially planar furan and pyrazole rings [maximum deviations of 0.002 (1 and 0.007 (1 Å, respectively] are coplanar with each other, forming a dihedral angle of 3.06 (10°. The pyrazole ring forms dihedral angles of 8.51 (9 and 56.81 (9° with the two benzene rings. The nitro group is coplanar with the attached furan ring, as indicated by the dihedral angle of 2.5 (3°. In the crystal packing, intermolecular C—H...O hydrogen bonds link adjacent molecules into two-molecule-wide chains along the a axis. The crystal packing is further stabilized by weak intermolecular C—H...π and π–π interactions [centroid–centroid distance = 3.4441 (10 Å].

Three lectures on quantum groups: Representations, duality, real forms

International Nuclear Information System (INIS)

Dobrev, V.K.

1992-07-01

Quantum groups appeared first as quantum algebra, i.e. as one parameter deformations of the numerical enveloping algebras of complex Lie algebras, in the study of the algebraic aspects of quantum integrable systems. Then quantum algebras related to triparametric solutions of the quantum Yang-Baxter equation were axiomatically introduced as (pseudo) quasi-triangular Hopf algebras. Later, a theory of formal deformations has been developed and the notion of quasi-Hopf algebra has been introduced. In other approaches to quantum groups the objects are called quantum matrix groups and are Hopf algebras in chirality to the quantum algebras. The representations of U q (G), the chirality and the real forms associated to these approaches are discussed here. Refs

Technology of forming a positive attitude to physical training students of special medical group

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Mukhamediarov N.N.

2013-04-01

Full Text Available Defined effective technology stages of forming a positive attitude towards physical education of students in special medical groups, stimulate motivation, epistemologically, informative, content-procedural, analytical and adjustment. For each stage technology offered special tools: lectures, seminars, analysis articles, mini conference on improving technique, racing games, mini-competitions, diagnostic interviews, questionnaires, analysis of log data on attendance. Selected criteria forming positive attitudes towards physical education: theoretical and practical, formed groups for research: experimental and control, analyzed results introduction of technology, efficiency of the proposed technology and means forming a positive attitude towards physical education students in special medical groups.

6-Hydroxy-5-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl(4-nitrophenylmethyl]-1,3-dimethylpyrimidine-2,4(1H,3H-dione

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N. Sureshbabu

2013-11-01

Full Text Available In the title compound, C21H23N3O7, the pyrimidinedione ring adopts a screw-boat conformation, whereas the cyclohexenone ring adopts an envelope conformation, with the C atom bearing the methyl groups as the flap atom. The dihedral angle between the mean planes of the pyrimidinedione and cyclohexenone rings is 58.78 (2°. The pyrimidinedione and cyclohexenone rings form dihedral angles of 59.94 (3 and 54.73 (2°, respectively, with the 4-nitrophenyl ring. Relatively strong intramolecular O—H...O hydrogen bonds are observed. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a chain along the c-axis direction.

2-{[2-Methyl-3-(2-methylphenyl-4-oxo-3,4-dihydroquinazolin-8-yl]oxy}acetonitrile

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Adel S. El-Azab

2012-07-01

Full Text Available In the title compound, C18H15N3O2, the fused ring system is almost planar [the dihedral angle between the six-membered rings is 1.81 (6°]. The 2-tolyl ring is approximately orthogonal to this plane [dihedral angle = 83.03 (7°] as is the acetonitrile group [C—O—C—C torsion angle = 79.24 (14°] which is also syn to the methyl substituent of the tolyl group. In the crystal, supramolecular layers are formed in the bc plane mediated by C—H...O, C—H...N and C—H...π interactions. The tolyl group is disordered over two positions in a 0.852 (3:0.148 (3 ratio.

PWR Users Group 10 CFR 61 Waste Form Requirements Compliance Test Program

International Nuclear Information System (INIS)

Rosenlof, R.C.

1985-01-01

In January of 1984, a PWR Users Group was formed to initiate a 10 CFR 61 Waste Form Requirements Compliance Test Program on a shared cost basis. The original Radwaste Solidification Systems sold by ATCOR ENGINEERED SYSTEMS, INC. to the utilities were required to produce a free-standing monolith with no free water. None of the other requirements of 10 CFR 61 had to be met. Current regulations, however, have substantially expanded the scope of the waste form acceptance criteria. These new criteria required that generators of radioactive waste demonstrate the ability to produce waste forms which meet certain chemical and physical requirements. This paper will present the test program used and the results obtained to insure 10 CFR 61 compliance of the three (3) typical waste streams generated by the ATCOR PWR Users Group's plants. The primary objective of the PWR Users Group was not to maximize waste loading within the masonry cement solidification media, but to insure that the users Radwaste Solidification System is capable of producing waste forms which meet the waste form criteria of 10 CFR 61. A description of the laboratory small sample certification program and the actual full scale pilot plant verification approach used is included in this paper. Also included is a discussion of the development of a Process Control Program to ensure the reproducibility of the test results with actual waste

Peer Effects in Exogenously Formed University Student Groups

OpenAIRE

Gregory Androushchak; Oleg Poldin; Maria Yudkevich

2012-01-01

We estimate the influence of classmates’ ability characteristics on student achievement in exogenously formed student groups. The study uses administrative data on undergraduate students at a large selective university in Russia. The presence of high-ability classmates has a positive effect on individual academic performance, and students at the top of the ability distribution derive the greatest benefit from their presence. An increase in the proportion of less able students has an insignifi...

Supramolecular architecture in a co-crystal of the N(7—H tautomeric form of N6-benzoyladenine with adipic acid (1/0.5

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Robert Swinton Darious

2016-06-01

Full Text Available The asymmetric unit of the title co-crystal, C12H9N5O·0.5C6H10O4, consists of one molecule of N6-benzoyladenine (BA and one half-molecule of adipic acid (AA, the other half being generated by inversion symmetry. The dihedral angle between the adenine and phenyl ring planes is 26.71 (7°. The N6-benzoyladenine molecule crystallizes in the N(7—H tautomeric form with three non-protonated N atoms. This tautomeric form is stabilized by intramolecular N—H...O hydrogen bonding between the carbonyl (C=O group and the N(7—H hydrogen atom on the Hoogsteen face of the purine ring, forming an S(7 ring motif. The two carboxyl groups of adipic acid interact with the Watson–Crick face of the BA molecules through O—H...N and N—H...O hydrogen bonds, generating an R22(8 ring motif. The latter units are linked by N—H...N hydrogen bonds, forming layers parallel to (10-5. A weak C—H...O hydrogen bond is also present, linking adipic acid molecules in neighbouring layers, enclosing R22(10 ring motifs and forming a three-dimensional structure. C=O...π and C—H...π interactions are also present in the structure.

(E,E-6,6′-Dimethoxy-2,2′-[o-phenylenebis(nitrilomethylidyne]diphenol

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Yong Wang

2009-04-01

Full Text Available In the title compound, C22H20N2O4, the central benzene ring forms dihedral angles of 3.2 (2 and 61.1 (1° with the two outer substituted benzene rings. Intramolecular O—H...N hydrogen bonds are formed by both hydroxyl groups.

Supra-molecular architecture in a co-crystal of the N(7)-H tautomeric form of N (6)-benzoyl-adenine with adipic acid (1/0.5).

Science.gov (United States)

Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc

2016-06-01

The asymmetric unit of the title co-crystal, C12H9N5O·0.5C6H10O4, consists of one mol-ecule of N (6)-benzoyl-adenine (BA) and one half-mol-ecule of adipic acid (AA), the other half being generated by inversion symmetry. The dihedral angle between the adenine and phenyl ring planes is 26.71 (7)°. The N (6)-benzoyl-adenine mol-ecule crystallizes in the N(7)-H tautomeric form with three non-protonated N atoms. This tautomeric form is stabilized by intra-molecular N-H⋯O hydrogen bonding between the carbonyl (C=O) group and the N(7)-H hydrogen atom on the Hoogsteen face of the purine ring, forming an S(7) ring motif. The two carboxyl groups of adipic acid inter-act with the Watson-Crick face of the BA mol-ecules through O-H⋯N and N-H⋯O hydrogen bonds, generating an R 2 (2)(8) ring motif. The latter units are linked by N-H⋯N hydrogen bonds, forming layers parallel to (10-5). A weak C-H⋯O hydrogen bond is also present, linking adipic acid mol-ecules in neighbouring layers, enclosing R (2) 2(10) ring motifs and forming a three-dimensional structure. C=O⋯π and C-H⋯π inter-actions are also present in the structure.

2-(Biphenyl-4-ylacetic acid (felbinac

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Lynne S. Taylor

2010-10-01

Full Text Available The structure of the title compound, C14H12O2, displays the expected intermolecular hydrogen bonding of the carboxylic acid groups, forming dimers. The dihedral angle between the two aromatic rings is 27.01 (7°.

Effects of Dihedral Angle on Pool Boiling Heat Transfer from Two Tubes in Vertical Alignment

Energy Technology Data Exchange (ETDEWEB)

Kang, Myeong-Gie [Andong National University, Andong (Korea, Republic of)

2014-10-15

to study the effects of the dihedral angle (α) and the heat flux of the lower tube on heat transfer enhancement of the upper tube, arranged one above the other in the same vertical plane. The combined effects of the dihedral angle and the heat flux of the lower tube on heat transfer enhancement of the upper tube were investigated. The increase in α eventually increases h{sub r} . When α changes from 2 .deg. to 18 .deg. the value of h{sub r} increases about 20.3% for q″{sub L}=10kW/m{sup 2}. The enhancement is clearly observed at the heat fluxes where the convective effect is dominant.

Dimethyl 4,4′-dihydroxy-3,3′-{[(3aRS,7aRS-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl]bis(methylene}dibenzoate

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Augusto Rivera

2011-11-01

Full Text Available The title compound, C25H30N2O6, has the imidazolidine ring in an envelope conformation. There are two intramolecular O—H...N hydrogen-bond interactions with graph-set motif S(6. The cyclohexane ring adopts a slightly distorted chair conformation. One methyl carboxylate substituent forms a dihedral angle of 12.00 (5° with the plane of the benzene ring, while the other methyl carboxylate group is almost coplanar, making a dihedral angle of 2.26 (9°. In the crystal, pairs of intermolecular C—H...O hydrogen bonds form racemic dimers, corresponding to an R22(18 graph-set motif. Further weak C—H...O interactions generate a chain running along the c axis.

1,3-Di-4-pyridylpropane–4,4′-oxydibenzoic acid (1/1

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Hirofumi Hinode

2008-12-01

Full Text Available The hydrothermal reaction of Cd(NO32·4H2O, 1,3-di-4-pyridylpropane (BPP and 4,4′-oxydibenzoic acid (OBA led to the formation of the title compound, C13H14N2·C14H10O5. The asymmetric unit consists of one molecule of OBA and one of BPP. In the OBA molecule, one COOH group is nearly planar with its attached benzene ring [dihedral angle = 0.9 (1°], while the other COOH group is slightly twisted with a dihedral angle of 10.8 (3°. The carboxyl groups form strong intermolecular O—H...N hydrogen bonds with N atoms of the pyridine rings in BPP, linking the molecules into zigzag chains.

3-(4-Chlorobenzoyl-4-(4-chlorophenyl-1-phenethylpiperidin-4-ol

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Abdullah Aydın

2011-06-01

Full Text Available In the title compound, C26H25Cl2NO2, the piperidine ring adopts a chair conformation with a cis configuration of the carbonyl and hydroxy substituents. The dihedral angle between the aromatic rings of the chlorobenzene groups is 24.3 (2°. The phenyl ring forms dihedral angles of 59.4 (3 and 44.1 (3° with the benzene rings. In the crystal, molecules are linked by intermolecular O—H...N and C—H...O hydrogen bonds and C—H...π interactions into layers parallel to the bc plane.

Crystal structure of [1,1′:3′,1′′-ter­phenyl]-2′,3,3′′-tri­carb­oxy­lic acid

Science.gov (United States)

Decato, Daniel A.; Berryman, Orion B.

2015-01-01

The asymmetric unit of the title compound, C21H14O6, com­prises two symmetrically independent mol­ecules that form a locally centrosymmetric hydrogen-bonded dimer, with the planes of the corresponding carb­oxy­lic acid groups rotated by 15.8 (1) and 17.5 (1)° relative to those of the adjacent benzene rings. The crystal as a whole, however, exhibits a noncentrosymmetric packing, described by the polar space group Pca21. The dimers form layers along the ab plane, being inter­connected by hydrogen bonds involving the remaining carb­oxy­lic acid groups. The plane of the central carb­oxy­lic acid group forms dihedral angles of 62.5 (1) and 63.0 (1)° with those of the adjacent benzene rings and functions as a hydrogen-bond donor and acceptor. As a donor, it inter­connects adjacent layers, while as an acceptor it stabilizes the packing within the layers. The ‘distal’ carb­oxy­lic acid groups are nearly coplanar with the planes of the adjacent benzene rings, forming dihedral angles of 1.8 (1) and 7.1 (1)°. These groups also form intra- and inter-layer hydrogen bonds, but with ‘reversed’ functionality, as compared with the central carb­oxy­lic acid groups. PMID:26396894

A Bayesian-probability-based method for assigning protein backbone dihedral angles based on chemical shifts and local sequences

Energy Technology Data Exchange (ETDEWEB)

Wang Jun; Liu Haiyan [University of Science and Technology of China, Hefei National Laboratory for Physical Sciences at the Microscale, and Key Laboratory of Structural Biology, School of Life Sciences (China)], E-mail: hyliu@ustc.edu.cn

2007-01-15

Chemical shifts contain substantial information about protein local conformations. We present a method to assign individual protein backbone dihedral angles into specific regions on the Ramachandran map based on the amino acid sequences and the chemical shifts of backbone atoms of tripeptide segments. The method uses a scoring function derived from the Bayesian probability for the central residue of a query tripeptide segment to have a particular conformation. The Ramachandran map is partitioned into representative regions at two levels of resolution. The lower resolution partitioning is equivalent to the conventional definitions of different secondary structure regions on the map. At the higher resolution level, the {alpha} and {beta} regions are further divided into subregions. Predictions are attempted at both levels of resolution. We compared our method with TALOS using the original TALOS database, and obtained comparable results. Although TALOS may produce the best results with currently available databases which are much enlarged, the Bayesian-probability-based approach can provide a quantitative measure for the reliability of predictions.

tert-Butyl 6-bromo-1,4-dimethyl-9H-carbazole-9-carboxylate

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Jean-François Lohier

2010-08-01

Full Text Available The title compound, C19H20BrNO2, consists of a carbazole skeleton with methyl groups at positions 1 and 4, a protecting group located at the N atom and a Br atom at position 6. The pyrrole ring is oriented at dihedral angles of 1.27 (7 and 4.86 (7° with respect to the adjacent benzene rings. The dihedral angle between the benzene rings is 5.11 (7. The crystal structure is determined mainly by intramolecular C—H...O and intermolecular π–π interactions. π-stacking between adjacent molecules forms columns with a parallel arrangement of the carbazole ring systems. The presence of the tert-butoxycarbonyl group on the carbazole N atom and the intramolecular hydrogen bond induce a particular conformation of the exocyclic N—C bond within the molecule.

On a group of the form 2 14 : Sp (6,2) | Basheer | Quaestiones ...

African Journals Online (AJOL)

The symplectic group Sp(6,2) has a 14-dimensional absolutely irreducible module over F2: Hence a split extension group of the form G = 214:Sp(6,2) does exist. In this paper we first determine the conjugacy classes of G using the coset analysis technique. The structures of inertia factor groups were determined. The inertia ...

2-Propoxybenzamide

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Yosef Al Jasem

2012-09-01

Full Text Available In the title molecule, C10H13NO2, the amide –NH2 group is oriented toward the propoxy substituent and an intramolecular N—H...O hydrogen bond is formed between the N—H group and the propoxy O atom. The benzene ring forms dihedral angles of 12.41 (2 and 3.26 (2° with the amide and propoxy group mean planes, respectively. In the crystal, N—H...O hydrogen bonds order pairs of molecules with their molecular planes parallel, but at an offset of 0.73 (2 Å to each other. These pairs are ordered into two types of symmetry-related columns extended along the a axis with the mean plane of a pair in one column approximately parallel to (-122 and in the other to (-1-22. The two planes form dihedral angle of 84.40 (1°. Overall, in a three-dimensional network, the hydrogen-bonded pairs of molecules are either located in (-1-22 or (-122 layers. In one layer, each pair is involved in four C—H...O contacts, twice as a donor and twice as an acceptor. Additionally, there is a short C—H...C contact between a benzene C—H group and the amide π-system.

2-Carboxy-6-(quinolin-1-ium-8-yloxybenzoate

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Jin Xie

2012-05-01

Full Text Available In the zwitterionic title compound, C17H11NO5, the dihedral angle between the two aromatic rings is 76.90 (7°. The dihedral angles between the carboxyl groups and the benzene ring are 64.02 (9 and 21.67 (9°, the larger angle being associated with an intramolecular N—H...Ocarboxyl hydrogen bond, resulting from proton transfer from the carboxylic acid group to the quinoline N atom and giving an S(9 ring motif. In the crystal, molecules are connected by O—H...O hydrogen bonds into chains extending along the b-axis direction. An overall two-dimensional network structure is formed through π–π interactions between the quinoline rings [minimum ring-centroid separation = 3.6068 (6 Å].

Tensegrity structures form, stability, and symmetry

CERN Document Server

Zhang, Jing Yao

2015-01-01

To facilitate a deeper understanding of tensegrity structures, this book focuses on their two key design problems: self-equilibrium analysis and stability investigation. In particular, high symmetry properties of the structures are extensively utilized. Conditions for self-equilibrium as well as super-stability of tensegrity structures are presented in detail. An analytical method and an efficient numerical method are given for self-equilibrium analysis of tensegrity structures: the analytical method deals with symmetric structures and the numerical method guarantees super-stability. Utilizing group representation theory, the text further provides analytical super-stability conditions for the structures that are of dihedral as well as tetrahedral symmetry. This book not only serves as a reference for engineers and scientists but is also a useful source for upper-level undergraduate and graduate students. Keeping this objective in mind, the presentation of the book is self-contained and detailed, with an abund...

4-Methoxy-2-{(E-[(thiophen-2-ylmethylimino]methyl}phenol

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Esen Nur Kantar

2012-09-01

Full Text Available The title Schiff base, C13H13NO2S, adopts the phenol–imine tautomeric form and reveals an intramolecular O—H...N hydrogen bond involving the hydroxy group and the imino N atom, forming an S(6 ring. The molecule is highly twisted with respect to the central imine group, which is reflected in the dihedral angle of 67.83 (10° formed by the thienyl and phenol rings. The crystal packing is characterized by weak C—H...O and C—H...π interactions.

(Z-3-(4-Chlorophenyl-1-(2,4-difluorophenyl-2-(1H-1,2,4-triazol-1-ylprop-2-en-1-one

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Xin-Mei Peng

2012-06-01

Full Text Available The asymmetric unit of the title compound, C17H10ClF2N3O, contains three independent molecules. In each molecule, the C=C bond has a cis conformation with respect to the triazole and chlorophenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chlorophenyl benzene rings, respectively, are 20.10 (14 and 73.22 (15, 25.31 (15 and 84.44 (15, and 16.44 (13 and 61.72 (14° in the three molecules while the dihedral angles between the benzene rings are 66.54 (13, 85.82 (12 and 58.37 (12°.

Post-UV colony-forming ability of normal fibroblast strains and of the xeroderma pigmentosum group G strain

International Nuclear Information System (INIS)

Barrett, S.F.; Tarone, R.E.; Moshell, A.N.; Ganges, M.B.; Robbins, J.H.

1981-01-01

In xeroderma pigmentosum, an inherited disorder of defective DNA repair, post-uv colony-forming ability of fibroblasts from patients in complementation groups A through F correlates with the patients' neurological status. The first xeroderma pigmentosum patient assigned to the recently discovered group G had the neurological abnormalities of XP. Researchers have determined the post-uv colony-forming ability of cultured fibroblasts from this patient and from 5 more control donors. Log-phase fibroblasts were irradiated with 254 nm uv light from a germicidal lamp, trypsinized, and replated at known densities. After 2 to 4 weeks' incubation the cells were fixed, stained and scored for colony formation. The strains' post-uv colony-forming ability curves were obtained by plotting the log of the percent remaining post-uv colony-forming ability as a function of the uv dose. The post-uv colony-forming ability of 2 of the 5 new normal strains was in the previously defined control donor zone, but that of the other 3 extended down to the level of the most resistant xeroderma pigmentosum strain. The post-uv colony-forming ability curve of the group G fibroblasts was not significantly different from the curves of the group D fibroblast strains from patients with clinical histories similar to that of the group G patient

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.

Ethyl 2-{3-[(2-chloro-1,3-thiazol-5-ylmethyl]-4-nitroimino-1,3,5-triazinan-1-yl}acetate

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Chuan-wen Sun

2010-06-01

Full Text Available In the title compound, C11H15ClN6O4S, which belongs to the neonicotinoid class of insecticidally active heterocyclic compounds, the six-membered triazine ring adopts an opened envolope conformation. The planar nitro imine group [dihedral angle between nitro and imine groups = 1.07 (7°] and the thiazole ring are oriented at a dihedral angle of 69.62 (8°. A classical intramolecular N—H...O hydrogen bond is found in the molecular structure. Moreover, one classical intermolecular N—H...N and four non-classical C—H...O and C—H...N hydrogen bonds are also present in the crystal structure. Besides intermolecular hydrogen bonds, the Cl atom forms an intermolecular short contact [3.020 (2 Å] with one of the nitro O atoms.

N′-[(1E-1-(4-Chlorophenylethylidene]formohydrazide

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Zahid Shafiq

2009-10-01

Full Text Available The structure of the title compound, C9H9ClN2O, consists of centrosymmetric dimers due to intermolecular N—H...O hydrogen bonding, forming R22(8 ring motifs. The dihedral angle between the p-chlorophenyl unit and the remaining heavy-atom group is 6.77 (17°.

4,5-Bis(4-methoxyphenoxyphthalonitrile

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Tianyou Peng

2010-10-01

Full Text Available The title compound, C22H16N2O4, was obtained unintentionally as the product of an attempted synthesis of a new phthalocyanine. The dihedral angles formed by the central benzene ring with the aromatic rings of the methoxyphenoxy groups are 85.39 (5 and 64.19 (5°.

2-Dichloromethyl-N-ethyl-5-(1-phenylsilolan-1-ylcyclopent-3-enecarboxamide

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Han Xiao

2013-10-01

Full Text Available In the title compound, C19H25Cl2NOSi, the NH group and the carbonyl O atom of the amide fragment are involved in an intermolecular N—H...O hydrogen bond forming chains of molecules. The plane of the benzene ring forms a dihedral angle of 50.5 (2° with respect to the silolane ring and an angle of 49.74 (2° with the cyclopentyl moiety.

N-{(2S-3-Hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-ylsulfanyl]-1-phenyl-2-butyl}-4-methylbenzenesulfonamide

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Claudia R. B. Gomes

2011-09-01

Full Text Available The thiadiazoyl and sulfonyl-benzene rings in the title compound, C20H23N3O3S3, are aligned to the same side of the molecule, forming a twisted `U' shape [dihedral angle = 77.6 (5°]. The benzyl-benzene ring is orientated in the opposite direction from the molecule but projects approximately along the same axis as the other rings [dihedral angle between benzene rings = 28.2 (5°] so that, overall, the molecule has a flattened shape. The hydroxy and amine groups are almost syn which enables the formation of intermolecular hydroxy-OH...N(thiadiazoyl and amine-H...O(sulfonyl hydrogen bonds leading to a supramolecular chain aligned along the a axis.

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°.

3-[(E-(2,4-Dichloropbenzylideneamino]benzoic acid

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Adnan Ashraf

2011-01-01

Full Text Available In the crystal of the title compound, C14H9Cl2NO2, inversion-related dimers with R22(8 ring motifs are formed by intermolecular O—H...O hydrogen bonding. The 3-aminobenzoic acid group and the 2,4-dichlobenzaldehyde moiety subtend a dihedral angle of 55.10 (2°. The H atom of the carboxyl group is disordered over two sites with equal occupancies.

Methyl group dynamics in paracetamol and acetanilide: probing the static properties of intermolecular hydrogen bonds formed by peptide groups

Science.gov (United States)

Johnson, M. R.; Prager, M.; Grimm, H.; Neumann, M. A.; Kearley, G. J.; Wilson, C. C.

1999-06-01

Measurements of tunnelling and librational excitations for the methyl group in paracetamol and tunnelling excitations for the methyl group in acetanilide are reported. In both cases, results are compared with molecular mechanics calculations, based on the measured low temperature crystal structures, which follow an established recipe. Agreement between calculated and measured methyl group observables is not as good as expected and this is attributed to the presence of comprehensive hydrogen bond networks formed by the peptide groups. Good agreement is obtained with a periodic quantum chemistry calculation which uses density functional methods, these calculations confirming the validity of the one-dimensional rotational model used and the crystal structures. A correction to the Coulomb contribution to the rotational potential in the established recipe using semi-emipircal quantum chemistry methods, which accommodates the modified charge distribution due to the hydrogen bonds, is investigated.

tert-Butyl 2-methyl-2-(4-nitrobenzoylpropanoate

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Chelsey M. Crosse

2010-02-01

Full Text Available The title compound, C15H19NO5, is bent with a dihedral angle of 61.8 (2° between the mean planes of the benzene ring and a group encompassing the ester functionality (O=C—O—C. The dihedral angle of 0.8 (2° between the mean planes of the nitro group and the benzene ring indicates near coplanarity. In the crystal, each molecule is linked to four adjacent molecules by weak C—H...O hydrogen-bonding interactions. Both benzene H atoms ortho to the ketone O atom form C—H...O hydrogen bonds with the keto O atoms of two neighboring molecules (of the keto and ester groups, respectively, and the two other interactions involve the H atoms from a methyl group of the dimethyl residue, displaying C—H...O interactions with the O atoms of the nitro groups. These four interactions for each molecule lead to the formation of two-dimensional sheets with a hydrophilic interior, held together by weak hydrogen-bonded interactions, and a hydrophobic exterior composed of protruding methyl groups which interstack with the methyl groups in adjacent sheets.

Torsion angle dependence of the rectifying performance in molecular device with asymmetrical anchoring groups

International Nuclear Information System (INIS)

Wang, L.H.; Guo, Y.; Tian, C.F.; Song, X.P.; Ding, B.J.

2010-01-01

Using first-principles density functional theory and nonequilibrium Green's function formalism, we investigate the effect of torsion angle on the rectifying characteristics of 4'-thiolate-biphenyl-4-dithiocarboxylate sandwiched between two Au(111) electrodes. The results show that the torsion angle has an evident influence on rectifying performance of such devices. By increasing the dihedral angle between two phenyl rings, namely changing the magnitude of the intermolecular coupling effect, a different rectifying behavior can be observed in these systems. Our findings highlight that the rectifying characteristics are intimately related to dihedral angles and can provide fundamental guidelines for the design of functional molecular devices.

2,5-Dimethyl-1-phenylsulfonyl-1H-pyrrole-3,4-dicarbaldehyde

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2009-03-01

Full Text Available In the title compound, C14H13NO4S, the mean planes of the pyrrole and phenyl rings form a dihedral angle of 88.7 (1°. The aldehyde groups are slightly twisted from the pyrrole plane. In the crystal structure, molecules are linked into a three-dimensional framework by C—H...O hydrogen bonds.

Crystal structure of ethyl 2,4-dichloroquinoline-3-carboxylate

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Alberto Cabrera

2015-12-01

Full Text Available In the crystal structure of the title compound, C12H9Cl2NO2, the mean planes through the quinoline and carboxylate groups have r.m.s. deviations of 0.006 and 0.021 Å, respectively, and form a dihedral angle of 87.06 (19°. In the crystal, molecules are linked via very weak C—H...O hydrogen bonds, forming chains, which propagate along the c-axis direction.

Crystal structures of Schiff base derivatives of 1-(3,4,5-trimethoxybenzylidene)thiosemicarbazide and (E)-N′-(3-nitrobenzylidene)isonicotinohydrazide

Energy Technology Data Exchange (ETDEWEB)

Dileep, C. S., E-mail: dileep.mmp.phy@gmail.com; Sridhar, M. A. [Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore-570006 (India); Mallesh, L. [Department of Chemistry, JSS College of Arts, Commerce and Science, Ooty Road, Mysore-570025 (India)

2014-04-24

The crystal structures of 1-(3,4,5-trimethoxybenzylidene)thiosemicarbazide (1) and N′-(3-nitrobenzylidene) isonicotinohydrazide (2) have been determined by single-crystal X-ray diffraction. In compound 1, the position of C8, O1, O2, O3 atoms are in a distorted trigonal planar geometry. The mean plane of 3,4,5-trimethoxybenzylidene ring forms a dihedral angle of 5.39(14)° with the mean plane of thiosemicarbazide group. In the structure, the molecular packing is stabilized by intermolecular N–H with diaresisN, O–H with diaresisS and intramolecular C–H with diaresisO hydrogen bonds. In compound 2, the position of C8 atom and N1 atom are in a distorted trigonal planar geometry. The mean plane of phenyl ring forms a dihedral angle of 8.09° with that of the pyridine ring. In the structure, the molecular packing is stabilized by intermolecular N–H with diaresisN and intramolecular C–H with diaresisO hydrogen bonds.

Crystal structure of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide

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Khalid Karrouchi

2015-11-01

Full Text Available In the title compound, C18H16N4O, the planes of the phenyl rings are approximately perpendicular to each other [dihedral angle = 78.07 (8°] and form dihedral angles of 56.43 (8 and 24.59 (8° with the pyrazole ring. In the crystal, molecules are linked by N—H...O hydrogen bonds to form one-dimensional chains parallel to the [010] direction.

Renormalization group analysis of B →π form factors with B -meson light-cone sum rules

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Shen, Yue-Long; Wei, Yan-Bing; Lü, Cai-Dian

2018-03-01

Within the framework of the B -meson light-cone sum rules, we review the calculation of radiative corrections to the three B →π transition form factors at leading power in Λ /mb. To resum large logarithmic terms, we perform the complete renormalization group evolution of the correlation function. We employ the integral transformation which diagonalizes evolution equations of the jet function and the B -meson light-cone distribution amplitude to solve these evolution equations and obtain renormalization group improved sum rules for the B →π form factors. Results of the form factors are extrapolated to the whole physical q2 region and are compared with that of other approaches. The effect of B -meson three-particle light-cone distribution amplitudes, which will contribute to the form factors at next-to-leading power in Λ /mb at tree level, is not considered in this paper.

3-(4-Fluorobenzoyl-4-(4-fluorophenyl-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile

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B. Narayana

2014-06-01

Full Text Available In the title compound, C33H24F2N2O2, the cyclohexane ring adopts a slightly distorted chair conformation. The dihedral angle between the planes of the phenyl rings is 71.80 (9°, while the planes of the fluorophenyl and fluorobenzoyl rings are inclined to one another by 31.04 (10°. The dihedral angles between the planes of the phenyl ring adjacent to the 4-hydroxy group and those of the the fluorophenyl and fluorobenzoyl rings are 51.64 (10 and 34.31 (10°, respectively, while the corresponding angles for the phenyl ring adjacent to the 3-(4-fluorobenzoyl group are 57.51 (9 and 85.02 (10°, respectively. An intramolecular O—H...O hydrogen bond generates an S(6 ring motif. In the crystal, molecules are linked via pairs of O—H...N hydrogen bonds, forming inversion dimers. The dimers are linked via C—H...N and C—H...O hydrogen bonds, forming chains along the c-axis direction. C—H...F hydrogen bonds link the chains into sheets lying parallel to the bc plane.

Disconnected forms of the standard group

International Nuclear Information System (INIS)

McInnes, B.

1996-10-01

Recent work in quantum gravity has led to a revival of interest in the concept of disconnected gauge groups. Here we explain how to classify all of the (non-trivial) groups which have the same Lie algebra as the ''standard group'', SU(3) x SU(2) x U(1), without requiring connectedness. The number of possibilities is surprisingly large. We also discuss the geometry of the ''Kiskis effect'', the ambiguity induced by non-trivial spacetime topology in such gauge theories. (author). 12 refs

2-Phenyl-7-(4-pyridylmethylamino-1,2,4-triazolo[1,5-a][1,3,5]triazin-5(4H-oneFused heterocyclic systems with s-triazine ring. Part 17. For part 16, see Dolzhenko et al. (2011.

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Lip Lin Koh

2011-01-01

Full Text Available In the title compound, C16H13N7O, the 1,2,4-triazolo[1,5-a][1,3,5]triazine heterocyclic system is essentially planar (r.m.s. deviation = 0.0375 Å. The attached benzene ring lies almost in the mean plane of 1,2,4-triazolo[1,5-a][1,3,5]triazine [dihedral angle = 1.36 (23°], while the pyridine ring is turned out of this plane by the aminomethyl bridge [dihedral angle = 69.22 (9°]. The amino group H atom is involved in intramolecular hydrogen bonding with a triazole N atom. In the crystal, molecules are connected via C(=ONH...N hydrogen bonds into C(11 chains parallel to [100]. The amino group H atom acts as a hydrogen-bond donor, forming an NH...O=C hydrogen bond with the carbonyl O atom, which links the molecules into C(6 chains running along [011] and [01overline{1}].

French Norms for the Harvard Group Scale of Hypnotic Susceptibility, Form A.

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Anlló, Hernán; Becchio, Jean; Sackur, Jérôme

2017-01-01

The authors present French norms for the Harvard Group Scale of Hypnotic Susceptibility, Form A (HGSHS:A). They administered an adapted translation of Shor and Orne's original text (1962) to a group of 126 paid volunteers. Participants also rated their own responses following our translation of Kihlstrom's Scale of Involuntariness (2006). Item pass rates, score distributions, and reliability were calculated and compared with several other reference samples. Analyses show that the present French norms are congruous with the reference samples. Interestingly, the passing rate for some items drops significantly if "entirely voluntary" responses (as identified by Kihlstrom's scale) are scored as "fail." Copies of the translated scales and response booklet are available online.

Predicting backbone Cα angles and dihedrals from protein sequences by stacked sparse auto-encoder deep neural network.

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Lyons, James; Dehzangi, Abdollah; Heffernan, Rhys; Sharma, Alok; Paliwal, Kuldip; Sattar, Abdul; Zhou, Yaoqi; Yang, Yuedong

2014-10-30

Because a nearly constant distance between two neighbouring Cα atoms, local backbone structure of proteins can be represented accurately by the angle between C(αi-1)-C(αi)-C(αi+1) (θ) and a dihedral angle rotated about the C(αi)-C(αi+1) bond (τ). θ and τ angles, as the representative of structural properties of three to four amino-acid residues, offer a description of backbone conformations that is complementary to φ and ψ angles (single residue) and secondary structures (>3 residues). Here, we report the first machine-learning technique for sequence-based prediction of θ and τ angles. Predicted angles based on an independent test have a mean absolute error of 9° for θ and 34° for τ with a distribution on the θ-τ plane close to that of native values. The average root-mean-square distance of 10-residue fragment structures constructed from predicted θ and τ angles is only 1.9Å from their corresponding native structures. Predicted θ and τ angles are expected to be complementary to predicted ϕ and ψ angles and secondary structures for using in model validation and template-based as well as template-free structure prediction. The deep neural network learning technique is available as an on-line server called Structural Property prediction with Integrated DEep neuRal network (SPIDER) at http://sparks-lab.org. Copyright © 2014 Wiley Periodicals, Inc.

CACA-TOCSY with alternate 13C–12C labeling: a 13Cα direct detection experiment for mainchain resonance assignment, dihedral angle information, and amino acid type identification

Science.gov (United States)

Takeuchi, Koh; Frueh, Dominique P.; Sun, Zhen-Yu J.; Hiller, Sebastian

2010-01-01

We present a 13C direct detection CACA-TOCSY experiment for samples with alternate 13C–12C labeling. It provides inter-residue correlations between 13Cα resonances of residue i and adjacent Cαs at positions i − 1 and i + 1. Furthermore, longer mixing times yield correlations to Cα nuclei separated by more than one residue. The experiment also provides Cα-to-sidechain correlations, some amino acid type identifications and estimates for ψ dihedral angles. The power of the experiment derives from the alternate 13C–12C labeling with [1,3-13C] glycerol or [2-13C] glycerol, which allows utilizing the small scalar 3JCC couplings that are masked by strong 1JCC couplings in uniformly 13C labeled samples. PMID:20383561

Shape distortion and dimensional precision in tungsten heavy alloy liquid phase sintering

International Nuclear Information System (INIS)

Wuwen Yi; German, R.M.; Lu, P.K.

2001-01-01

Microstructure effects on densification and shape distortion in liquid phase sintering of tungsten heavy alloy were investigated. Microstructure parameters such as the solid volume fraction, dihedral angle, initial porosity, and pore size were varied to measure densification and distortion behavior during LPS using W-Ni-Cu alloys. Green compacts were formed using ethylene-bis-stearamide as a pore-forming agent with the amount of polymer controlling the initial porosity. Different initial pore sizes were generated by varying the polymer particle size. Dihedral angle was varied by changing the Ni:Cu ratio in the alloys. Finally, the solid volume fraction was adjusted via the tungsten content. Distortion was quantified using profiles determined with a coordinate measuring machine to calculate a distortion parameter. Sintering results showed that solid volume fraction and dihedral angle are the dominant factors on densification and distortion during liquid phase sintering. Distortion decreases with increasing solid volume fraction and dihedral angle, while initial porosity and pore size have no observable effect on distortion at nearly full densification. Various strategies emerge to improve distortion control in liquid phase sintering. (author)

Hungarian norms for the Harvard Group Scale of Hypnotic Susceptibility, Form A.

Science.gov (United States)

Költő, András; Gősi-Greguss, Anna C; Varga, Katalin; Bányai, Éva I

2015-01-01

Hungarian norms for the Harvard Group Scale of Hypnotic Susceptibility, Form A (HGSHS:A) are presented. The Hungarian translation of the HGSHS:A was administered under standard conditions to 434 participants (190 males, 244 females) of several professions. In addition to the traditional self-scoring, hypnotic behavior was also recorded by trained observers. Female participants proved to be more hypnotizable than males and so were psychology students and professionals as compared to nonpsychologists. Hypnotizability varied across different group sizes. The normative data-including means, standard deviations, and indicators of reliability-are comparable with previously published results. The authors conclude that measuring observer-scores increases the ecological validity of the scale. The Hungarian version of the HGSHS:A seems to be a reliable and valid measure of hypnotizability.

METHOD OF GROUP OBJECTS FORMING FOR SPACE-BASED REMOTE SENSING OF THE EARTH

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A. N. Grigoriev

2015-07-01

Full Text Available Subject of Research. Research findings of the specific application of space-based optical-electronic and radar means for the Earth remote sensing are considered. The subject matter of the study is the current planning of objects survey on the underlying surface in order to increase the effectiveness of sensing system due to the rational use of its resources. Method. New concept of a group object, stochastic swath and stochastic length of the route is introduced. The overview of models for single, group objects and their parameters is given. The criterion for the existence of the group object based on two single objects is formulated. The method for group objects formation while current survey planning has been developed and its description is presented. The method comprises several processing stages for data about objects with the calculation of new parameters, the stochastic characteristics of space means and validates the spatial size of the object value of the stochastic swath and stochastic length of the route. The strict mathematical description of techniques for model creation of a group object based on data about a single object and onboard special complex facilities in difficult conditions of registration of spatial data is given. Main Results. The developed method is implemented on the basis of modern geographic information system in the form of a software tool layout with advanced tools of processing and analysis of spatial data in vector format. Experimental studies of the forming method for the group of objects were carried out on a different real object environment using the parameters of modern national systems of the Earth remote sensing detailed observation Canopus-B and Resurs-P. Practical Relevance. The proposed models and method are focused on practical implementation using vector spatial data models and modern geoinformation technologies. Practical value lies in the reduction in the amount of consumable resources by means of

4,4′-Dimethoxy-2,2′-[(butane-1,4-diyldioxybis(nitrilomethylidyne]diphenol

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Yin-Xia Sun

2010-11-01

Full Text Available The title Schiff base bisoxime compound, C20H24N2O6, lies across an inversion centre and adopts an E configuration with respect to the C=N bond. In the molecule, the oxime group is roughly coplanar with the benzene ring, forming a dihedral angle of 1.77 (2°. An intramolecular O—H...N hydrogen bond forms a six-membered ring with an S(6 motif. Weak intermolecular C—H...O hydrogen bonding is present in the crystal structure.

CACA-TOCSY with alternate 13C-12C labeling: a 13Cα direct detection experiment for mainchain resonance assignment, dihedral angle information, and amino acid type identification

International Nuclear Information System (INIS)

Takeuchi, Koh; Frueh, Dominique P.; Sun, Zhen-Yu J.; Hiller, Sebastian; Wagner, Gerhard

2010-01-01

We present a 13 C direct detection CACA-TOCSY experiment for samples with alternate 13 C- 12 C labeling. It provides inter-residue correlations between 13 C α resonances of residue i and adjacent C α s at positions i - 1 and i + 1. Furthermore, longer mixing times yield correlations to C α nuclei separated by more than one residue. The experiment also provides C α -to-sidechain correlations, some amino acid type identifications and estimates for ψ dihedral angles. The power of the experiment derives from the alternate 13 C- 12 C labeling with [1,3- 13 C] glycerol or [2- 13 C] glycerol, which allows utilizing the small scalar 3 J CC couplings that are masked by strong 1 J CC couplings in uniformly 13 C labeled samples.

CACA-TOCSY with alternate 13C-12C labeling: a 13Calpha direct detection experiment for mainchain resonance assignment, dihedral angle information, and amino acid type identification.

Science.gov (United States)

Takeuchi, Koh; Frueh, Dominique P; Sun, Zhen-Yu J; Hiller, Sebastian; Wagner, Gerhard

2010-05-01

We present a (13)C direct detection CACA-TOCSY experiment for samples with alternate (13)C-(12)C labeling. It provides inter-residue correlations between (13)C(alpha) resonances of residue i and adjacent C(alpha)s at positions i - 1 and i + 1. Furthermore, longer mixing times yield correlations to C(alpha) nuclei separated by more than one residue. The experiment also provides C(alpha)-to-sidechain correlations, some amino acid type identifications and estimates for psi dihedral angles. The power of the experiment derives from the alternate (13)C-(12)C labeling with [1,3-(13)C] glycerol or [2-(13)C] glycerol, which allows utilizing the small scalar (3)J(CC) couplings that are masked by strong (1)J(CC) couplings in uniformly (13)C labeled samples.

Redetermination of 1-benzyl-3-furoyl-1-phenylthiourea

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2009-03-01

Full Text Available The title compound, C19H16N2O2S, was synthesized from furoyl isothiocyanate and N-benzylaniline in dry acetone and the structure redetermined. The structure [Otazo-Sánchez et al. (2001. J. Chem. Soc. Perkin Trans. 2, pp. 2211–2218] has been re-determined in order to establish the intramolecular and intermolecular interactions. The thiourea group is in the thioamide form. The thiourea group makes a dihedral angle of 29.2 (6° with the furoyl group. In the crystal structure, molecules are linked by intermolecular C—H...O interactions, forming one-dimensional chains along the a axis. An intramolecular N—H...O hydrogen bond is also present.

1-[3-(4-Chlorophenyl-5-(4-methoxyphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone

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Hoong-Kun Fun

2012-04-01

Full Text Available In the title compound, C18H17ClN2O2, the benzene rings form dihedral angles of 6.69 (6 and 74.88 (5° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5° with each other. In the crystal, molecules are linked via bifurcated (C,C–H...O hydrogen bonds into chains along [010]. The crystal structure is further consolidated by C—H...π interactions.

2-Methoxy-4,6-diphenylnicotinonitrile

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Joel T. Mague

2014-02-01

Full Text Available In the title compound, C19H14N2O, the phenyl rings form dihedral angles of 10.90 (10 and 42.14 (6° with pyridine ring and an angle of 35.7 (2° with each other. The orientation of the methoxy group is defined by the C—O—C—N torsion angle of 4.9 (2°.

One-, two- and three-dimensional transport codes using multi-group double-differential form cross sections

International Nuclear Information System (INIS)

Mori, Takamasa; Nakagawa, Masayuki; Sasaki, Makoto.

1988-11-01

We have developed a group of computer codes to realize the accurate transport calculation by using the multi-group double-differential form cross section. This type of cross section can correctly take account of the energy-angle correlated reaction kinematics. Accordingly, the transport phenomena in materials with highly anisotropic scattering are accurately calculated by using this cross section. They include the following four codes or code systems: PROF-DD : a code system to generate the multi-group double-differential form cross section library by processing basic nuclear data file compiled in the ENDF / B-IV or -V format, ANISN-DD : a one-dimensional transport code based on the discrete ordinate method, DOT-DD : a two-dimensional transport code based on the discrete ordinate method, MORSE-DD : a three-dimensional transport code based on the Monte Carlo method. In addition to these codes, several auxiliary codes have been developed to process calculated results. This report describes the calculation algorithm employed in these codes and how to use them. (author)

Ethyl 4,6-O-benzylidene-2-deoxy-N-phthalimido-1-thio-β-d-glucopyranoside

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Göran Widmalm

2010-12-01

Full Text Available In the title compound, C23H23NO6S, the plane of the N-phthalimido group makes a dihedral angle of 67.4 (1° with the least square plane of the sugar ring defined by the C2, C3, C5 and O5 atoms using standard glucose nomenclature. The thioethyl group has the exo-anomeric conformation. In the crystal, intermolecular hydrogen bonds involving the hydroxy groups and the carbonyl O atoms of adjacent N-phthalimido groups form chains parallel to the b axis. The chains are further stabilized by C—H...π interactions.

1-(3-Cyano­phen­yl)-3-(2-furo­yl)thio­urea

Science.gov (United States)

Theodoro, Jahyr E.; Mascarenhas, Yvonne; Ellena, Javier; Estévez-Hernández, Osvaldo; Duque, Julio

2008-01-01

The title compound, C13H9N3O2S, was synthesized from furoyl isothio­cyanate and 3-amino­benzonitrile in dry acetone. The thio­urea group is in the thio­amide form. The thio­urea fragment makes dihedral angles of 3.91 (16) and 37.83 (12)° with the ketofuran group and the benzene ring, respectively. The mol­ecular geometry is stabilized by N—H⋯O hydrogen bonds. In the crystal structure, centrosymmetrically related mol­ecules are linked by two inter­molecular N—H⋯S hydrogen bonds to form dimers. PMID:21202835

2-(4-Hydroxyphenylsulfonylphenol

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Jin Mizuguchi

2009-02-01

Full Text Available The title compound, C12H10O4S, is a phenolic color developer used for leuco colorants. The two benzene rings with substituent hydroxy groups are nearly perpendicular to each other [dihedral angle = 91.5 (1°]. There are intermolecular O—H...O hydrogen bonds between an OH group of one molecule and a sulfonyl O atom of a neighboring molecule. One molecule is hydrogen bonded to four symmetry-related molecules, forming a two-dimensional hydrogen-bond network.

2-(4-Methylphenyl-5-[({[5-(4-methylphenyl-1,3,4-thiadiazol-2-yl]sulfanyl}methylsulfanyl]-1,3,4-thiadiazole

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Jing-wen Yu

2012-03-01

Full Text Available In the title compound, C19H16N4S4, the molecules exhibit a butterfly conformation, where the thiadiazole and attached benzene rings in two wings are almost coplanar, with dihedral angles of 0.8 (3 and 0.9 (3°, respectively, while the two thiadiazole rings form a dihedral angle of 46.3 (3°.

Proton NMR study of the influence of heme vinyl groups on the formation of the isomeric forms of sulfmyoglobin

International Nuclear Information System (INIS)

Chatfield, M.J.; La Mar, G.N.; Balch, A.L.; Smith, K.M.; Parish, D.W.; LePage, T.J.

1986-01-01

The formation of sulfmyoglobin has been investigated for myoglobin reconstituted with hemins having vinyls replaced by hydrogens to determine the participation of the vinyl groups in the reaction processes. Green complexes are produced in all cases, proving that vinyls are not obligatory for the formation of sulfproteins. In the presence of the 4-vinyl group, the 1 H NMR spectra of the met-cyano derivatives indicate the formation of three green species; however, the most stable of these products is not formed in the absence of this group, confirming reaction of the 4-vinyl in this species. Two new red extractable sulfmyoglobin derivatives are formed in the absence of the 4-vinyl group. (Auth.)

Measurement invariance of the Mental Health Continuum-Short Form (MHC-SF) across three cultural groups

NARCIS (Netherlands)

Joshanloo, Mohsen; Wissing, Marie P.; Khumalo, Itumeleng P.; Lamers, S.M.A.

2013-01-01

This study investigated the factorial structure and invariance of the Mental Health Continuum-Short Form (MHC-SF) across cultural groups from three nations, namely, the Netherlands, South Africa, and Iran (N = 1120). The three-dimensional structure of mental well-being was supported in all the

Ethyl 2-[(5Z-5-(4-methoxybenzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

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Hamza Tachallait

2016-07-01

Full Text Available In the title compound, C15H15NO5S, the benzene and heterocyclic rings are close to being coplanar [dihedral angle = 1.49 (6°]. In the crystal, pairwise C—H...O hydrogen bonds form dimers, which are arranged into `stair-step' rows by way of C=O–π interactions between a carbonyl group and the benzene ring [O...π = 3.3837 (12 Å].

(2E-3-[4-(Dimethylaminophenyl]-1-(4-fluorophenylprop-2-en-1-one

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Jerry P. Jasinski

2011-02-01

Full Text Available The mean planes of the two benzene rings in the title compound, C17H16FNO, are twisted slightly, making a dihedral angle of 7.8 (1°. The prop-2-en-1-one group is also twisted slightly with a C—C—C—O torsion angle of −11.6 (3°. In the crystal, weak intermolecular C—H...O interactions link pairs of molecules, forming centrosymmetric dimers.

Ethyl 4-{1-[(2,4-dinitrophenylhydrazono]ethyl}-5-(2-naphthylmethoxymethylisoxazole-3-carboxylate

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Nicholas R. Natale

2009-01-01

Full Text Available The title compound, C26H23N5O8, was prepared and its structure investigated to further develop a working hypothesis for the essential binding pharmacophore for ligands of the System Xc- transporter [Patel et al. (2004. Neuropharmacology, 46, 273–284]. The hydrazone group displays an E geometry and the isoxazole double bond and C=N group of the hydrazone are in an s-cis relationship. The secondary amino NH group forms an intramolecular N—H...O hydrogen bond to a ring nitro group. There is a dihedral angle of 44.27 (5° between the isoxazole plane and the hydrazone group plane.

The XPS study of physical and chemical forms of neptunium group on the surface of minerals

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Teterin Anton Yu.

2010-01-01

Full Text Available The sorption behavior and the physical and chemical forms of neptunium on the surface of minerals of the two chlorate samples, biotite and kaolin, with different contents of Fe(II was studied. The liquid-liquid extraction and the X-ray photoelectron spectroscopy were employed to identify the valence forms of neptunium. On the basis of the obtained data the quantitative elemental composition of the surface of the studied minerals, as well as the ionic composition of the formed neptunium complexes was determined. It was shown that the Np(IV and Np(VI containing compounds did not form, while the complexes Np(VO+ -hydroxyl did form on the surface. The oxygen ions bonded with iron and oxygen belonging to water and/or of carboxyl were suggested to be present in the equatorial plane of the neptunyl group NpO+.

Social Exclusion Based on Group Membership is a Form of Prejudice.

Science.gov (United States)

Cooley, Shelby; Elenbaas, Laura; Killen, Melanie

Children around the world are affected by bias, prejudice, and discrimination. In this chapter, we argue that intergroup social exclusion-exclusion of peers on the basis of group membership-is a form of prejudice. As such, research efforts should be directed at uncovering the negative intergroup attitudes that sustain these behaviors, and encouraging the development of children's capacity to resist biases in favor of inclusion and just treatment of others. In order to interpret what is known about intergroup social exclusion in childhood, as well as identify compelling issues for current investigation, we introduce our integrative social reasoning developmental model, which emphasizes how children weigh moral and social concerns in everyday peer contexts. This chapter emphasizes three areas of research that have contributed to understanding social inclusion and exclusion decisions in childhood which include the roles of: (1) intergroup contact and friendship, (2) peer group norms, and (3) messages from parents and teachers. While providing a background on the state of research to date, this chapter also pinpoints recent work, shedding new light on the complex interplay of moral reasoning and intergroup attitudes in children's inclusion and exclusion decisions. © 2016 Elsevier Inc. All rights reserved.

Robust energy storage scheduling for imbalance reduction of strategically formed energy balancing groups

International Nuclear Information System (INIS)

Chakraborty, Shantanu; Okabe, Toshiya

2016-01-01

Imbalance (on-line energy gap between contracted supply and actual demand, and associated cost) reduction is going to be a crucial service for a Power Producer and Supplier (PPS) in the deregulated energy market. PPS requires forward market interactions to procure energy as precisely as possible in order to reduce imbalance energy. This paper presents, 1) (off-line) an effective demand aggregation based strategy for creating a number of balancing groups that leads to higher predictability of group-wise aggregated demand, 2) (on-line) a robust energy storage scheduling that minimizes the imbalance energy and cost of a particular balancing group considering the demand prediction uncertainty. The group formation is performed by a Probabilistic Programming approach using Bayesian Markov Chain Monte Carlo (MCMC) method after applied on the historical demand statistics. Apart from the group formation, the aggregation strategy (with the help of Bayesian Inference) also clears out the upper-limit of the required storage capacity for a formed group, fraction of which is to be utilized in on-line operation. For on-line operation, a robust energy storage scheduling method is proposed that minimizes expected imbalance energy and cost (a non-linear function of imbalance energy) while incorporating the demand uncertainty of a particular group. The proposed methods are applied on the real apartment buildings' demand data in Tokyo, Japan. Simulation results are presented to verify the effectiveness of the proposed methods. - Highlights: • Strategic method for intelligent energy balancing group formation using Bayesian MCMC. • Stochastic programming based robust and online energy storage (battery) scheduling. • Imbalance cost (regulation) and energy reduction of a balancing group. • Imbalance cost reduction of 80% attainable by considerably lower battery capacity.

Exploring Forms of Triangulation to Facilitate Collaborative Research Practice: Reflections From a Multidisciplinary Research Group

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Tarja Tiainen

2006-10-01

Full Text Available This article contains critical reflections of a multidisciplinary research group studying the human and technological dynamics around some newly offered electronic services in a specific rural area of Finland. For their research, the group adopted ethnography. On facing the challenges of doing ethnographic research in a multidisciplinary setting, the group evolved its own breed of research practice based on multiple forms of triangulation. This implied the use of multiple data sources, methods, theories, and researchers, in different combinations. One of the outcomes of the work is a model for collaborative research. It highlights, among others, the importance of creating a climate for collaboration within the research group and following a process of individual and collaborative writing to achieve the potential benefits of such research. The article also identifies a set of remaining challenges relevant to collaborative research.

Ethyl 2-(1,2,3,4-tetrahydrospiro[carbazole-3,2′-[1,3]dioxolan]-9-ylacetate

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Philipp M. G. Löffler

2009-04-01

Full Text Available In the title compound, C18H21NO4, the hydrogenated six-membered ring of the carbazole unit adopts a half-chair conformation. The dioxolane ring and ethylacetate substituent point to opposite sides of the carbazole plane. The ethylacetate substituent adopts an essentially fully extended conformation, and its mean plane forms a dihedral angle of 83.8 (1° with respect to the carbazole mean plane. The molecules are arranged into stacks in which the carbazole planes form a dihedral angle of 4.4 (1° and have an approximate interplanar separation of 3.6 Å.

Emergence of interest groups on hazardous waste siting: How do they form and survive

International Nuclear Information System (INIS)

Williams, R.G.; Payne, B.A.

1986-01-01

The disposal and siting of hazardous and radioactive wastes has created numerous problems for decision-makers in the field of waste management. The social/political problems have proven to be some of the most difficult to solve. Public knowledge of the presence of hazardous and radioactive waste sites has grown considerably in recent years. Over the same period, the process of choosing new disposal sites has attracted a great deal of publicity. In many cases, when existing sites are discovered or when a community is being considered for a new disposal site, organized groups emerge in the community to support or oppose the proposed actions and the decision-makers responsible. Emergent groups are a form of organized collective action in response to a particular situation or event, such as the siting or discovery of a hazardous waste disposal site. Sociological methods and theory can provide insight on the patterns common to these groups, their emergence, and their survival or decline. The questions addressed in this paper are: what are the variables that lead to the formation of such groups, and what conditions or group actions contribute to their growth and survival?

Hydrazinium 2-amino-4-nitrobenzoate dihydrate: crystal structure and Hirshfeld surface analysis

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James L. Wardell

2017-04-01

Full Text Available In the anion of the title salt hydrate, H5N2+·C7H5N2O4−·2H2O, the carboxylate and nitro groups lie out of the plane of the benzene ring to which they are bound [dihedral angles = 18.80 (10 and 8.04 (9°, respectively], and as these groups are conrotatory, the dihedral angle between them is 26.73 (15°. An intramolecular amino-N—H...O(carboxylate hydrogen bond is noted. The main feature of the crystal packing is the formation of a supramolecular chain along the b axis, with a zigzag topology, sustained by charge-assisted water-O—H...O(carboxylate hydrogen bonds and comprising alternating twelve-membered {...OCO...HOH}2 and eight-membered {...O...HOH}2 synthons. Each ammonium-N—H atom forms a charge-assisted hydrogen bond to a water molecule and, in addition, one of these forms a hydrogen bond with a nitro-O atom. The amine-N—H atoms form hydrogen bonds to carboxylate-O and water-O atoms, and the amine N atom accepts a hydrogen bond from an amino-H atom. The hydrogen bonds lead to a three-dimensional architecture. An analysis of the Hirshfeld surface highlights the major contribution of O...H/H...O hydrogen bonding to the overall surface, i.e. 46.8%, compared with H...H contacts (32.4%.

Ethyl 8,13-dioxa-21-azapentacyclo[18.5.1.02,7.014,19.021,25]hexacosa-2(7,3,5,14,16,18-hexaene-26-carboxylate

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Devadasan Velmurugan

2013-01-01

Full Text Available In the title compound, C26H31NO4, the five-membered rings of the central pyrrolizine system adopt N-envelope conformations. The ethyl acetate group adopts an extended conformation. The dihedral angle between the benzene rings is 36.6 (1°. In the crystal, C—H...O hydrogen bonds form a zigzag chain running along the b-axis directions. The crystal structure is futher consolidated by C—H...π interactions.

Butane-1,4-diaminium bis[3,4,5,6-tetrachloro-2-(methoxycarbonylbenzoate

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Zu Pei Liang

2011-06-01

Full Text Available In the title salt, C4H14N2+·2C9H3Cl4O4−, the cation lies on an inversion center. In the anion, the mean planes of methoxycarbonyl and carboxylate groups form dihedral angles of 64.9 (3 and 58.5 (3°, respectively, with the benzene ring. In the crystal, intermolecular N—H...O hydrogen bonds connect the components into sheets parallel to (100.

2-(3,5-Dimethyl-1H-pyrazol-1-yl-2-hydroxyimino-N′-[1-(pyridin-2-ylethylidene]acetohydrazide

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Maxym O. Plutenko

2012-12-01

Full Text Available In the title compound, C14H16N6O2, the dihedral angles formed by the mean plane of the acetohydrazide group [maximum deviation 0.0629 (12 Å] with the pyrazole and pyridine rings are 81.62 (6 and 38.38 (4° respectively. In the crystal, molecules are connected by N—H...O and O—H...N hydrogen bonds into supramolecular chains extending parallel to the c-axis direction.

Solid state NMR sequential resonance assignments and conformational analysis of the 2x10.4 kDa dimeric form of the Bacillus subtilis protein Crh

Energy Technology Data Exchange (ETDEWEB)

Boeckmann, Anja [Institut de Biologie et Chimie des Proteines, C.N.R.S UMR 5086 (France)], E-mail: a.bockmann@ibcp.fr; Lange, Adam [Max-Planck-Institute for Biophysical Chemistry, Solid-state NMR (Germany); Galinier, Anne [Institut de Biologie Structurale et Microbiologie, C.N.R.S UPR 9043 (France); Luca, Sorin [Max-Planck-Institute for Biophysical Chemistry, Solid-state NMR (Germany); Giraud, Nicolas; Juy, Michel [Institut de Biologie et Chimie des Proteines, C.N.R.S UMR 5086 (France); Heise, Henrike [Max-Planck-Institute for Biophysical Chemistry, Solid-state NMR (Germany); Montserret, Roland; Penin, Francois [Institut de Biologie et Chimie des Proteines, C.N.R.S UMR 5086 (France); Baldus, Marc [Max-Planck-Institute for Biophysical Chemistry, Solid-state NMR (Germany)], E-mail: maba@mpibpc.mpg.de

2003-12-15

Solid state NMR sample preparation and resonance assignments of the U-[{sup 13}C,{sup 15}N] 2x10.4 kDa dimeric form of the regulatory protein Crh in microcrystalline, PEG precipitated form are presented. Intra- and interresidue correlations using dipolar polarization transfer methods led to nearly complete sequential assignments of the protein, and to 88% of all {sup 15}N, {sup 13}C chemical shifts. For several residues, the resonance assignments differ significantly from those reported for the monomeric form analyzed by solution state NMR. Dihedral angles obtained from a TALOS-based statistical analysis suggest that the microcrystalline arrangement of Crh must be similar to the domain-swapped dimeric structure of a single crystal form recently solved using X-ray crystallography. For a limited number of protein residues, a remarkable doubling of the observed NMR resonances is observed indicative of local static or dynamic conformational disorder. Our study reports resonance assignments for the largest protein investigated by solid state NMR so far and describes the conformational dimeric variant of Crh with previously unknown chemical shifts.

Crystal structure of 2-cyano-N-(furan-2-ylmethyl-3-(3-nitrophenylpropanamide

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Shivanna Subhadramma

2015-08-01

Full Text Available In the title compound, C15H11N3O4, the acetamide group is inclined to the furan ring by 66.5 (1°. The dihedral angle between the furan ring and the benzene ring is 66.8 (1°. In the crystal, molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers with an R22(12 ring motif. The dimers are linked via two pairs of C—H...O hydrogen bonds to the same acceptor oxygen atom, enclosing R21(6 ring motifs, forming chains along the [101] direction.

Crystal structure of trans-diaquabis(4-cyanobenzoato-κObis(nicotinamide-κN1cobalt(II

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Gülçin Şefiye Aşkın

2015-05-01

Full Text Available In the title complex, [Co(C8H4NO22(C6H6N2O2(H2O2], the CoII atom is located on an inversion centre and is coordinated by two 4-cyanobenzoate (CNB anions, two nicotinamide (NA ligands and two water molecules. The four O atoms in the equatorial plane form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination sphere is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxylate group and the adjacent benzene ring is 22.11 (15°, while the pyridine and benzene rings are oriented at a dihedral angle of 89.98 (5°. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds link the molecules, enclosing R22(8 and R44(8 ring motifs, forming layers parallel to (100. The layers are linked via C—H...O and C—H...N hydrogen bonds, resulting in a three-dimensional network. A weak C—H...π interaction is also observed.

{2-[(4-Nitrobenzylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenylmethanone

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Manpreet Kaur

2014-06-01

Full Text Available In the title compound, C22H18N2O3S, disorder is found in the benzoyl group (A and B, as well as for four C atoms of the cyclohexene ring. Two orientations were modeled in a 0.583 (5:0.417 (5 ratio. The cyclohexene ring is in a distorted chair conformation. The dihedral angles between the mean plane of the thiophene ring and the 4-nitrobenzene and phenyl rings are 30.9 (8 and 64.8 (3 (A and 62.4 (7° (B. The mean planes of the 4-nitrobenzene and the phenyl rings are almost perpendicular to each other, with dihedral angles of 85.4 (1 (A and 83.9 (8° (B. An extensive array of weak C—H...O interactions consolidate molecules into a three-dimensional architecture, forming chains along [001] and [010] and layers parallel to (011.

Benzyl N-((S-2-hydroxy-1-{N′-[(E-2-methoxybenzylidene]hydrazinecarbonyl}ethylcarbamate from synchrotron data

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Alessandra C. Pinheiro

2010-04-01

Full Text Available A U-shaped conformation is found in the title compound, C19H21N3O5, with the benzene rings lying to the same side of the molecule; the dihedral angle between them is 10.83 (16°. The dihedral angle formed between the hydrazinecarbonyl and carbamate residues is 68.42 (13°. The carbonyl groups lie approximately at right angles to each other [O—C...C—O pseudo torsion angle of 107.7 (3°], and the conformation about the C12=N3 bond [1.279 (4 Å] is E. An intramolecular Ncb—H...Ohy (cb = carbmate and hy = hydroxy hydrogen bond occurs, generating an S(6 loop. In the crystal, intermolecular Oh—H...Oca (ca = carbonyl and Nhz—H...Oca (hz = hydrazine hydrogen bonds lead to the formation of a supramolecular chain, two molecules thick, which propagates along the a axis; these are connected by C—H...Oca contacts.

(11-Methylpyrido[2,3-b][1,4]benzodiazepin-6-yl(phenylmethanone

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Fuqiang Shi

2010-09-01

Full Text Available In the title compound, C20H15N3O, the diazepine ring adopts a boat conformation. The dihedral angle between pyridine and benzene rings is 55.2 (1°. The benzoyl phenyl ring forms dihedral angles of 49.4 (1 and 75.9 (1°, respectively, with the pyridine and benzene rings. In the crystal, molecules are linked into centrosymmetric dimers by pairs of C—H...N hydrogen bonds.

Ethyl 2-(1,2,3,4-tetrahydro­spiro­[carba­zole-3,2′-[1,3]dioxolan]-9-yl)acetate

Science.gov (United States)

Löffler, Philipp M. G.; Ulven, Trond; Bond, Andrew D.

2009-01-01

In the title compound, C18H21NO4, the hydrogenated six-membered ring of the carbazole unit adopts a half-chair conformation. The dioxolane ring and ethyl­acetate substituent point to opposite sides of the carbazole plane. The ethyl­acetate substituent adopts an essentially fully extended conformation, and its mean plane forms a dihedral angle of 83.8 (1)° with respect to the carbazole mean plane. The mol­ecules are arranged into stacks in which the carbazole planes form a dihedral angle of 4.4 (1)° and have an approximate inter­planar separation of 3.6 Å. PMID:21582427

4-(2,4-Dichlorophenyl-2-(1H-indol-3-yl-6-methoxypyridine-3,5-dicarbonitrile

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M. N. Ponnuswamy

2008-10-01

Full Text Available In the title compound, C22H12Cl2N4O, the indole ring system and the benzene ring form dihedral angles of 21.18 (7° and 68.43 (8°, respectively, with the pyridine ring. The methoxy group is coplanar with the pyridine ring. In the crystal structure N—H...N intermolecular hydrogen bonds link the molecules into C(10 chains running along [011]. Intramolecular C—H...N hydrogen bonds are also observed.

4-Hydroxy-3-[(2E-3-(3,4,5-trimethoxyphenylprop-2-enoyl]-2H-chromen-2-one

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Lassaad Mechi

2009-07-01

Full Text Available A new chalcone of the coumarin, C21H18O7, containing an annulated α-pyrone ring, was obtained by condensation of the borate complex of acyl(hydroxycoumarin with trimethoxybenzaldehyde. The structure exhibits intramolecular hydrogen bonding between the hydroxyl oxygen and the ketonic oxygen in the coumarin group. The bicyclic coumarin fragment and the benzene ring form a dihedral angle of 17.1 (4°. The crystal packing involves dimers interconnected by C—H...O hydrogen bonding.

1-[3-(2-Benzyloxy-6-hydroxy-4-methylphenyl-5-[3,5-bis(trifluoromethylphenyl]-4,5-dihydro-1H-pyrazol-1-yl]propane-1-one

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U. H. Patel

2013-06-01

Full Text Available In the title compound, C28H24F6N2O3, the mean plane of the central pyrazoline ring forms dihedral angles of 2.08 (9 and 69.02 (16° with the 2-benzyloxy-6-hydroxy-4-methylphenyl and 3,5-bis(trifluoromethylphenyl rings, respectively. The dihedral angle between the mean planes of the pyrazoline and 3,5-bis(trifluoromethylphenyl rings is 68.97 (9°. An intramolecular O—H...N hydrogen bond is observed, which forms an S(6 graph-set motif. In the crystal, pairs of weak C—H...F halogen interactions link the molecules into inversion dimers while molecular chains along [100] are formed by C—H...O contacts.

10-{4-[(2-Hydroxybenzylideneamino]phenyl}-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide

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Zhensheng Li

2013-07-01

Full Text Available The title compound, C26H24BF2N3O, comprises a boron–dipyrromethene (BODIPY framework and a phenolic Schiff base substituent group. The BODIPY unit is close to planar [maximum deviation from the least-squares plane = 0.040 (3 Å], and forms a dihedral angle of 80.38 (13° with the meso-substituent phenyl ring and an angle of 56.57 (13° with the phenolic ring in the extended substituent chain. An intramolecular O—H...N hydrogen bond is formed between the phenolic hydroxyl group and the Schiff base N-atom. The crystal studied was a non-merohedral twin with a BASF factor of 0.447 (3 for the two components.

Methods of forming single source precursors, methods of forming polymeric single source precursors, and single source precursors formed by such methods

Science.gov (United States)

Fox, Robert V.; Rodriguez, Rene G.; Pak, Joshua J.; Sun, Chivin; Margulieux, Kelsey R.; Holland, Andrew W.

2014-09-09

Methods of forming single source precursors (SSPs) include forming intermediate products having the empirical formula 1/2{L.sub.2N(.mu.-X).sub.2M'X.sub.2}.sub.2, and reacting MER with the intermediate products to form SSPs of the formula L.sub.2N(.mu.-ER).sub.2M'(ER).sub.2, wherein L is a Lewis base, M is a Group IA atom, N is a Group IB atom, M' is a Group IIIB atom, each E is a Group VIB atom, each X is a Group VIIA atom or a nitrate group, and each R group is an alkyl, aryl, vinyl, (per)fluoro alkyl, (per)fluoro aryl, silane, or carbamato group. Methods of forming polymeric or copolymeric SSPs include reacting at least one of HE.sup.1R.sup.1E.sup.1H and MER with one or more substances having the empirical formula L.sub.2N(.mu.-ER).sub.2M'(ER).sub.2 or L.sub.2N(.mu.-X).sub.2M'(X).sub.2 to form a polymeric or copolymeric SSP. New SSPs and intermediate products are formed by such methods.

Group Frames With Few Distinct Inner Products and Low Coherence

KAUST Repository

Thill, Matthew

2015-10-01

Frame theory has been a popular subject in the design of structured signals and codes in recent years, with applications ranging from the design of measurement matrices in compressive sensing, to spherical codes for data compression and data transmission, to spacetime codes for MIMO communications, and to measurement operators in quantum sensing. High-performance codes usually arise from designing frames whose elements have mutually low coherence. Building off the original “group frame” design of Slepian which has since been elaborated in the works of Vale and Waldron, we present several new frame constructions based on cyclic and generalized dihedral groups. Slepian\\'s original construction was based on the premise that group structure allows one to reduce the number of distinct inner pairwise inner products in a frame with n elements from [(n(n-1))/2] to n-1. All of our constructions further utilize the group structure to produce tight frames with even fewer distinct inner product values between the frame elements. When n is prime, for example, we use cyclic groups to construct m-dimensional frame vectors with at most [(n-1)/m] distinct inner products. We use this behavior to bound the coherence of our frames via arguments based on the frame potential, and derive even tighter bounds from combinatorial and algebraic arguments using the group structure alone. In certain cases, we recover well-known Welch bound achieving frames. In cases where the Welch bound has not been achieved, and is not known to be achievable, we obtain frames with close to Welch bound performance.

Two dialkylammonium salts of 2-amino-4-nitrobenzoic acid: crystal structures and Hirshfeld surface analysis

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James L. Wardell

2016-12-01

Full Text Available The crystal structures of two ammonium salts of 2-amino-4-nitrobenzoic acid are described, namely dimethylazanium 2-amino-4-nitrobenzoate, C2H8N+·C7H5N2O4−, (I, and dibutylazanium 2-amino-4-nitrobenzoate, C8H20N+·C7H5N2O4−, (II. The asymmetric unit of (I comprises a single cation and a single anion. In the anion, small twists are noted for the carboxylate and nitro groups from the ring to which they are connected, as indicated by the dihedral angles of 11.45 (13 and 3.71 (15°, respectively; the dihedral angle between the substituents is 7.9 (2°. The asymmetric unit of (II comprises two independent pairs of cations and anions. In the cations, different conformations are noted in the side chains in that three chains have an all-trans [(+-antiperiplanar] conformation, while one has a distinctive kink resulting in a (+-synclinal conformation. The anions, again, exhibit twists with the dihedral angles between the carboxylate and nitro groups and the ring being 12.73 (6 and 4.30 (10°, respectively, for the first anion and 8.1 (4 and 12.6 (3°, respectively, for the second. The difference between anions in (I and (II is that in the anions of (II, the terminal groups are conrotatory, forming dihedral angles of 17.02 (8 and 19.0 (5°, respectively. In each independent anion of (I and (II, an intramolecular amino-N—H...O(carboxylate hydrogen bond is formed. In the crystal of (I, anions are linked into a jagged supramolecular chain by charge-assisted amine-N—H...O(carboxylate hydrogen bonds and these are connected into layers via charge-assisted ammonium-N—H...O(carboxylate hydrogen bonds. The resulting layers stack along the a axis, being connected by nitro-N—O...π(arene and methyl-C—H...O(nitro interactions. In the crystal of (II, the anions are connected into four-ion aggregates by charge-assisted amino-N—H...O(carboxylate hydrogen bonding. The formation of ammonium-N—H...O(carboxylate hydrogen bonds, involving

Phenyl N-(2-methylphenylcarbamate

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Durre Shahwar

2009-07-01

Full Text Available In the title compound, C14H13NO2, the aromatic rings attached to the O and N atoms make dihedral angles of 62.65 (9 and 38.28 (11°, respectively, with the central carbamate group. The benzene rings are oriented at a dihedral angle of 39.22 (10°. In the crystal, a very weak C—H...π interaction occurs.

1-[2-(4-Bromobenzyloxy-2-phenylethyl]-1H-1,2,4-triazole

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Tuncer Hökelek

2008-10-01

Full Text Available In the molecule of the title compound, C17H16BrN3O, the triazole ring is oriented at dihedral angles of 6.14 (9° and 82.08 (9°, respectively, with respect to the phenyl and bromobenzene rings. The dihedral angle between the bromobenzene and phenyl rings is 87.28 (7°. The intramolecular C—H...O hydrogen bond results in the formation of a planar five-membered ring, which is oriented at a dihedral angle of 0.13 (6° with respect to the bromobenzene ring. There is an intermolecular C—H...π contact between a methylene group and the bromobenzene ring.

N-{4-[4-(4-Fluorophenyl-1-(2-methoxyethyl-2-methylsulfanyl-1H-imidazol-5-yl]-2-pyridyl}-2-methyl-3-phenylpropionamide

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Stefan Laufer

2009-12-01

Full Text Available In the crystal structure of the title compound, C28H29FN4O2S, the imidazole ring makes dihedral angles of 11.85 (7, 73.33 (7 and 22.83 (8° with the 4-fluorophenyl, pyridine and phenyl rings, respectively. The 4-fluorophenyl ring makes dihedral angles of 77.91 (7 and 26.93 (8° with the pyridine and phenyl rings, respectively. The phenyl and pyridine rings are nearly perpendicular, making a dihedral angle of 86.47 (9°. The crystal packing shows an intermolecular N—H...O hydrogen-bonding interaction between the N—H and carbonyl groups of the amide functions.

Ethyl 4-oxo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate

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Cevher Gündoğdu

2011-06-01

Full Text Available In the title compound, C15H15NO3, the carbazole skeleton includes an ethoxycarbonyl group at the 3-position. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 0.89 (4°. The cyclohexenone ring has an envelope conformation. In the crystal, intermolecular N—H...O and C—H...O hydrogen bonds link the molecules into a three dimensional network. A weak C—H...π interaction is also observed.

N-(3-Chloro-4-ethoxy-1-methyl-1H-indazol-5-yl-4-methoxybenzenesulfonamide

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Hakima Chicha

2014-06-01

Full Text Available The indazole ring system of the title compound, C17H18ClN3O4S, is almost planar (r.m.s. deviation = 0.0113 Å and forms dihedral angles of 32.22 (8 and 57.5 (3° with the benzene ring and the mean plane through the 4-ethoxy group, respectively. In the crystal, molecules are connected by pairs of N—H...O hydrogen bonds into inversion dimers, which are further linked by π–π interactions between the diazole rings [intercentroid distance = 3.4946 (11 Å], forming chains parallel to [101].

2-Oxo-2H-chromen-3-yl 4-tert-butylbenzoate

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Konan René Kambo

2016-10-01

Full Text Available In the title coumarin derivative, C20H18O4, the benzene ring of the benzoate group is oriented at a dihedral angle of 57.55 (9° with respect to the planar chromene ring system [maximum deviation from plane is 0.027 (2 Å]. In the crystal, inversion-related molecules are linked into dimers via C—H...O hydrogen bonds, generating R22(12 loops. The dimers are linked by further C—H...O hydrogen bonds forming layers, parallel to the bc plane, which are linked via C—H...π interactions, forming a three-dimensional framework

1-O-Acetyl-3,4,6-tri-O-benzyl-2-C-bromomethyl-2-deoxy-α-d-glucopyranose

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Henok H. Kinfe

2013-01-01

Full Text Available In the title compound, C30H33BrO6, the pyranose ring adopts a chair conformation. Two of the O-benzyl phenyl rings lie almost perpendicular to C/C/C/O plane formed by the ring atoms not attached to these O-benzyl phenyl rings, and form dihedral angles of 85.1 (2 and 64.6 (2°, while the third O-benzyl phenyl ring is twisted so that it makes a dihedral angle 34.9 (2° to this C/C/C/O plane. This twist is ascribed to the formation of an S(8 loop stabilized by a weak intramolecular C—H...O hydrogen bond.

12-Benzoyl-2-methylnaphtho[2,3-b]indolizine-6,11-dione

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Yun Liu

2011-06-01

Full Text Available In the title compound, C24H15NO3, the fused naphthaquinone–pyrrole unit is approximately planar, the naphthaquinone ring system making a dihedral angle of 2.91 (10° with the pyrrole ring. The plane of the pyrrole ring makes a dihedral angle 61.64 (14° with that of the benzene ring of the benzoylmethylene group. The crystal structure is stablized by intramolecular C—H...O interactions.

2-(4-Methylanilinoacetohydrazide

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Hoong-Kun Fun

2009-09-01

Full Text Available In the title molecule, C9H13N3O, the non-hydrogen atoms of the hydrazide group are essentially planar [maximum deviation = 0.028 (1 Å for one of the N atoms]. The mean plane of this group forms a dihedral angle of 83.34 (5° with the plane of the benzene ring. In the crystal structure, molecules are linked by intermolecular N—H...O, N—H...N and weak C—H...N hydrogen bonds into a two-dimensional network parallel to the ab plane. Additional stabilization is provided by a weak C—H...π interaction.

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].

Methyl 2-(2,2-dimethyl-3a,6a-dihydrofuro[3,2-d][1,3]dioxol-5-yl-4-oxo-4H-chromene-3-carboxylate

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Devadasan Velmurugan

2013-08-01

Full Text Available In the title molecule, C18H16O7, the dioxolane ring adopts an envelope conformation with the dimethyl-substituted C atom as the flap. The furan ring is almost coplanar with the pyran ring, with a dihedral angle of 1.04 (10° between the planes, and it makes a dihedral angle of 67.97 (11° with the mean plane of the dioxolane ring. The latter makes a dihedral angle of 67.15 (10° with the pyran ring. The O atom attached to the pyran ring deviates by −0.009 (1 Å. The crystal packing features C—H...O hydrogen bonds, forming a three-dimensional structure. The methoxycarbonyl atoms are disordered over two positions, with a refined occupancy ratio of 0.508 (18:0.492 (18.

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].

Geographic variation in nasal cavity form among three human groups from the Japanese Archipelago: Ecogeographic and functional implications.

Science.gov (United States)

Fukase, Hitoshi; Ito, Tsuyoshi; Ishida, Hajime

2016-05-01

Geographic variation in human nasal form has often been interpreted as a climatic adaptation, owing to the nasal air-conditioning function. The aim of this study was to further address morphofunctional issues of the nasal cavity, using three human groups from subarctic, temperate, and subtropical regions of the Japanese Archipelago: prehistoric Okhotsk, early-modern Honshu and Okinawa groups. Using three-dimensional coordinates of craniometric landmarks surrounding the nasal cavity, we compared linear measurements regarding nasal cavity form among the three groups and also conducted 3D geometric morphometrics. Both linear measurements and morphometric analyses corroborate the previously reported covariation pattern of nasal cavity shape with climate, where humans from a cold/dry climate tend to possess a relatively tall, narrow, and deep nasal cavity compared with those from a warm/humid environment. The northern Okhotsk group had overall larger cranial airways, which may be attributable to their large facial skeleton. However, the ratio of nasal/bimaxillary breadth was significantly lower in the Okhotsk group, indicating that maxillary size does not necessarily constrain the nasal breadth. In addition, despite the presence of obvious geographic clines in anterior nasal shape, posterior choanal shape lacked the north-south geographic cline. This suggests a certain level of morphofunctional independence between the anterior and posterior nasal openings. The observed geographic variations must, however, be partly considered as a reflection of different ancestral traits and population histories of the three groups. Nevertheless, the results indicate that intergroup variations in nasal cavity morphology can be largely explained by climatic conditions. Am. J. Hum. Biol. 28:343-351, 2016. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Methods of forming single source precursors, methods of forming polymeric single source precursors, and single source precursors and intermediate products formed by such methods

Science.gov (United States)

Fox, Robert V.; Rodriguez, Rene G.; Pak, Joshua J.; Sun, Chivin; Margulieux, Kelsey R.; Holland, Andrew W.

2012-12-04

Methods of forming single source precursors (SSPs) include forming intermediate products having the empirical formula 1/2{L.sub.2N(.mu.-X).sub.2M'X.sub.2}.sub.2, and reacting MER with the intermediate products to form SSPs of the formula L.sub.2N(.mu.-ER).sub.2M'(ER).sub.2, wherein L is a Lewis base, M is a Group IA atom, N is a Group IB atom, M' is a Group IIIB atom, each E is a Group VIB atom, each X is a Group VIIA atom or a nitrate group, and each R group is an alkyl, aryl, vinyl, (per)fluoro alkyl, (per)fluoro aryl, silane, or carbamato group. Methods of forming polymeric or copolymeric SSPs include reacting at least one of HE.sup.1R.sup.1E.sup.1H and MER with one or more substances having the empirical formula L.sub.2N(.mu.-ER).sub.2M'(ER).sub.2 or L.sub.2N(.mu.-X).sub.2M'(X).sub.2 to form a polymeric or copolymeric SSP. New SSPs and intermediate products are formed by such methods.

N,N′-Bis[3,5-bis(2,6-diisopropylphenylphenyl]butane-2,3-diimine

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Tracy L. Lohr

2011-09-01

Full Text Available The title molecule, C64H80N2, lies on an inversion center wherein the central butanediimine fragment [N=C(Me—C(Me=N] is essentially planar [maximum deviation = 0.002 (2 Å] and its mean plane forms a dihedral of 70.88 (10° with the attached benzene ring. In the symmetry-unique part of the molecule, the dihedral angles between the benzene ring bonded to the N atom and the other two benzene rings are 89.61 (6 and 82.77 (6°.

4,4′-Bipyridine–3-(thiophen-3-ylacrylic acid (1/2

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Malaichamy Sathiyendiran

2011-10-01

Full Text Available In the title 1/2 adduct, C10H8N2·2C7H6O2S, the dihedral angle between the pyridine rings is 18.41 (11°. In the thiopheneacrylic acid molecules, the dihedral angles between the respective thiophene and acrylic acid units are 5.52 (17° and 23.92 (9°. In the crystal, the components are linked via O—H...N hydrogen-bonding interactions, forming units of two 3-thiopheneacrylic acid molecules and one 4,4′-bipyridine molecule.

(Z-3-Benzyl-2-[(2-phenylcyclohex-2-enylimino]-1,3-thiazolidin-4-one

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Chin Wei Ooi

2012-08-01

Full Text Available The title compound, C22H22N2OS, exists in a Z configuration with respect to the N=C bond. The cyclohexene ring adopts a distorted sofa conformation. The thiazolidine ring is essentially planar, with a maximum deviation of 0.030 (2 Å, and forms dihedral angles of 76.66 (6 and 74.55 (6° with the terminal phenyl rings. The dihedral angle between the phenyl rings is 71.55 (7°. In the crystal, a C—H...π interaction is observed.

2-Methylpropan-2-aminium 2-(methoxycarbonylbenzoate

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Jian Li

2011-10-01

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

4-(2,3-Dihydroxybenzylideneamino-3-methyl-1H-1,2,4-triazol-5(4H-one

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Şamil Işık

2009-12-01

Full Text Available All the non-H atoms of the title compound, C10H10N4O3, are almost coplanar, the maximum deviation from planarity being 0.065 (3 Å. The dihedral angle between the aromatic rings is 1.66 (6°. The molecule adopts the enol–imine tautomeric form with an intramolecular hydrogen-bonding interaction between the Schiff base N atom and the hydroxy group. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds link the molecules into a three-dimensional network.

Diaquabis(4-bromobenzoato-κObis(nicotinamide-κN1copper(II

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Hacali Necefoğlu

2011-07-01

Full Text Available The asymmetric unit of the title mononuclear CuII complex, [Cu(C7H4BrO22(C6H6N2O2(H2O2], contains one half-molecule, the CuII atom being located on an inversion center. The unit cell contains two nicotinamide (NA, two 4-bromobenzoate (PBB ligands and two coordinated water molecules. The four O atoms in the equatorial plane around the CuII ion form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxylate group and the adjacent benzene ring is 22.17 (16°, while the pyridine ring and the benzene ring are oriented at a dihedral angle of 82.80 (6°. In the crystal, N—H...O, O—H...O and C—H...O hydrogen bonds link the molecules into a three-dimensional network. A weak C—H...π interaction is also observed.

Is refractory angina pectoris a form of chronic pain? A comparison of two patient groups receiving spinal cord stimulation therapy.

Science.gov (United States)

Pak, Nick; Devcich, Daniel A; Johnson, Malcolm H; Merry, Alan F

2014-03-28

To compare psychological and pain-related characteristics of patients with chronic pain and patients with refractory angina pectoris who had been treated with spinal cord stimulation (SCS) therapy. Twenty-four patients receiving SCS therapy were interviewed. Four psychological variables were assessed using standardised questionnaires for pain catastrophising, health locus of control, anxiety sensitivity, and self-efficacy. Patients also completed the revised version of the Short-Form McGill Pain Questionnaire, the Short-Form Health Survey, and self-reported measures of global perceived effect, pain, functionality, and satisfaction with SCS therapy. Most patients reported improvements in pain, functionality, and improvement overall. Some health locus of control dimensions were significantly higher for the angina group than the chronic pain group, and chronic angina patients reported significantly lower levels of intermittent pain. Virtually all patients reported being satisfied with SCS therapy. Most self-rated psychological and pain-related characteristics were no different between the two groups, which gives some support to the view that refractory angina is a form of chronic pain. The results also add to evidence supporting the use of SCS therapy for refractory angina pectoris; however, differences observed on a few variables may indicate points of focus for the assessment and treatment of such patients.

Norms of German adolescents for the Harvard Group Scale of Hypnotic Susceptibility, Form A.

Science.gov (United States)

Peter, Burkhard; Geiger, Emilia; Prade, Tanja; Vogel, Sarah; Piesbergen, Christoph

2015-01-01

The Harvard Group Scale of Hypnotic Susceptibility, Form A (HGSHS:A) has not been explicitly tested on an adolescent population. In this study, the German version of the HGSHS:A was administered to 99 German adolescents aged 15 to 19. In contrast to other studies, the gender distribution was relatively balanced: 57% female and 43% male. Results were comparable to 14 earlier studies with regard to distribution, mean, and standard deviation. Some peculiarities in contrast to the 14 previous studies are pointed out. It is concluded that the HGSHS:A can be used as a valid and reliable instrument to measure hypnotic suggestibility in adolescent samples.

Crystal structure of 4-aminopyridinium 5-(5-chloro-2,4-dinitrophenyl-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate hemihydrate

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Manickkam Vaduganathan

2014-10-01

Full Text Available The title molecular salt, C5H7N2+·C12H8ClN4O7−·0.5H2O, crystallizes as a hemihydrate. The two rings in the barbiturate anion are not coplanar but make a dihedral angle of 43.17 (16°. The two nitro groups deviate from the ring to which they are attached; the nitro group ortho with respect to the ring junction is more deviated [39.3 (4°] than that in the para position [4.2 (5°], probably to overcome steric hindrance. As a result of this, the latter nitro group is more involved in delocalizing the negative charge of the anion than the former nitro group. In the crystal, the cations and anions are linked via N—H...O hydrogen bonds forming zigzag chains along [10-1]. The chains are linked by O—H...O and C—H...O hydrogen bonds, forming slabs lying parallel to (10-1. Further C—H...O hydrogen bonds link the slabs, forming a three-dimensional structure.

CACA-TOCSY with alternate {sup 13}C-{sup 12}C labeling: a {sup 13}C{sup {alpha}} direct detection experiment for mainchain resonance assignment, dihedral angle information, and amino acid type identification

Energy Technology Data Exchange (ETDEWEB)

Takeuchi, Koh [National Institute of Advanced Industrial Science and Technology (AIST), Biomedicinal Information Research Center (BIRC) (Japan); Frueh, Dominique P.; Sun, Zhen-Yu J.; Hiller, Sebastian; Wagner, Gerhard, E-mail: gerhard_wagner@hms.harvard.ed [Harvard Medical School, Department of Biological Chemistry and Molecular Pharmacology (United States)

2010-05-15

We present a {sup 13}C direct detection CACA-TOCSY experiment for samples with alternate {sup 13}C-{sup 12}C labeling. It provides inter-residue correlations between {sup 13}C{sup {alpha}} resonances of residue i and adjacent C{sup {alpha}s} at positions i - 1 and i + 1. Furthermore, longer mixing times yield correlations to C{sup {alpha}} nuclei separated by more than one residue. The experiment also provides C{sup {alpha}}-to-side chain correlations, some amino acid type identifications and estimates for {psi} dihedral angles. The power of the experiment derives from the alternate {sup 13}C-{sup 12}C labeling with [1,3-{sup 13}C] glycerol or [2-{sup 13}C] glycerol, which allows utilizing the small scalar {sup 3}J{sub CC} couplings that are masked by strong {sup 1}J{sub CC} couplings in uniformly {sup 13}C labeled samples.

Flavored model building

International Nuclear Information System (INIS)

Hagedorn, C.

2008-01-01

In this thesis we discuss possibilities to solve the family replication problem and to understand the observed strong hierarchy among the fermion masses and the diverse mixing pattern of quarks and leptons. We show that non-abelian discrete symmetries which act non-trivially in generation space can serve as profound explanation. We present three low energy models with the permutation symmetry S 4 , the dihedral group D 5 and the double-valued group T' as flavor symmetry. The T' model turns out to be very predictive, since it explains tri-bimaximal mixing in the lepton sector and, moreover, leads to two non-trivial relations in the quark sector, √((m d )/(m s ))= vertical stroke V us vertical stroke and √((m d )/(m s ))= vertical stroke (V td )/(V ts ) vertical stroke. The main message of the T' model is the observation that the diverse pattern in the quark and lepton mixings can be well-understood, if the flavor symmetry is not broken in an arbitrary way, but only to residual (non-trivial) subgroups. Apart from leading to deeper insights into the origin of the fermion mixings this idea enables us to perform systematic studies of large classes of discrete groups. This we show in our study of dihedral symmetries D n and D' n . As a result we find only five distinct (Dirac) mass matrix structures arising from a dihedral group, if we additionally require partial unification of either left-handed or left-handed conjugate fermions and the determinant of the mass matrix to be non-vanishing. Furthermore, we reveal the ability of dihedral groups to predict the Cabibbo angle θ C , i.e. vertical stroke V us(cd) vertical stroke cos((3π)/(7)), as well as maximal atmospheric mixing, θ 23 =(π)/(4), and vanishing θ 13 in the lepton sector. (orig.)

Forming processes and mechanics of sheet metal forming

NARCIS (Netherlands)

Burchitz, I.A.

2004-01-01

The report is dealing with the numerical analysis of forming processes. Forming processes is the large group of manufacturing processes used to obtain various product shapes by means of plastic deformations. The report is organized as follows. An overview of the deformation processes and the

Supra-molecular hydrogen-bonding patterns in the N(9)-H protonated and N(7)-H tautomeric form of an N(6) -benzoyl-adenine salt: N (6)-benzoyl-adeninium nitrate.

Science.gov (United States)

Karthikeyan, Ammasai; Jeeva Jasmine, Nithianantham; Thomas Muthiah, Packianathan; Perdih, Franc

2016-02-01

In the title molecular salt, C12H10N5O(+)·NO3 (-), the adenine unit has an N (9)-protonated N(7)-H tautomeric form with non-protonated N(1) and N(3) atoms. The dihedral angle between the adenine ring system and the phenyl ring is 51.10 (10)°. The typical intra-molecular N(7)-H⋯O hydrogen bond with an S(7) graph-set motif is also present. The benzoyl-adeninium cations also form base pairs through N-H⋯O and C-H⋯N hydrogen bonds involving the Watson-Crick face of the adenine ring and the C and O atoms of the benzoyl ring of an adjacent cation, forming a supra-molecular ribbon with R 2 (2)(9) rings. Benzoyl-adeninum cations are also bridged by one of the oxygen atoms of the nitrate anion, which acts as a double acceptor, forming a pair of N-H⋯O hydrogen bonds to generate a second ribbon motif. These ribbons together with π-π stacking inter-actions between the phenyl ring and the five- and six-membered adenine rings of adjacent mol-ecules generate a three-dimensional supra-molecular architecture.

Dibromidobis[1-(2-bromobenzyl-3-(pyrimidin-2-yl-1H-imidazol-2(3H-one]copper(II

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Chun-Xin Lu

2012-06-01

Full Text Available In the title complex, [CuBr2(C14H11BrN4O2], the CuII ion is located on an inversion centre and is coordinated by two ketonic O atoms, two N atoms and two Br atoms, forming a distorted octahedral coordination environment. The two carbonyl groups are trans positioned with C=O bond lengths of 1.256 (5 Å, in agreement with a classical carbonyl bond. The Cu—O bond length is 2.011 (3 Å. The two bromobenzyl rings are approximately parallel to one another, forming a dihedral angle of 70.1 (4° with the coordination plane.

1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from X-ray powder diffraction using simulated annealing

Energy Technology Data Exchange (ETDEWEB)

Estevez H, O.; Duque, J. [Universidad de La Habana, Instituto de Ciencia y Tecnologia de Materiales, 10400 La Habana (Cuba); Rodriguez H, J. [UNAM, Instituto de Investigaciones en Materiales, 04510 Mexico D. F. (Mexico); Yee M, H., E-mail: oestevezh@yahoo.com [Instituto Politecnico Nacional, Escuela Superior de Fisica y Matematicas, 07738 Mexico D. F. (Mexico)

2015-07-01

1-Furoyl-3,3-diphenylthiourea (FDFT) was synthesized, and characterized by Ftir, {sup 1}H and {sup 13}C NMR and ab initio X-ray powder structure analysis. FDFT crystallizes in the monoclinic space group P2{sub 1} with a = 12.691(1), b = 6.026(2), c = 11.861(1) A, β = 117.95(2) and V = 801.5(3) A{sup 3}. The crystal structure has been determined from laboratory X-ray powder diffraction data using direct space global optimization strategy (simulated annealing) followed by the Rietveld refinement. The thiourea group makes a dihedral angle of 73.8(6) with the furoyl group. In the crystal structure, molecules are linked by van der Waals interactions, forming one-dimensional chains along the a axis. (Author)

Citizens' action group

International Nuclear Information System (INIS)

Andritzky, W.

1978-01-01

For the first empirical study of citizens' action groups 331 such groups were consulted. Important information was collected on the following aspects of these groups: their self-image, areas and forms of activities, objectives and their extent, how long the group has existed, successes and failures and their forms of organisation. (orig.) [de

3,5-Bis[1-acetyl-5-(4-chlorophenyl-4,5-dihydro-1H-pyrazol-3-yl]-2,6-dimethylpyridine tetrahydrofuran solvate

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Qun Qian

2008-07-01

Full Text Available In the title compound, C29H27Cl2N5O2·C4H8O, the polycyclic system is composed of three parts: one central pyridine ring substituted by two functionalized pyrazoline rings. The dihedral angles between the central pyridine plane and pyrazoline planes are 5.11 (1 and 13.99 (1°, whereas the dihedral angles between each chlorophenyl plane and the attached pyrazoline planes are 88.65 (1 and 83.87 (1°. Molecules are linked by intermolecular C—H...O hydrogen bonds, forming a three-dimensional network.

5,6-Dipropylphthalazino[2,3-a]cinnoline-8,13-dione

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G. Vimala

2016-04-01

Full Text Available In the title compound, C22H22N2O2, the two central fused pyridazine rings have screw-boat conformations and the dihedral angle between their mean planes is 36.22 (8°. The mean plane of the cinnoline ring system makes a dihedral angle of 46.56 (5° with the mean plane of the phthalazine ring to which it is fused. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming chains along the b axis. The chains are reinforced by C—H...π interactions.

5-[(1-Benzyl-1H-1,2,3-triazol-4-ylmethyl]-5H-dibenzo[b,f]azepine

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N. K. Lokanath

2013-12-01

Full Text Available In the title compound, C24H20N4, the azepine ring adopts a boat conformation. The dihedral angle between the benzene rings fused to the azepine ring is 49.40 (9°. The triazole ring makes a dihedral angle of 77.88 (9° with the terminal phenyl ring. In the crystal, molecules are linked via C—H...π interactions and a parallel slipped π–π interaction [centroid–centroid distance = 3.7324 (9, normal distance = 3.4060 (6 and slippage = 1.526 Å], forming a three-dimensional network.

2-(Diphenylmethylidene-2,3-dihydro-1H-inden-1-one

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Helen Sheridan

2013-08-01

Full Text Available In the title molecule, C22H16O, the indanone ring system is approximately planar with a dihedral angle between the fused rings of 5.13 (14°. Two benzene rings are linked together at one side of a double bond, sitting on either side of the indanone ring system and making dihedral angles of 70.30 (12 and 44.74 (13° with it. In the crystal, hydrogen bonding is not present, but weak C—H...π or π–π interactions occur and molecules form a sheet-like structure in the bc plane.

Trace element seasonality in marine macroalgae of different functional-form groups.

Science.gov (United States)

Malea, Paraskevi; Chatziapostolou, Anastasia; Kevrekidis, Theodoros

2015-02-01

Novel information on the seasonality of element accumulation in seaweeds is provided. Seasonal patterns of As, Ba, Cd, Co, Cr, Cu, Mn, Mo, Ni, Pb, Se, Sr, U, V and Zn concentrations in macroalgae belonging to different functional-form groups (Ulva intestinalis, Ulva rigida, Codium fragile, Gracilaria gracilis) from the Thessaloniki Gulf, Aegean Sea were determined and compared. Uni- and multivariate data analyses were applied. Element concentrations generally decreased during spring and/or summer, probably due to the growth effect, but a reverse trend, particularly in Ulva species, was also observed. Most elements (Cd, Co, Cr, Cu, Mo, Ni, Pb, Sr) in Ulva species displayed a comparatively low monthly variability, indicating that the extent of seasonal variation is closely related to thallus morphology and growth strategy. In particular, these data suggest that Cd, Co, Cr, Cu, Mo, Ni, Pb and Sr contents in fast-growing, sheet-like macroalgae are less influenced by the season, compared to their contents in coarsely-branched and thick-leathery macroalgae; therefore, sheet-like macroalgae may be more appropriate to be used in biomonitoring of coastal waters. The data presented could be utilized in the development of biomonitoring programmes for the protection of coastal environments. Copyright © 2014 Elsevier Ltd. All rights reserved.

Analysis of a renormalization group method and normal form theory for perturbed ordinary differential equations

Science.gov (United States)

DeVille, R. E. Lee; Harkin, Anthony; Holzer, Matt; Josić, Krešimir; Kaper, Tasso J.

2008-06-01

For singular perturbation problems, the renormalization group (RG) method of Chen, Goldenfeld, and Oono [Phys. Rev. E. 49 (1994) 4502-4511] has been shown to be an effective general approach for deriving reduced or amplitude equations that govern the long time dynamics of the system. It has been applied to a variety of problems traditionally analyzed using disparate methods, including the method of multiple scales, boundary layer theory, the WKBJ method, the Poincaré-Lindstedt method, the method of averaging, and others. In this article, we show how the RG method may be used to generate normal forms for large classes of ordinary differential equations. First, we apply the RG method to systems with autonomous perturbations, and we show that the reduced or amplitude equations generated by the RG method are equivalent to the classical Poincaré-Birkhoff normal forms for these systems up to and including terms of O(ɛ2), where ɛ is the perturbation parameter. This analysis establishes our approach and generalizes to higher order. Second, we apply the RG method to systems with nonautonomous perturbations, and we show that the reduced or amplitude equations so generated constitute time-asymptotic normal forms, which are based on KBM averages. Moreover, for both classes of problems, we show that the main coordinate changes are equivalent, up to translations between the spaces in which they are defined. In this manner, our results show that the RG method offers a new approach for deriving normal forms for nonautonomous systems, and it offers advantages since one can typically more readily identify resonant terms from naive perturbation expansions than from the nonautonomous vector fields themselves. Finally, we establish how well the solution to the RG equations approximates the solution of the original equations on time scales of O(1/ɛ).

Crystal structure of 1-{3-(4-methylphenyl-5-[(E-2-phenylethenyl]-4,5-dihydro-1H-pyrazol-1-yl}ethan-1-one

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Farook Adam

2015-12-01

Full Text Available The title compound, C20H20N2O, was studied as a part of our work on pyrazoline derivatives. It represents a trans-isomer. The central pyrazoline ring adopts an envelope conformation with the asymmetric C atom having the largest deviation of 0.107 (1 Å from the mean plane. It forms dihedral angles of 6.2 (1 and 86.4 (1° with the adjacent p-tolyl and styrene groups, respectively. In the crystal, C—H...O interactions link molecules into infinite chains along the c axis.

4-Methyl-2-oxo-2H-chromen-7-yl 4-methoxybenzenesulfonate

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Suman Sinha

2011-12-01

Full Text Available In the title compound, C17H14O6S, the 2H-chromene ring is essentially planar, with a maximum deviation of 0.016 (1 Å. The dihedral angle between the 2H-chromene and the benzene rings is 54.61 (5°. The C atom of the methoxy group is close to coplanar with its attached ring [deviation = 0.082 (2 Å]. In the crystal, molecules are connected via C—H...O hydrogen bonds, forming sheets lying parallel to the bc plane. Weak C—H...π interactions are also observed.

10a-Hydroxy-9-(4-methoxyphenyl-3,4,5,6,7,8a,9,10a-octahydro-1H-xanthene-1,8(2H-dione

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Hoong-Kun Fun

2012-08-01

Full Text Available In the title compound, C20H22O5, the tetrahydropyran, cyclohexene and cyclohexane rings of the xanthene ring system adopt half-chair, half-boat and chair conformations, respectively. The mean plane of the four roughly planar atoms of the tetrahydropyran ring (r.m.s. deviation = 0.111 Å forms a dihedral angle of 82.91 (4° with the methoxybenzene group. In the crystal, molecules are linked via O—H...O and C—H...O hydrogen bonds into sheets lying parallel to the ac plane. The crystal is further consolidated by weak C—H...π interactions.

1-{(Z-[2-Methoxy-5-(trifluoromethylanilino]methylidene}naphthalen-2(1H-one

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Hakan Kargılı

2013-02-01

Full Text Available The title compound, C19H14F3NO2, crystallizes in the keto–amine tautomeric form, with a strong intramolecular N—H...O hydrogen bond. The molecule is almost planar; the dihedral angle between the naphthalene ring system and the benzene ring is 4.60 (7°. In the crystal, molecules are linked into chains along the c axis by C—H...O hydrogen bonds. The F atoms of the trifluoromethyl group are disordered over two positions with refined site occupancies of 0.668 (9 and 0.332 (9.

1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl-3-(3-methoxyphenylprop-2-en-1-one

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Wan-Sin Loh

2010-01-01

Full Text Available In the title compound, C26H20ClNO2, the quinoline ring system is approximately planar with a maximum deviation of 0.028 (2 Å and forms a dihedral angle of 73.84 (5° with the phenyl ring. Two neighbouring molecules are arranged into a centrosymmetric dimer through a pair of intermolecular C—H...Cl interactions. A pair of intermolecular C—H...O hydrogen bonds link two methoxyphenyl groups into another centrosymmetric dimer, generating an R22(8 ring motif. The structure is further stabilized by C—H...π interactions.

(1S,1′S,2′R,4a'S,9a'S,9b'R-1′-Acetyloxy-2,4′-dioxo-2′,4′,4a',7′,8′,9′,9a',9b'-octahydro-1′H,2H-spiro[acenaphthylene-1,5′-pyrano[4,3-a]pyrrolizin]-2′-ylmethyl acetate

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S. Santhiya

2013-11-01

Full Text Available In the title compound C26H25NO7, the mean plane through the lactone-substituted ring of the pyrrolizidine moiety forms dihedral angles of 78.46 (6 and 58.28 (8° with the acenaphthylene moiety and the sugar based-lactone ring, respectively. The sum of the angles at the the N atom of the pyrrolizidine ring (335.0° is in accordance with sp3 hybridization. Some atoms of the acetate group are disordered and were refined using a split model [occupancy ratio 0.673 (10:0.327 (10].

Do fourth year pharmacy students use Facebook to form workplace-based learning peer groups during rotations?

Science.gov (United States)

Phillips, Jennifer; Gettig, Jacob; Goliak, Kristen; Allen, Sheila; Fjortoft, Nancy

2017-11-01

The objective of this study was to gain an understanding of whether pharmacy students are using Facebook ® to create formal or informal workplace-based peer groups to learn from each other and share information while completing their advanced pharmacy practice experiences (APPEs). Fourth-year pharmacy students from two colleges of pharmacy in the same geographical area were recruited by email to participate. Inclusion criteria were: completion of two or more APPEs, current assignment to an APPE rotation in the local area, and a Facebook ® profile. Two focus groups, of eight students each were conducted on each of the two colleges' campuses. An incentive to participate was provided. Thematic analysis was used to analyze responses. Students reported using Facebook ® to learn about rotation expectations, roles/responsibilities, and preceptors. However, frequency and depth of interactions varied among the participants. Most participants noted that they prefer more private methods of communication to learn about APPE experiences. Students found Facebook ® to be a good source of motivation and support during experiential learning. The use of social media sites like Facebook ® may help students form "virtual" workplace-based peer groups during APPEs. Pharmacy schools interested in providing support for formal workplace-based learning groups should consider using social media sites as one component of this program. Copyright © 2017 Elsevier Inc. All rights reserved.

Cooperation during cultural group formation promotes trust towards members of out-groups.

Science.gov (United States)

Pan, Xiaofei Sophia; Houser, Daniel

2013-07-07

People often cooperate with members of their own group, and discriminate against members of other groups. Previous research establishes that cultural groups can form endogenously, and that these groups demonstrate in-group favouritism. Given the presence of cultural groups, the previous literature argues that cultural evolution selects for groups that exhibit parochial altruism. The source of initial variation in these traits, however, remains uninformed. We show here that a group's economic production environment may substantially influence parochial tendencies, with groups formed around more cooperative production (CP) displaying less parochialism than groups formed around more independent production (IP) processes. Participants randomized into CP and IP production tasks formed cultural groups, and subsequently played hidden-action trust games with in-group and out-group trustees. We found CP to be associated with significantly greater sharing and exchanging behaviours than IP. In trust games, significant parochial altruism (in-group favouritism combined with out-group discrimination) was displayed by members of IP groups. By contrast, members of CP groups did not engage in either in-group favouritism or out-group discrimination. Further, we found the absence of out-group discrimination in CP to persist even following 'betrayal'. Finally, belief data suggest that members of CP are not more intrinsically generous than IP members, but rather more likely to believe that out-group trustees will positively reciprocate. Our results have important implications for anyone interested in building cooperative teams, and shed new light on connections between culture and cooperation.

Topological orbifold models and quantum cohomology rings

International Nuclear Information System (INIS)

Zaslow, E.

1993-01-01

We discuss the topological sigma model on an orbifold target space. We describe the moduli space of classical minima for computing correlation functions involving twisted operators, and show, through a detailed computation of an orbifold of CP 1 by the dihedral group D 4 , how to compute the complete ring of observables. Through this procedure, we compute all the rings from dihedral CP 1 orbifolds. We then consider CP 2 /D 4 , and show how the techniques of topological-anti-topological fusion might be used to compute twist field correlation functions for nonabelian orbifolds. (orig.)

(1E,2E-1,2-Bis(2,2-diphenylhydrazin-1-ylideneethane

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Angel Mendoza

2010-09-01

Full Text Available In the crystal structure of the title compound, C26H22N4, the molecule is located on an inversion centre and shows an E configuration with respect to each C=N bond. The dihedral angle between the phenyl rings in the diphenylhydrazone group is 83.69 (11°. These two rings make dihedral angles of 30.53 (15 and 84.53 (16° with the central N—N=C—C=N—N dihydrazonoethane plane. Intermolecular C—H...π interactions are observed.

3-Methylpyridinium 4-nitrobenzoate–4-nitrobenzoic acid (1/1

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P. Sivakumar

2016-06-01

Full Text Available In the title compound, C6H8N+·C7H4NO4−·C7H5NO4, the cation is protonated at its pyridine N atom and makes a dihedral angle of 74.14 (12° with the benzene ring of the anion. The benzene ring of the neutral molecule and the pyridine ring are inclined at an angle of 79.20 (12°. The two benzene rings form a dihedral angle of 6.00 (12° with each other. In the crystal, N—H...O, O—H...O and C—H...O hydrogen bonds link the cations, anions and neutral molecules to form layers parallel to the ac plane, which enlose R44(18 ring motifs. The layers are linked by further C—H...O hydrogen bonds and C—H...π interactions, forming a three-dimensional supramolecular architecture.

Normal forms of invariant vector fields under a finite group action

International Nuclear Information System (INIS)

Sanchez Bringas, F.

1992-07-01

Let Γ be a finite subgroup of GL(n,C). This subgroup acts on the space of germs of holomorphic vector fields vanishing at the origin in C n . We prove a theorem of invariant conjugation to a normal form and linearization for the subspace of invariant elements and we give a description of these normal forms in dimension n=2. (author)

Temporal characteristics of polarization holographic gratings formed in a photosensitive polymeric film containing N-benzylideneaniline derivative side groups

Science.gov (United States)

Sasaki, Tomoyuki; Shoho, Takashi; Noda, Kohei; Kawatsuki, Nobuhiro; Ono, Hiroshi

2014-04-01

A polarization holographic grating was recorded in a transparent thin film formed from polymethacrylate with N-benzylideneaniline (NBA) derivative side groups. We measured the real time diffraction properties. The data were analyzed based on a theoretical model that accounted for the distribution of optical anisotropy caused by molecular reorientation as well as for surface relief (SR) deformation caused by molecular motion. Optical anisotropy rapidly increased and then slowly decreased, with increasing recording time. This phenomenon was described based on photoisomerization and photocleavage reactions of the NBA side groups. SR deformation was also induced in the film by polarization holographic recording, without any subsequent processes. The photoinduced optical anisotropy and SR deformation were retained after the recording was turned off.

Temporal characteristics of polarization holographic gratings formed in a photosensitive polymeric film containing N-benzylideneaniline derivative side groups

Energy Technology Data Exchange (ETDEWEB)

Sasaki, Tomoyuki, E-mail: sasaki-tomoy@vos.nagaokaut.ac.jp; Shoho, Takashi; Noda, Kohei; Ono, Hiroshi [Department of Electrical Engineering, Nagaoka University of Technology, 1603-1 Kamitomioka, Nagaoka, Niigata 940-2188 (Japan); Kawatsuki, Nobuhiro [Department of Materials Science and Chemistry, Graduate School of Engineering, University of Hyogo, 2167 Shosha, Himeji, Hyogo 671-2280 (Japan)

2014-04-21

A polarization holographic grating was recorded in a transparent thin film formed from polymethacrylate with N-benzylideneaniline (NBA) derivative side groups. We measured the real time diffraction properties. The data were analyzed based on a theoretical model that accounted for the distribution of optical anisotropy caused by molecular reorientation as well as for surface relief (SR) deformation caused by molecular motion. Optical anisotropy rapidly increased and then slowly decreased, with increasing recording time. This phenomenon was described based on photoisomerization and photocleavage reactions of the NBA side groups. SR deformation was also induced in the film by polarization holographic recording, without any subsequent processes. The photoinduced optical anisotropy and SR deformation were retained after the recording was turned off.

Bis{μ-4,4′-dimethoxy-2,2′-[propane-1,2-diylbis(nitrilomethylidyne]diphenolato}bis({4,4′-dimethoxy-2,2′-[propane-1,2-diylbis(nitrilomethylidyne]diphenol}manganese(III bis(hexafluoridophosphate

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Mohammad Hossein Habibi

2009-08-01

Full Text Available In the title complex, [Mn2(C19H20N2O42(C19H22N2O42](PF62, the MnIII ion is coordinated by two O [Mn—O = 1.855 (2 and 1.887 (2 Å] and two N [Mn—N = 1.982 (3 and 1.977 (3 Å] atoms from the tetradentate Schiff base ligand and a coordinated axial ligand [Mn—O = 2.129 (2 Å]. The centrosymmetric dimer contains two Jahn–Teller-distorted MnIII ions, each in a nearly octahedral geometry, connected through two phenolate bridges from two ligands. There are two stereogenic centers. The methyl group and the H atom attached to the middle propane C atom are disordered over two positions with occupancy factors in the ratio 0.58:0.42. The crystal is therefore a mixture of two diasteroisomers, viz. RS/SR and RR/SS. In the axial ligand, the two benzene rings form a dihedral angle of 56.97 (5° and the dihedral angle between the two MnNC3O chelate rings is 2.98 (12°

2-Amino-4-methoxy-6-methylpyrimidinium hydrogen phthalate

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Ramalingam Sangeetha

2016-05-01

Full Text Available In the hydrogen phthalate anion of the title molecular salt, C6H10N3O+·C8H5O4−, the dihedral angles formed by the benzene ring and the mean planes of the –COOH and –COO− groups are 16.1 (3 and 19.8 (3°, respectively. There is an intramolecular O—H...O hydrogen bond in the anion generating an S(7 ring motif. In the crystal, the protonated N atom of the pyrimidinium ring and the 2-amino group of the cation are hydrogen bonded to the carboxylate O atoms of the anion via a pair of N—H...O hydrogen bonds, forming an R22(8 ring motif. The ion pairs are further connected via N—H...O and C—H...O hydrogen bonds, forming ribbons parallel to the [01-1] direction. The ribbons are linked by off-set π–π stacking interactions [intercentroid distances = 3.8279 (16 and 3.6074 (15 Å], forming a three-dimensional structure.

Crystal structure of diaquabis(N,N-diethylnicotinamide-κN1bis(2,4,6-trimethylbenzoato-κO1cobalt(II

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Gülçin Şefiye Aşkın

2016-04-01

Full Text Available The centrosymmetric molecule in the monomeric title cobalt complex, [Co(C10H11O22(C10H14N2O2(H2O2], contains two water molecules, two 2,4,6-trimethylbenzoate (TMB ligands and two diethylnicotinamide (DENA ligands. All ligands coordinate to the CoII atom in a monodentate fashion. The four O atoms around the CoII atom form a slightly distorted square-planar arrangement, with the distorted octahedral coordination sphere completed by two pyridine N atoms of the DENA ligands. The dihedral angle between the planar carboxylate group and the adjacent benzene ring is 84.2 (4°, while the benzene and pyridine rings are oriented at a dihedral angle of 38.87 (10°. The water molecules exhibit both intramolecular (to the non-coordinating carboxylate O atom and intermolecular (to the amide carbonyl O atom O—H...O hydrogen bonds. The latter lead to the formation of layers parallel to (100, enclosing R44(32 ring motifs. These layers are further linked via weak C—H...O hydrogen bonds, resulting in a three-dimensional network. One of the two ethyl groups of the DENA ligand is disordered over two sets of sites with an occupancy ratio of 0.490 (13:0.510 (13.

Crystal structure of (E-1-(4′-methoxy-[1,1′-biphenyl]-4-yl-3-(3-nitrophenylprop-2-en-1-one

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T. Vidhyasagar

2015-01-01

Full Text Available The title compound, C22H17NO4, crystallizes with two independent molecules (A and B in the asymmetric unit. Each molecule exists as an E isomer with C—C=C—C torsion angles of −175.69 (17 and −178.41 (17° in A and B, respectively. In molecule A, the planes of the terminal benzene rings are twisted by an angle of 26.67 (10°, while the biphenyl unit is non-planar, the dihedral angle between the rings being 30.81 (10°. The dihedral angle between the nitrophenyl ring and the inner phenyl ring is 6.50 (9°. The corresponding values in molecule B are 60.61 (9, 31.07 (8 and 31.05 (9°. In the crystal, molecules are arranged in a head-to-head manner, with the 3-nitrophenyl groups nearly parallel to one another. The A and B molecules are linked to one another via C—H...O hydrogen bonds, forming chains lying parallel to (-320 and enclosing R22(10 and R22(12 ring motifs. The methoxy group in both molecules is positionally disordered with a refined occupancy ratio of 0.979 (4:0.021 (4 for molecule A and 0.55 (4:0.45 (4 for molecule B.

Multicultural group work

DEFF Research Database (Denmark)

Hansen, Annette Skovsted

2014-01-01

Motivation for the activity I use this strategy for forming groups to ensure diverse/multicultural groups that combine a variety of different strengths and resources based on student's academic, disciplinary, linguistic, national, personal and work backgrounds.......Motivation for the activity I use this strategy for forming groups to ensure diverse/multicultural groups that combine a variety of different strengths and resources based on student's academic, disciplinary, linguistic, national, personal and work backgrounds....

{1-[(3,5-Dimethyl-4H-1,2,4-triazol-4-ylimino]ethyl}ferrocene

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Mao-Ping Song

2008-10-01

Full Text Available In the title compound, [Fe(C5H5(C11H13N4], the triazolyl and Cp ring form a dihedral angle of 76.6 (3°. In the crystal structure, there are both intra- and intermolecular C—H...π interactions, forming a one-dimensional chain structure along [010].

2-Ethoxy-4-(4-methylphenyl-6-phenylpyridine-3-carbonitrile

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Shaaban K. Mohamed

2012-08-01

Full Text Available The title compound, C21H18N2O, crystallized with two independent molecules (A and B in the asymmetric unit. In molecule A, the central pyridine ring forms dihedral angles of 14.55 (13 and 39.14 (12° with the terminal phenyl and benzene rings, respectively. The latter rings make a dihedral angle of 33.06 (13° with each other. The corresponding values for molecule B are 26.86 (13, 41.82 (12 and 38.99 (13°, respectively. In the crystal, the B molecules are linked via a pair of weak C—H...N hydrogen bonds, forming inversion dimers. In addition, C—H...π interactions and π–π [centroid–centroid distances = 3.5056 (16 and 3.8569 (17 Å] stacking interactions are observed.

1,3,5-Tri-p-tolylpentane-1,5-diol

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A. Thiruvalluvar

2014-02-01

Full Text Available In the title compound, C26H30O2, the central benzene ring forms dihedral angles of 14.85 (15 and 28.17 (14° with the terminal benzene rings. The dihedral angle between the terminal benzene rings is 32.14 (13°. The crystal packing exhibits two strong intermolecular O—H...O hydrogen bonds, forming directed four-membered co-operative rings. A region of disordered electron density, most probably disordered ethyl acetate solvent molecules, occupying voids of ca 519 Å3 for an electron count of 59, was treated using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155]. Their formula mass and unit-cell characteristics were not taken into account during refinement. The structure was refined as an inversion twin [absolute structure parameter = −0.3 (4].

Thermal degradation kinetics and solid state, temperature ...

Indian Academy of Sciences (India)

WINTEC

proceeds due to the oxidation of sulphur atom in the ring to sulphoxide, for the .... grain boundaries etc. Electrical properties ... The spatial orientation in phenothiazine ... atom points outside with respect to the dihedral angle. The two forms are ...

Flavored model building

Energy Technology Data Exchange (ETDEWEB)

Hagedorn, C.

2008-01-15

In this thesis we discuss possibilities to solve the family replication problem and to understand the observed strong hierarchy among the fermion masses and the diverse mixing pattern of quarks and leptons. We show that non-abelian discrete symmetries which act non-trivially in generation space can serve as profound explanation. We present three low energy models with the permutation symmetry S{sub 4}, the dihedral group D{sub 5} and the double-valued group T' as flavor symmetry. The T' model turns out to be very predictive, since it explains tri-bimaximal mixing in the lepton sector and, moreover, leads to two non-trivial relations in the quark sector, {radical}((m{sub d})/(m{sub s}))= vertical stroke V{sub us} vertical stroke and {radical}((m{sub d})/(m{sub s}))= vertical stroke (V{sub td})/(V{sub ts}) vertical stroke. The main message of the T' model is the observation that the diverse pattern in the quark and lepton mixings can be well-understood, if the flavor symmetry is not broken in an arbitrary way, but only to residual (non-trivial) subgroups. Apart from leading to deeper insights into the origin of the fermion mixings this idea enables us to perform systematic studies of large classes of discrete groups. This we show in our study of dihedral symmetries D{sub n} and D'{sub n}. As a result we find only five distinct (Dirac) mass matrix structures arising from a dihedral group, if we additionally require partial unification of either left-handed or left-handed conjugate fermions and the determinant of the mass matrix to be non-vanishing. Furthermore, we reveal the ability of dihedral groups to predict the Cabibbo angle {theta}{sub C}, i.e. vertical stroke V{sub us(cd)} vertical stroke = cos((3{pi})/(7)), as well as maximal atmospheric mixing, {theta}{sub 23}=({pi})/(4), and vanishing {theta}{sub 13} in the lepton sector. (orig.)

2,2′-Dihydroxybiphenyl-3,3′-dicarbaldehyde dioxime

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Ekaterina Golovnia

2009-08-01

Full Text Available The molecule of the title compound, C14H12N2O4, lies across a crystallographic inversion centre situated at the mid-point of the C—C intra-annular bond. The molecule is not planar, the dihedral angle between the aromatic rings being 50.1 (1°. The oxime group is in an E position with respect to the –OH group and forms an intramolecular O—H...N hydrogen bond. In the crystal structure, intermolecular O—H...O hydrogen bonds link molecules into chains propagating along [001]. The crystal structure is further stabilized by intermolecular stacking interactions between the rings [centroid-to-centroid distance = 3.93 (1 Å], resulting in layers parallel to the bc plane.

(2E-3-(6-Chloro-2-methoxyquinolin-3-yl-1-(2-methyl-4-phenylquinolin-3-ylprop-2-en-1-one acetone monosolvate

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Edward R. T. Tiekink

2013-08-01

Full Text Available In the title solvate, C29H21ClN2O2·C3H6O, a prop-2-en-1-one bridge links two quinolinyl residues; the latter are almost perpendicular [dihedral angle = 78.27 (6°]. The dihedral angle between the quinonyl ring system and its pendant phenyl group is 59.78 (8°. A small twist in the bridging prop-2-en-1-one group is noted [O=C—C=C torsion angle = −10.6 (3°]. In the crystal, a three-dimensional architecture arises as a result of C—H...O and π–π stacking [centroid–centroid distances = 3.5504 (12–3.6623 (12 Å].

(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.

Effects of Surface Charge and Functional Groups on the Adsorption and Binding Forms of Cu and Cd on Roots of indica and japonica Rice Cultivars

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Zhao-Dong Liu

2017-08-01

Full Text Available This work was designed to understand the mechanisms of adsorption of copper (Cu and cadmium (Cd on roots of indica and japonica varieties of rice. Six varieties each of indica and japonica rice were grown in hydroponics and the chemical properties of the root surface were analyzed, including surface charges and functional groups (-COO- groups as measured by the streaming potential and attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR. Binding forms of heavy metals adsorbed on rice roots were identified using sequential extraction methods. In rice roots exposed to Cu and Cd solutions, Cu existed mainly in both exchangeable and complexed forms, whereas Cd existed mainly in the exchangeable form. The amounts of exchangeable Cu and Cd and total adsorbed metal cations on the roots of indica varieties were significantly greater than those on the roots of japonica varieties, and the higher negative charges and the larger number of functional groups on the roots of indica varieties were responsible for their higher adsorption capacity and greater binding strength for Cu and Cd. Surface charge and functional groups on roots play an important role in the adsorption of Cu and Cd on the rice roots.

Crystal structure of 3-benzamido-1-(4-nitrobenzylquinolinium trifluoromethanesulfonate

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Mariana Nicolas-Gomez

2016-05-01

Full Text Available In the title compound, C23H18N3O3+·CF3SO3−, the asymmetric unit contains two crystallographically independent organic cations with similar conformations. Each cation shows a moderate distortion between the planes of the amide groups and the quinolinium rings with dihedral angles of 14.90 (2 and 31.66 (2°. The quinolinium and phenyl rings are slightly twisted with respect to each other at dihedral angles of 6.99 (4 and 8.54 (4°. The trifluoromethanesulfonate anions are linked to the organic cations via N—H...O hydrogen-bonding interactions involving the NH amide groups. In the crystal, the organic cations are linked by weak C—H...O(nitro group interactions into supramolecular chains propagating along the b-axis direction.

Overgroups of root groups in classical groups

CERN Document Server

Aschbacher, Michael

2016-01-01

The author extends results of McLaughlin and Kantor on overgroups of long root subgroups and long root elements in finite classical groups. In particular he determines the maximal subgroups of this form. He also determines the maximal overgroups of short root subgroups in finite classical groups and the maximal overgroups in finite orthogonal groups of c-root subgroups.

65 Nigerian Journal of Chemical Research Vol.12, 2007 ...

African Journals Online (AJOL)

HP USER

Comparison of Experimental and Theoretical study of Solvent effect on Interfacial head group ... Department of Biochemistry, Mashhad Islamic Azad university of Medical science, Mashhad. ..... atoms were involved in critical dihedral angles,.

2-Methyl-3-(2-methylphenyl-4-oxo-3,4-dihydroquinazolin-8-yl 4-bromobenzene-1-sulfonate

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Edward R. T. Tiekink

2012-03-01

Full Text Available The title molecule, C22H17BrN2O4S, has a twisted U shape, the dihedral angle between the quinazolin-4-one and bromobenzene ring systems being 46.25 (8°. In order to avoid steric clashes with adjacent substituents on the quinazolin-4-one ring, the N-bound tolyl group occupies an orthogonal position [dihedral angle = 89.59 (8°]. In the crystal, molecules are connected into a three-dimensional architecture by C—H...O interactions, with the ketone O atom accepting two such bonds and a sulfonate O atom one.

The crystal structure of 2-[5-(dimethylaminonaphthalene-1-sulfonamido]phenyl 5-(dimethylaminonaphthalene-1-sulfonate

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Kittipong Chainok

2015-10-01

Full Text Available The complete molecule of the title compound, C30H29N3O5S2, is generated by a crystallographic twofold axis: the O atom and NH group attached to the central benzene ring are statistically disordered. The dihedral angle between the naphthalene ring system and the central benzene ring is 52.99 (6°, while the pendant naphthalene ring systems subtend a dihedral angle of 68.17 (4°. An intramolecular C—H...O hydrogen bond closes an S(6 ring. In the crystal, the molecules are linked by weak C—H...O hydrogen bonds.

2-((1E-1-{2-[(2Z-3,4-Diphenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethylpyridin-1-ium bromide monohydrate

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Mehmet Akkurt

2014-04-01

Full Text Available In the title compound, C22H19N4S+·Br−·H2O, the dihedral angles between the phenyl groups and the mean plane of the thiazolylidene ring are 34.69 (13 and 64.27 (13°, respectively, while that between the thiazolylidene and pyridinium rings is 14.73 (13°. In the crystal, zigzag chains of alternating bromide ions and water molecules associate through O—H...Br interactions run in channels approximately parallel to the b axis. These chains help form parallel chains of cations through N—H...O, C—H...N and C—H...Br hydrogen bonds.

(3R,5S,7R,8R,9S,10S,12S,13R,14S-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxypentan-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triyl triacetate

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T. Kavitha

2017-03-01

Full Text Available In the title compound, C33H48O8, four terminal H atoms of cholic acid are replaced by three acetyl and one terminal alkyne group. All the acetyl residues are twisted with respect to the rings (A, B and C to which they are attached. The cyclopentane ring D adopts an envelope conformation with the methyl-substituted C atom as the flap. Rings A, B and C have chair conformations. The dihedral angle between the mean planes of rings C and D is 4.70 (11°. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a three-dimensional structure.

Crystal structure of 1-isopropyl-4,7-dimethyl-3-nitronaphthalene

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Ahmed Benharref

2015-09-01

Full Text Available The title compound, C15H17NO2, was synthesized from a mixture of α-himachalene (2-methylene-6,6,9-trimethylbicyclo[5.4.01,7]undec-8-ene and β-himachalene (2,6,6,9-tetramethylbicyclo[5.4.01,7]undeca-1,8-diene, which were isolated from an oil of the Atlas cedar (Cedrus Atlantica. The naphthalene ring system makes dihedral angles of 68.6 (2 and 44.3 (2°, respectively, with its attached isopropyl C/C/C plane and the nitro group. In the crystal, molecules held together by a C—H...O interaction, forming a chain along [-101].

Crystal structure of 3-methyl-2,6-bis(4-methyl-1,3-thiazol-5-ylpiperidin-4-one

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A. Manimaran

2014-09-01

Full Text Available In the title compound, C14H17N3OS2, the central piperidinone ring adopts a chair conformation and the thiazole rings are inclined to its mean plane by 80.16 (12 and 67.15 (12°. The O atom and methyl group C atom deviate significantly from the mean plane of the central piperidinone ring, by 0.8138 (2 and 0.3175 (2 Å, respectively. The dihedral angle between the thiazole rings is 51.88 (13°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming zigzag C(10 chains running parallel to [001].

Ethyl 1-oxo-1,2,3,4-tetrahydro-9H-carbazole-3-carboxylate

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Tuncer Hökelek

2009-07-01

Full Text Available The title compound, C15H15NO3, contains a carbazole skeleton with an ethoxycarbonyl group at the 3 position. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 1.95 (8°. The cyclohexenone ring has an envelope conformation. In the crystal structure, pairs of strong N—H...O hydrogen bonds link the molecules into centrosymmetric dimers with R22(10 ring motifs. π–π contacts between parallel pyrrole rings [centroid–centroid distance = 3.776 (2 Å] may further stabilize the structure. A weak C—H...π interaction is also observed.

Theoretical methodical aspects of forming skills of swimming among the different groups of population in the process of physical education and sport taking into account gender differences

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Hanchar А.І.

2012-03-01

Full Text Available Research purpose: to expose theoretical and practical bases of effective methods of forming of skills of swimming at the different groups of population taking into account the gender differences of student in the process of physical education and sport. The dominant aspects of forming skills of swimming for different age-dependent groups are set. The negative phenomena of organizational character, which does not allow in good time and reliably to form for a man vitally important skills of safe movement on water, are selected. 5 basic aspects of forming of skills are recommended swimming which characterize high-quality realization of educational in detail, professionally-applied, health-improvement-hygienical, medical prophylactic and sporting-pedagogical influences of facilities of swimming on a population.

The ability to form full-length intron RNA circles is a general property of nuclear group I introns

DEFF Research Database (Denmark)

Nielsen, Henrik; Fiskaa, Tonje; Birgisdottir, Asa Birna

2003-01-01

at the expense of the host. The circularization pathway has distinct structural requirements that differ from those of splicing and appears to be specifically suppressed in vivo. The ability to form full-length circles is found in all types of nuclear group I introns, including those from the Tetrahymena...... ribosomal DNA. The biological function of the full-length circles is not known, but the fact that the circles contain the entire genetic information of the intron suggests a role in intron mobility....

A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. II. Backbone-local potentials of coarse-grained O 1 →4 -bonded polyglucose chains

Science.gov (United States)

Lubecka, Emilia A.; Liwo, Adam

2017-09-01

Based on the theory of the construction of coarse-grained force fields for polymer chains described in our recent work [A. K. Sieradzan et al., J. Chem. Phys. 146, 124106 (2017)], in this work effective coarse-grained potentials, to be used in the SUGRES-1P model of polysaccharides that is being developed in our laboratory, have been determined for the O ⋯O ⋯O virtual-bond angles (θ ) and for the dihedral angles for rotation about the O ⋯O virtual bonds (γ ) of 1 → 4 -linked glucosyl polysaccharides, for all possible combinations of [α ,β ]-[d,l]-glucose. The potentials of mean force corresponding to the virtual-bond angles and the virtual-bond dihedral angles were calculated from the free-energy surfaces of [α ,β ]-[d,l]-glucose pairs, determined by umbrella-sampling molecular-dynamics simulations with the AMBER12 force field, or combinations of the surfaces of two pairs sharing the overlapping residue, respectively, by integrating the respective Boltzmann factor over the dihedral angles λ for the rotation of the sugar units about the O ⋯O virtual bonds. Analytical expressions were subsequently fitted to the potentials of mean force. The virtual-bond-torsional potentials depend on both virtual-bond-dihedral angles and virtual-bond angles. The virtual-bond-angle potentials contain a single minimum at about θ =14 0° for all pairs except β -d-[α ,β ] -l-glucose, where the global minimum is shifted to θ =150° and a secondary minimum appears at θ =90°. The torsional potentials favor small negative γ angles for the α -d-glucose and extended negative angles γ for the β -d-glucose chains, as observed in the experimental structures of starch and cellulose, respectively. It was also demonstrated that the approximate expression derived based on Kubo's cluster-cumulant theory, whose coefficients depend on the identity of the disugar units comprising a trisugar unit that defines a torsional potential, fits simultaneously all

Bis(1-benzyl-1H-benzimidazole-κN3dichloridozinc

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Rachid Bouhfid

2014-03-01

Full Text Available In the title compound, [ZnCl2(C14H12N22], the ZnII atom exhibits a distorted tetrahedral coordination geometry involving two chloride anions and two N-atom donors from 1-benzyl-1H-benzimidazole ligands. In both ligands, the benzyl and benzimidazole rings are nearly perpendicular [dihedral angles = 81.7 (2 and 81.5 (2°]. The two benzimidazole systems are essentially planar [maximum deviations = 0.015 (3 and 0.020 (2 Å] and form a dihedral angle of 78.09 (8°. In the crystal, centrosymmetrically related molecules are linked by pairs of C—H...Cl hydrogen bonds into chains parallel to the a axis.

Crystal structure of ethyl (4R-2-amino-7-hydroxy-4-phenyl-4H-chromene-3-carboxylate

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Joel T. Mague

2015-07-01

Full Text Available In the title compound, C18H17NO4, the dihedral angle between the phenyl ring and the fused six-membered ring is 77.65 (4°. The conformation of the molecule is determined in part by an intramolecular N—H...O hydrogen bond between the amino H atom and the carbonyl O atom, forming an S(6 motif. In the crystal, molecules are linked into N—H...O hydrogen-bonded inversion dimers which are then connected into chains along [001], forming a two-dimensional network parallel to (100 via O—H...O hydrogen bonds. C—H...O interactions further contribute to the crystal stability. The ethyl group is disordered over two sets of sites in a 0.801 (5:0.199 (5 ratio.

Ethyl 2-(3,4-dimethyl-5,5-dioxo-1H,4H-benzo[e]pyrazolo[4,3-c][1,2]thiazin-1-ylacetate

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Sana Aslam

2012-10-01

Full Text Available In the title molecule, C15H17N3O4S, the heterocyclic thiazine ring adopts a twist-boat conformation, which differs from that in related compounds, with adjacent S and C atoms displaced by 0.981 (4 and 0.413 (5 Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean plane of the benzene ring makes a dihedral angle of 23.43 (14° with the mean plane of the pyrazole ring. In the crystal, molecules are connected by weak C—H...O hydrogen bonds to form a three-dimensional network. The H atoms of the methyl group attached to the pyrazole ring were refined over six sites with equal occupancies.

6a-Nitro-6-(2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl-6a,6b,7,8,9,11a-hexahydro-6H-spiro[chromeno[3,4-a]pyrrolizine-11,11′-indeno[1,2-b]quinoxaline

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T. Anuradha

2014-01-01

Full Text Available In the title compound, C39H38N4O8, the quinoxaline and indene subunits are essentially planar, with maximum deviations of 0.071 (2 and 0.009 (2 Å, respectively. The indenoquinoxaline system forms a dihedral angle of 72.81 (3° with the chromenopyrrolizine system. The two dioxolane rings, as well as the pyran ring of the chromeno group and the terminal pyrrolizine, each adopt an envelope conformation with O and C as flap atoms. The central pyrrolizine ring adopts a twisted conformation. Intramolecular C—H...O and C—H...N hydrogen bonds occur. The crystal structure exhibits C—H...O hydrogen bonds, and is further stablized by C—H...π interactions, forming a two-dimensional network along the bc plane.

6-(Hex-5-enyloxynaphthalene-2-carboxylic acid

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Md. Lutfor Rahman

2014-06-01

Full Text Available The asymmetric unit of the title compound, C17H18O3, comprises three independent molecules with similar geometries. In each molecule, the carbonyl group is twisted away from the napthalene ring system, making dihedral angles of 1.0 (2, 1.05 (19° and 1.5 (2°. The butene group in all three molecules are disordered over two sets of sites, with a refined occupancy ratio of 0.664 (6:0.336 (6. In the crystal, molecules are oriented with respect to their carbonyl groups, forming head-to-head dimers via O—H...O hydrogen bonds. Adjacent dimers are further interconnected by C—H...O hydrogen bonds into chains along the a-axis direction. The crystal structure is further stabilized by weak C—H...π interactions.

Quantum chemical calculations in the structural analysis of phloretin

Science.gov (United States)

Gómez-Zavaglia, Andrea

2009-07-01

In this work, a conformational search on the molecule of phloretin [2',4',6'-Trihydroxy-3-(4-hydroxyphenyl)-propiophenone] has been performed. The molecule of phloretin has eight dihedral angles, four of them taking part in the carbon backbone and the other four, related with the orientation of the hydroxyl groups. A systematic search involving a random variation of the dihedral angles has been used to generate input structures for the quantum chemical calculations. Calculations at the DFT(B3LYP)/6-311++G(d,p) level of theory permitted the identification of 58 local minima belonging to the C 1 symmetry point group. The molecular structures of the conformers have been analyzed using hierarchical cluster analysis. This method allowed us to group conformers according to their similarities, and thus, to correlate the conformers' stability with structural parameters. The dendrogram obtained from the hierarchical cluster analysis depicted two main clusters. Cluster I included all the conformers with relative energies lower than 25 kJ mol -1 and cluster II, the remaining conformers. The possibility of forming intramolecular hydrogen bonds resulted the main factor contributing for the stability. Accordingly, all conformers depicting intramolecular H-bonds belong to cluster I. These conformations are clearly favored when the carbon backbone is as planar as possible. The values of the νC dbnd O and νOH vibrational modes were compared among all the conformers of phloretin. The redshifts associated with intramolecular H-bonds were correlated with the H-bonds distances and energies.

1,3-Bis(4-tert-butylphenyl-4-nitrobutan-1-one

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Dong-Yin Ren

2011-06-01

Full Text Available In the crystal structure of the title compound, C24H31NO3, molecules are connected via C—H...O intermolecular hydrogen bonds, forming dimers. The benzene rings are oriented at a dihedral angle of 29.8 (1°.

Automorphic Forms and Mock Modular Forms in String Theory

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Nazaroglu, Caner

We study a variety of modular invariant objects in relation to string theory. First, we focus on Jacobi forms over generic rank lattices and Siegel forms that appear in N = 2, D = 4 compactifications of heterotic string with Wilson lines. Constraints from low energy spectrum and modularity are employed to deduce the relevant supersymmetric partition functions entirely. This procedure is applied on models that lead to Jacobi forms of index 3, 4, 5 as well as Jacobi forms over root lattices A2 and A3. These computations are then checked against an explicit orbifold model which can be Higgsed to the models under question. Models with a single Wilson line are then studied in detail with their relation to paramodular group Gammam as T-duality group made explicit. These results on the heterotic string side are then turned into predictions for geometric invariants using TypeII - Heterotic duality. Secondly, we study theta functions for indenite signature lattices of generic signature. Building on results in literature for signature (n-1,1) and (n-2,2) lattices, we work out the properties of generalized error functions which we call r-tuple error functions. We then use these functions to build such indenite theta functions and describe their modular completions.

4-Fluoro-N-methyl-N-(1,2,3,4-tetrahydrocarbazol-3-ylbenzenesulfonamide

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Kaspar Gothardt Rasmussen

2009-04-01

Full Text Available In the title compound, C19H19FN2O2S, the hydrogenated six-membered ring of the carbazole unit adopts a half-chair conformation and the plane of the fluorophenyl ring forms a dihedral angle of 41.5 (1° with respect to the carbazole mean plane. The crystal structure is segregated into layers containing the carbazole units and fluorophenyl rings in alternate (200 planes. The carbazole units form centrosymmetric face-to-face interactions [interplanar separation = 4.06 (1 Å] and edge-to-face interactions in which the N—H group is directed towards an adjacent carbazole face, with a shortest H...C contact of 2.53 Å. The fluorophenyl rings form face-to-face contacts with an approximate interplanar separation of 3.75 Å and a centroid–centroid distance of 4.73 (1 Å.

Crystal structures of 4-methoxy-N-(4-methylphenylbenzenesulfonamide and N-(4-fluorophenyl-4-methoxybenzenesulfonamide

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Vinola Z. Rodrigues

2015-11-01

Full Text Available Crystal structures of two N-(arylarylsulfonamides, namely, 4-methoxy-N-(4-methylphenylbenzenesulfonamide, C14H15NO3S, (I, and N-(4-fluorophenyl-4-methoxybenzenesulfonamide, C13H12FNO3S, (II, were determined and analyzed. In (I, the benzenesulfonamide ring is disordered over two orientations, in a 0.516 (7:0.484 (7 ratio, which are inclined to each other at 28.0 (1°. In (I, the major component of the sulfonyl benzene ring and the aniline ring form a dihedral angle of 63.36 (19°, while in (II, the planes of the two benzene rings form a dihedral angle of 44.26 (13°. In the crystal structure of (I, N—H...O hydrogen bonds form infinite C(4 chains extended in [010], and intermolecular C—H...πaryl interactions link these chains into layers parallel to the ab plane. The crystal structure of (II features N—H...O hydrogen bonds forming infinite one dimensional C(4 chains along [001]. Further, a pair of C—H...O intermolecular interactions consolidate the crystal packing of (II into a three-dimensional supramolecular architecture.

4-Anilino-3-nitrobenzonitrile

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Changhua Ge

2010-12-01

Full Text Available In the title compound, C13H9N3O2, the aromatic rings are twisted with respect to each other, making a dihedral angle of 49.41 (9°. The nitro group and the nitrile group are nearly in the plane of the benzonitrile ring, the largest deviation from the plane being 0.123 (1 Å. There is an intramolecular N—H...O hydrogen bond forming an S(6 ring. Weak intermolecular C—H...O hydrogen bonds link the molecules into a chain parallel to the c axis. Futhermore, slipped π–π interactions between symmetry-related phenyl rings [centroid–centroid distance 3.808 (1 Å, interplanar distance 3.544 (8 Å with an offset of 21.5°] stabilize the structure.

Crystal structure of trans-diaquabis(4-cyanobenzoato-κObis(N,N-diethylnicotinamide-κNcadmium

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Nurcan Akduran

2016-12-01

Full Text Available The mononuclear title cadmium complex, [Cd(C10H14N2O2(C8H4NO22(H2O2], is centrosymmetric and contains two water molecules, two 4-cyanobenzoate (CB ligands and two diethylnicotinamide (DENA ligands. All the ligands are coordinated to the CdII atom in a monodentate mode. The four nearest O atoms around the CdII atom form a slightly distorted square-planar arrangement, with the distorted octahedral coordination sphere being completed by the two pyridine N atoms of the DENA ligands at distances of 2.3336 (13 Å. The dihedral angle between the carboxylate group and the adjacent benzene ring is 8.75 (16°, while the benzene and pyridine rings are oriented at a dihedral angle of 57.83 (5°. The water molecules exhibit both intramolecular [to the non-coordinating carboxylate O atom, enclosing an S(6 hydrogen-bonding motif, where O...O = 2.670 (2 Å] and intermolecular [to the amide carbonyl O atom, enclosing an R22(16 ring motif, where O...O = 2.781 (2 Å] O—H...O hydrogen bonds. The latter lead to the formation of supramolecular chains propagating along [110].

Magnetoelectrochemistry of 4,4'-bis(dimethylamino)biphenyl and 4,4'-dinitrobiphenyl azacrown macrocyclic lactams

Energy Technology Data Exchange (ETDEWEB)

Domenech, Antonio [Departament de Quimica Analitica, Universitat de Valencia, Dr. Moliner 50, 46100 Burjassot, Valencia (Spain); Costero, Ana Maria; Banuls, Maria Jose; Aurell, Maria Jose [Departament de Quimica Organica, Universitat de Valencia, Dr. Moliner 50, 46100 Burjassot, Valencia (Spain)

2005-07-25

The voltammetric behaviour at carbon fibre microelectrodes under the application of static magnetic fields of two series of macrolactams containing in their structure 4,4'-bis(dimethylamino)biphenyl or 4,4'-dinitrobiphenyl groups in MeCN solution is described. The response of 4,4'-dinitrobiphenyl receptors is dominated by two successive one-electron reduction processes at -0.9 and -1.6 V versus AgCl/Ag. 4,4'-bis(dimethylamino)biphenyl-containing receptors display two one-electron oxidations above +0.8 and +1.0 V. In both cases, a dihedral/planar interconversion precedes the second electron transfer step. Upon application of moderate (0.05-0.2 T) static magnetic fields to the electrochemical cell, the rate of such dihedral/planar interconversion is lowered for both the reduction of 4,4'-dinitrobiphenyl receptors and the oxidation of 4,4'-bis(dimethylamino)biphenyl lactams. The electrochemical response of N-methylated receptors, for which different cisoid-cisoid, cisoid-transoid, and transoid-transoid forms exist, exhibits a significant peak splitting that can be associated to the presence of such conformational isomers. Application of magnetic fields produces a relative enhancement of some peaks that can be interpreted in terms of differential magnetoconvection involving such conformational isomers. (author)

The Ontology of Biological Groups: Do Grasshoppers Form Assemblages, Communities, Guilds, Populations, or Something Else?

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Jeffrey A. Lockwood

2011-01-01

Full Text Available Acridologists have used a variety of terms to describe groups of grasshoppers, including assemblage, community, guild, and population. This terminological diversity has raised the question of whether one of these descriptors is the correct one. I take the position that these terms pick out different features of the natural world such that there is no unconditionally or uniquely correct term. By adopting the framework of constrained perspectivism—a form of philosophical pragmatism—it is argued that a term is correct if it accurately reflects the conceptual framework of the investigator and effectively communicates this perspective to others. Such an approach gives rise to terminological pluralism that avoids the problems of relativism (the subjectivist's view that any term can be used and absolutism (the objectivist's view that there is a single correct term. I describe the contexts in which the most common terms are appropriate.

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

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Lijun Sun

2013-02-01

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

3′,6′-Bis(diethylamino-3H-spiro[2-benzothiophene-1,9′-xanthene]-3-thione

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Bing-Yuan Su

2008-11-01

Full Text Available The title compound, C28H30N2OS2, was obtained by thionation of 3′,6′-bis(diethylamino-3H-spiro[isobenzofuran-1,9′-xanthene]-3-one with 2,4-bis(p-methoxyphenyl-1,3-dithiadiphosphetane disulfide (Lawesson's reagent. The planes of the two benzene rings of the xanthene system are inclined at a dihedral angle of 17.4 (1°, and the plane of the dithiophthalide group and the planes through the two benzene rings of the xanthene system make dihedral angles of 80.2 (1 and 82.8 (1°, respectively.

Closed-form irreducible differential formulations of the Wilson renormalization group

International Nuclear Information System (INIS)

Vvedensky, D.D.; Chang, T.S.; Nicoll, J.F.

1983-01-01

We present a detailed derivation of the one-particle--irreducible (1PI) differential renormalization-group generators originally developed by Nicoll and Chang and by Chang, Nicoll, and Young. We illustrate the machinery of the irreducible formulation by calculating to order epsilon 2 the characteristic time exponent z for the time-dependent Ginsburg-Landau model in the cases of conserved and nonconserved order parameter. We then calculate both z and eta to order epsilon 2 by applying to the 1PI generator an extension of the operator expansion technique developed by Wegner for the Wilson smooth-cutoff renormalization-group generator

Reflection groups

International Nuclear Information System (INIS)

Eggermont, G.

2006-01-01

In 2005, PISA organised proactive meetings of reflection groups on involvement in decision making, expert culture and ethical aspects of radiation protection.All reflection group meetings address particular targeted audiences while the output publication in book form is put forward

2-(4-Bromophenyl-2-oxoethyl 2-methylbenzoate

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Hoong-Kun Fun

2011-11-01

Full Text Available In the title compound, C16H13BrO3, the dihedral angle formed between the bromo- and methyl-substituted benzene rings is 66.66 (8°. In the crystal, molecules are linked by intermolecular C—H...O hydrogen bonds, forming a two-dimensional network parallel to the ac plane. The crystal packing is further consolidated by C—H...π interactions.

Conduction properties of KcsA measured using brownian dynamics with flexible carbonyl groups in the selectivity filter.

Science.gov (United States)

Chung, Shin-Ho; Corry, Ben

2007-07-01

In the narrow segment of an ion conducting pathway, it is likely that a permeating ion influences the positions of the nearby atoms that carry partial or full electronic charges. Here we introduce a method of incorporating the motion of charged atoms lining the pore into Brownian dynamics simulations of ion conduction. The movements of the carbonyl groups in the selectivity filter of the KcsA channel are calculated explicitly, allowing their bond lengths, bond angles, and dihedral angels to change in response to the forces acting upon them. By systematically changing the coefficients of bond stretching and of angle bending, the carbon and oxygen atoms can be made to fluctuate from their fixed positions by varying mean distances. We show that incorporating carbonyl motion in this way does not alter the mechanism of ion conduction and only has a small influence on the computed current. The slope conductance of the channel increases by approximately 25% when the root mean-square fluctuations of the carbonyl groups are increased from 0.01 to 0.61 A. The energy profiles and the number of resident ions in the channel remain unchanged. The method we utilized here can be extended to allow the movement of glutamate or aspartate side chains lining the selectivity filters of other ionic channels.

Carbide-forming groups IVB-VIB metals: a new territory in the periodic table for CVD growth of graphene.

Science.gov (United States)

Zou, Zhiyu; Fu, Lei; Song, Xiuju; Zhang, Yanfeng; Liu, Zhongfan

2014-07-09

Early transition metals, especially groups IVB-VIB metals, can form stable carbides, which are known to exhibit excellent "noble-metal-like" catalytic activities. We demonstrate herein the applications of groups IVB-VIB metals in graphene growth using atmospheric pressure chemical vapor deposition technique. Similar to the extensively studied Cu, Ni, and noble metals, these transition-metal foils facilitate the catalytic growth of single- to few-layer graphene. The most attractive advantage over the existing catalysts is their perfect control of layer thickness and uniformity with highly flexible experimental conditions by in situ converting the dissolved carbons into stable carbides to fully suppress the upward segregation/precipitation effect. The growth performance of graphene on these transition metals can be well explained by the periodic physicochemical properties of elements. Our work has disclosed a new territory of catalysts in the periodic table for graphene growth and is expected to trigger more interest in graphene research.

Crystal structure of 4-fluoro-N-[2-(4-fluoro-benzo-yl)hydra-zine-1-carbono-thio-yl]benzamide.

Science.gov (United States)

Firdausiah, Syadza; Salleh Huddin, Ameera Aqeela; Hasbullah, Siti Aishah; Yamin, Bohari M; Yusoff, Siti Fairus M

2014-09-01

In the title compound, C15H11F2N3O2S, the dihedral angle between the fluoro-benzene rings is 88.43 (10)° and that between the central semithiocarbazide grouping is 47.00 (11)°. The dihedral angle between the amide group and attached fluoro-benzene ring is 50.52 (11)°; the equivalent angle between the carbonyl-thio-amide group and its attached ring is 12.98 (10)°. The major twists in the mol-ecule occur about the C-N-N-C bonds [torsion angle = -138.7 (2)°] and the Car-Car-C-N (ar = aromatic) bonds [-132.0 (2)°]. An intra-molecular N-H⋯O hydrogen bond occurs, which generates an S(6) ring. In the crystal, the mol-ecules are linked by N-H⋯O and N-H⋯S hydrogen bonds, generating (001) sheets. Weak C-H⋯O and C-H⋯F inter-actions are also observed.

Utility of the MMPI-2-RF (Restructured Form) Validity Scales in Detecting Malingering in a Criminal Forensic Setting: A Known-Groups Design

Science.gov (United States)

Sellbom, Martin; Toomey, Joseph A.; Wygant, Dustin B.; Kucharski, L. Thomas; Duncan, Scott

2010-01-01

The current study examined the utility of the recently released Minnesota Multiphasic Personality Inventory-2 Restructured Form (MMPI-2-RF; Ben-Porath & Tellegen, 2008) validity scales to detect feigned psychopathology in a criminal forensic setting. We used a known-groups design with the Structured Interview of Reported Symptoms (SIRS;…

Forming a support group for people affected by inflammatory bowel disease

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Swarup N

2017-02-01

Full Text Available Nidhi Swarup,1 Saumya Nayak,2 Jessie Lee,2 Srinivas Pai Raikar,2 David Hou,2 Senthil Sockalingam,2 Ken J Lee2 1Crohn’s and Colitis Society of Singapore (CCSS, The Arcadia, 2QuintilesIMS, Science Park One, Singapore Abstract: Inflammatory bowel disease (IBD – primarily Crohn’s disease and ulcerative colitis – is a debilitating lifelong condition with significant health and economic costs. From diagnosis to management, IBD can cause huge psychosocial concerns to patients and their caregivers. This study reports an experience of a Crohn’s patient, leading to the formation of the first IBD patient support group in Singapore and how this group has evolved in the last 4 years in supporting other IBD patients. IBD patient advocacy and/or support groups facilitate open conversations on patients’ fears, concerns, preferences and needs, and may potentially improve disease knowledge and quality of life for individuals with the condition or their families. Keywords: patient advocacy groups, Crohn’s disease, ulcerative colitis, patients, caregivers

Novel concept of enzyme selective nicotinamide adenine dinucleotide (NAD)-modified inhibitors based on enzyme taxonomy from the diphosphate conformation of NAD.

Science.gov (United States)

Fujii, Mikio; Kitagawa, Yasuyuki; Iida, Shui; Kato, Keisuke; Ono, Machiko

2015-11-15

The dihedral angle θ of the diphosphate part of NAD(P) were investigated to distinguish the differences in the binding-conformation of NAD(P) to enzymes and to create an enzyme taxonomy. Furthermore, new inhibitors with fixed dihedral angles showed that enzymes could recognize the differences in the dihedral angle θ. We suggest the taxonomy and the dihedral angle θ are important values for chemists to consider when designing inhibitors and drugs that target enzymes. Copyright © 2015 Elsevier Ltd. All rights reserved.

[meso-5,10,15,20-Tetrakis(5-bromothiophen-2-ylporphyrinato-κ4N,N′,N′′,N′′′]nickel(II

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R. Prasath

2012-04-01

Full Text Available The NiII atom in the title porphyrin complex, [Ni(C36H16Br4N4S4], is in a square-planar geometry defined by four pyrrole N atoms. There is considerable buckling in the porphyrin ring with the dihedral angles between the N4 donor set and the pyrrole rings being in the range 17.0 (3–18.8 (3°. Each of the six-membered chelate rings is twisted about an Ni—N bond and the dihedral angles between diagonally opposite chelate rings are 13.08 (15 and 13.45 (11°; each pair of rings is orientated in opposite directions. The bromothienyl rings are twisted out of the plane of the central N4 core with dihedral angles in the range 51.7 (2–74.65 (19°. Supramolecular chains along [001] are formed through C—H...Br interactions in the crystal packing. Three of the four bromothienyl units are disordered over two coplanar positions of opposite orientation with the major components being in 0.691 (3, 0.738 (3 and 0.929 (9 fractions.

1,3-Dicyclohexyl-3-[(pyridin-2-ylcarbonyl]urea monohydrate from synchrotron radiation

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Solange M. S. V. Wardell

2011-10-01

Full Text Available The title urea derivative crystallizes as a monohydrate, C19H27N3O2·H2O. The central C3N grouping is almost planar (r.m.s. deviation = 0.0092 Å, and the amide and pyridine groups are substantially twisted out this plane [dihedral angles = 62.80 (12 and 34.98 (10°, respectively]. Supramolecular double chains propagating along the b-axis direction feature in the crystal packing whereby linear chains sustained by N—H...O hydrogen bonds formed between the amide groups are linked by helical chains of water molecules (linked by O—H...O hydrogen bonds. The H atom that participates in these water chains is disordered over two positions of equal occupancy. The double chains are connected into a two-dimensional array by C—H...O contacts and the layers stack along the a axis.

Crystal structure of methyl 2-hydroxy-5-[(4-oxo-4,5-dihydro-1,3-thiazol-2-ylamino]benzoate

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Shaaban K. Mohamed

2015-05-01

Full Text Available The title compound, C11H10N2O4S, crystallized with two independent molecules (A and B in the asymmetric unit. They differ primarily in the rotational orientation of the five-membered heterocyclic ring. In molecule A this ring is inclined to the benzene ring by 48.17 (8°, while in molecule B the same dihedral angle is 23.07 (8°. In each molecule there is an intramolecular O—H...O hydrogen bond involving the adjacent hydroxyl group and the ester carbonyl O atom. In the crystal, the A molecules are linked via pairs of N—H...N hydrogen bonds, forming inversion dimers. These dimers are linked to the B molecules via N—H.·O, C—H...O and C—H...S hydrogen bonds forming corrugated sheets lying parallel to (102.

26 CFR 1.6052-2 - Statements to be furnished employees with respect to wages paid in the form of group-term life...

Science.gov (United States)

2010-04-01

... such statement is the only employer paying the employee remuneration in the form of group-term life... director may grant an extension of time not exceeding 30 days in which to furnish such statements. The application shall be addressed to the district director with whom the income tax returns of the applicant are...

Crystal and molecular structure of (2Z,5Z-3-(2-methoxyphenyl-2-[(2-methoxyphenylimino]-5-(4-nitrobenzylidenethiazolidin-4-one

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Ahmed Djafri

2017-04-01

Full Text Available In the title compound, C24H19N3O5S, the thiazole ring (r.m.s. deviation = 0.012 Å displays a planar geometry and is surrounded by three fragments, two methoxyphenyl and one nitrophenyl. The thiazole ring is almost in the same plane as the nitrophenyl ring, making a dihedral angle of 20.92 (6°. The two methoxyphenyl groups are perpendicular to the thiazole ring [dihedral angles of 79.29 (6 and 71.31 (7° and make a dihedral angle of 68.59 (7°. The molecule exists in an Z,Z conformation with respect to the C=N imine bond. In the crystal, a series of C—H...N, C—H...O and C—H...S hydrogen bonds, augmented by several π–π(ring interactions, produce a three-dimensional architecture of molecules stacked along the b-axis direction. The experimentally derived structure is compered with that calculated theoretically using DFT(B3YLP methods.

4-Methyl-N-(2-methylbenzoylbenzenesulfonamide

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B. Thimme Gowda

2010-06-01

Full Text Available In the title compound, C15H15NO3S, the conformation of the N—H bond in the C—SO2—NH—C(O segment is anti to the C=O bond. Further, the conformation of the C=O bond is syn to the ortho-methyl group in the benzoyl ring. The dihedral angle between the sulfonyl benzene ring and the —SO2—NH—C—O segment is 87.1 (1° and that between the sulfonyl and the benzoyl benzene rings is 58.2 (1°. In the crystal structure, molecules are linked by pairs of N—H...O(S hydrogen bonds, forming inversion dimers.

Crystal structure of 3-amino-2-propylquinazolin-4(3H-one

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Gamal A. El-Hiti

2015-08-01

Full Text Available In the title molecule, C11H13N3O, the propyl group is almost perpendicular to the quinazolin-4(3H-one mean plane, making a dihedral angle of 88.98 (9°. In the crystal, molecules related by an inversion centre are paired via π–π overlap, indicated by the short distances of 3.616 (5 and 3.619 (5 Å between the centroids of the aromatic rings of neighbouring molecules. Intermolecular N—H...N and N—H...O hydrogen bonds form R66(30 rings and C(5 chains, respectively, generating a three-dimensional network. Weak C—H...O interactions are also observed.

Crystal structure of 3,4-dichloroanilinium hydrogen phthalate

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Muhammad Shahid

2015-07-01

Full Text Available In the title salt, C6H6Cl2N+·C8H5O4−, the carboxylic acid and carboxylate groups of the anion form dihedral angles of 20.79 (19 and 74.76 (14°, respectively, with the plane of the benzene ring. In the crystal, molecules are assembled into a two-dimensional polymeric network parallel to (100 via N—H...O and O—H...O hydrogen bonds. In addition, within the layer, there are π–π stacking interactions between the benzene rings of the cation and the anion [centroid–centroid distance = 3.6794 (17 Å]. A weak C—H...O interaction is also observed.

Crystal structure of racemic 2-[(β-arabinopyranosylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile

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Sherif F. Hammad

2018-06-01

Full Text Available In the racemic title compound, C23H20N2O4S, the sulfur atom is attached equatorially to the sugar ring with unequal S—C bonds, viz.: S—Cs = 1.808 (2 and S—Cp = 1.770 (2 Å (s = sugar, p = pyridyl. The dihedral angles between the pyridine ring and its attached phenyl groups are 42.24 (8 and 6.37 (14°. In the crystal, a system of classical O—H...O and O—H...(O,O hydrogen bonds links the molecules to form tube-like assemblies propagating parallel to the c-axis direction. Weak C—H...N interactions are also observed.

Groups, matrices, and vector spaces a group theoretic approach to linear algebra

CERN Document Server

Carrell, James B

2017-01-01

This unique text provides a geometric approach to group theory and linear algebra, bringing to light the interesting ways in which these subjects interact. Requiring few prerequisites beyond understanding the notion of a proof, the text aims to give students a strong foundation in both geometry and algebra. Starting with preliminaries (relations, elementary combinatorics, and induction), the book then proceeds to the core topics: the elements of the theory of groups and fields (Lagrange's Theorem, cosets, the complex numbers and the prime fields), matrix theory and matrix groups, determinants, vector spaces, linear mappings, eigentheory and diagonalization, Jordan decomposition and normal form, normal matrices, and quadratic forms. The final two chapters consist of a more intensive look at group theory, emphasizing orbit stabilizer methods, and an introduction to linear algebraic groups, which enriches the notion of a matrix group. Applications involving symm etry groups, determinants, linear coding theory ...

Period functions for Maass wave forms and cohomology

CERN Document Server

Bruggeman, R; Zagier, D; Bruggeman, R W; Zagier, D

2015-01-01

The authors construct explicit isomorphisms between spaces of Maass wave forms and cohomology groups for discrete cofinite groups \\Gamma\\subset\\mathrm{PSL}_2({\\mathbb{R}}). In the case that \\Gamma is the modular group \\mathrm{PSL}_2({\\mathbb{Z}}) this gives a cohomological framework for the results in Period functions for Maass wave forms. I, of J. Lewis and D. Zagier in Ann. Math. 153 (2001), 191-258, where a bijection was given between cuspidal Maass forms and period functions. The authors introduce the concepts of mixed parabolic cohomology group and semi-analytic vectors in principal serie

Group Representations and Intergroup Bias: Positive Affect, Similarity, and Group Size.

Science.gov (United States)

Dovidio, John F.; And Others

1995-01-01

Examined how social appearance and affective factors can influence social categorization and intergroup bias. Positive affect increased the extent to which subjects formed inclusive group representations, anticipating that the members of two groups would feel like one. Subjects in dissimilarly dressed groups expected the members to feel less like…

TS/EL ELECTRICAL WORK REQUEST FORM

CERN Multimedia

TS Department

2008-01-01

To facilitate the processing of requests for minor electrical installation work to be carried out by the TS/EL group, a new procedure designed to improve contacts and exchange of information with customers has been set up. The procedure comprises a check to determine whether the TS/EL or the TS/FM group is responsible for the area where the electrical work is to be done. If the work is to be performed by the EL group, an on-line request form must be completed. The following steps must be completed: On a web browser, use the link http://ts-dep.web.cern.ch/ts-dep/groups/el/el.htm In the left-hand menu choose ‘Demande de Travaux Electriques’ Enter the building number to check which group to contact and click ‘FIND’ If the area is: Under FM’s responsibility:\tCall 77777 Under EL’s responsibility:\tClick the link to the work form, complete it and send it (click ‘ENVOYER’) IMPORTANT This form is for minor electrical installation requests only. Please call 72201 in t...

Effect of glass-forming biopreservatives on head group rotational dynamics in freeze-dried phospholipid bilayers: A 31P NMR study

Science.gov (United States)

Jain, P.; Sen, S.; Risbud, S. H.

2009-07-01

P31 NMR spectroscopy has been used to elucidate the role of glass-forming sugars in the preservation of dipalmitoylphosphatidylcholine (DPPC) lipid bilayers. P31 wideline NMR spectra of freeze-dried pure DPPC, DPPC/trehalose, DPPC/glucose, and DPPC/hydroxyethyl starch (HES) mixtures collected in the temperature range of 25-80 °C have been simulated to obtain quantitative information about rotational dynamics and orientation of the lipid head groups in these media. In the case of pure DPPC, DPPC/glucose, and DPPC/HES, the gel-to-liquid crystalline phase transition of DPPC bilayer is characterized by a sudden increase in the rate of rotational diffusion of the PO4 head groups near 40 °C. The corresponding rotational jump frequency increases from a few kilohertz in the gel phase to at least several megahertz in the liquid crystalline phase. On the other hand, in the case of DPPC/trehalose mixture the temperature of this onset of rapid head group dynamics is increased by ˜10 °C. Trehalose reduces the lipid head group motions most effectively in the temperature range of T ≤50 °C relevant for biopreservation. Additionally, and possibly more importantly, trehalose is found to strongly restrict any change in the orientation of the diffusion axis of the PO4 head groups during the phase transformation. This unique ability of trehalose to maintain the dynamical and orientational rigidity of lipid head groups is likely to be responsible for its superior ability in biopreservation.

(1S,3S,4S-tert-Butyl N-[1-benzyl-3-hydroxy-5-phenyl-4-(picolinamidopentyl]carbamate

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Jian-Feng Zheng

2008-07-01

Full Text Available The title compound, C29H35N3O4, was obtained by the reaction of (2S,4S,5S-tert-butyl N-(4-amino-1-benzyl-3-hydroxy-5-phenylpentylcarbamate and picolinic acid using oxalyl chloride as a chlorinating reagent to activate the carboxyl group. In the crystal structure there are two molecules in the asymmetric unit, which are aligned edge-to-face. In one molecule, the pyridyl ring forms a dihedral angle of 22.0 (1° with the phenyl ring of the terminal benzyl group and 14.3 (1° with the other phenyl ring; in the other molecule, the corresponding angles are 12.1 (1 and 10.6 (1°, respectively. The packing is stabilized by intermolecular hydrogen bonds and C—H...π interactions.

X-ray mapping in heterocyclic design: IV. Crystal structure determination of 3-(p-nitrobenzoyl)-2-oxooxazolo[3,2-a]pyridine from powder diffraction data

International Nuclear Information System (INIS)

Rybakov, V.B.; Zhukov, S.G.; Babaev, E.V.; Sonneveld, E.J.

2001-01-01

The structure of 3-(p-nitrobenzoy)-2-oxooxazolo[3,2-a]pyridine is determined by the powder diffraction technique. The crystals are monoclinic, a = 13.642(2) A, b = 22.278(3) A, c = 3.917(1) A, β = 90.63(2) deg., Z 4, and space group P2 1 /n. The structure is solved by a modified Monte Carlo method and refined by the Reitveld method. The six-membered heterocycle is characterized by the alternation of partially single and partially double bonds. The system of two conjugated heterocycles is planar and forms a dihedral angle of 46.1(1) deg. with the plane of the phenyl ring. The nitro group is virtually coplanar with the phenyl fragment. An extensive system of intramolecular and intermolecular contacts involving hydrogen, oxygen, and nitrogen atoms is observed in the crystal

3-Methoxy-4-(4-nitrobenzyloxybenzaldehyde

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Xin Chen

2008-12-01

Full Text Available In the title compound, C15H13NO5, the vanillin group makes a dihedral angle of 4.95 (8° with the benzene ring of the nitrobenzene group. The packing is stabilized by weak, non-classical intermolecular C—H...O interactions which link molecules into chains running along the c axis.

Ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

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De-Cai Wang

2008-11-01

Full Text Available In the title compound, C16H15F2NO4, the dihedral angle between the three-membered ring and the quinoline ring system is 64.3 (3°. In the crystal structure, intermolecular C—H...O hydrogen bonds link the molecules, forming a column running along [101].

Crystal structures of 4-meth-oxy-N-(4-methyl-phenyl)benzene-sulfonamide and N-(4-fluoro-phenyl)-4-meth-oxy-benzene-sulfonamide.

Science.gov (United States)

Rodrigues, Vinola Z; Preema, C P; Naveen, S; Lokanath, N K; Suchetan, P A

2015-11-01

Crystal structures of two N-(ar-yl)aryl-sulfonamides, namely, 4-meth-oxy-N-(4-methyl-phen-yl)benzene-sulfonamide, C14H15NO3S, (I), and N-(4-fluoro-phen-yl)-4-meth-oxy-benzene-sulfonamide, C13H12FNO3S, (II), were determined and analyzed. In (I), the benzene-sulfonamide ring is disordered over two orientations, in a 0.516 (7):0.484 (7) ratio, which are inclined to each other at 28.0 (1)°. In (I), the major component of the sulfonyl benzene ring and the aniline ring form a dihedral angle of 63.36 (19)°, while in (II), the planes of the two benzene rings form a dihedral angle of 44.26 (13)°. In the crystal structure of (I), N-H⋯O hydrogen bonds form infinite C(4) chains extended in [010], and inter-molecular C-H⋯πar-yl inter-actions link these chains into layers parallel to the ab plane. The crystal structure of (II) features N-H⋯O hydrogen bonds forming infinite one dimensional C(4) chains along [001]. Further, a pair of C-H⋯O inter-molecular inter-actions consolidate the crystal packing of (II) into a three-dimensional supra-molecular architecture.

4-Hydroxy-3-methoxybenzaldehyde–nicotinamide (1/1

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Fiona N.-F. How

2011-12-01

Full Text Available In the title compound, C6H6N2O·C8H8O3, an equimolar co-crystal of nicotinamide and vanillin, the aromatic ring and the amide fragment of the nicotinamide molecule make a dihedral angle of 32.6 (2°. The vanillin molecule is almost planar, with an r.m.s. deviation for all non-H atoms of 0.0094 Å. The vaniline and nicotinamide aromatic rings are nearly coplanar, the dihedral angle between them being 3.20 (9°. In the crystal, the two components are linked through N—H...O and O—H...N hydrogen bonds into chains along the a axis. The chains are connected via C—H...O interactions, forming a three-dimensional polymeric structure.

N-(2-Chlorophenyl-2-methylbenzamide

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B. Thimme Gowda

2008-08-01

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

Individuality and social influence in groups : Inductive and deductive routes to group identity

NARCIS (Netherlands)

Postmes, T; Spears, R; Lee, AT; Novak, RJ

2005-01-01

A distinction between forms of social identity formation in small interactive groups is investigated. In groups in which a common identity is available or given, norms for individual behavior may be deduced; from group properties (deductive identity). In groups in which interpersonal relations are

Fostering group identification and creativity in diverse groups: the role of individuation and self-verification.

Science.gov (United States)

Swann, William B; Kwan, Virginia S Y; Polzer, Jeffrey T; Milton, Laurie P

2003-11-01

A longitudinal study examined the interplay of identity negotiation processes and diversity in small groups of master's of business administration (MBA) students. When perceivers formed relatively positive impressions of other group members, higher diversity predicted more individuation of targets. When perceivers formed relatively neutral impressions of other group members, however, higher diversity predicted less individuation of targets. Individuation at the outset of the semester predicted self-verification effects several weeks later, and self-verification, in turn, predicted group identification and creative task performance. The authors conclude that contrary to self-categorization theory, fostering individuation and self-verification in diverse groups may maximize group identification and productivity.

Group play

DEFF Research Database (Denmark)

Tychsen, Anders; Hitchens, Michael; Brolund, Thea

2008-01-01

Role-playing games (RPGs) are a well-known game form, existing in a number of formats, including tabletop, live action, and various digital forms. Despite their popularity, empirical studies of these games are relatively rare. In particular there have been few examinations of the effects of the v......Role-playing games (RPGs) are a well-known game form, existing in a number of formats, including tabletop, live action, and various digital forms. Despite their popularity, empirical studies of these games are relatively rare. In particular there have been few examinations of the effects...... of the various formats used by RPGs on the gaming experience. This article presents the results of an empirical study, examining how multi-player tabletop RPGs are affected as they are ported to the digital medium. Issues examined include the use of disposition assessments to predict play experience, the effect...... of group dynamics, the influence of the fictional game characters and the comparative play experience between the two formats. The results indicate that group dynamics and the relationship between the players and their digital characters, are integral to the quality of the gaming experience in multiplayer...

Group Psychotherapy in Italy.

Science.gov (United States)

Giannone, Francesca; Giordano, Cecilia; Di Blasi, Maria

2015-10-01

This article describes the history and the prevailing orientations of group psychotherapy in Italy (psychoanalytically oriented, psychodrama, CBT groups) and particularly group analysis. Provided free of charge by the Italian health system, group psychotherapy is growing, but its expansion is patchy. The main pathways of Italian training in the different group psychotherapy orientations are also presented. Clinical-theoretical elaboration on self development, psychopathology related to group experiences, and the methodological attention paid to objectives and methods in different clinical groups are issues related to group therapy in Italy. Difficulties in the relationship between research and clinical practice are discussed, as well as the empirical research network that tries to bridge the gap between research and clinical work in group psychotherapy. The economic crisis in Italy has led to massive cuts in health care and to an increasing demand for some forms of psychological treatment. For these reasons, and because of its positive cost-benefit ratio, group psychotherapy is now considered an important tool in the national health care system to expand the clinical response to different forms of psychological distress.

On some homological functors of a Bieberbach group with symmetric point group

Science.gov (United States)

Ting, Tan Yee; Idrus, Nor'ashiqin Mohd; Masri, Rohaidah; Ladi, Nor Fadzilah Abdul

2017-05-01

Bieberbach groups with symmetric point group are polycyclic. The properties of the groups can be explored by computing their homological functors. In this paper, some homological functors of a Bieberbach group with symmetric point group, such as the Schur multiplier and the G-trivial subgroup of the nonabelian tensor square, are generalized up to finite dimension and are represented in the form of direct product of cyclic groups.

5-Diethylamino-2-[(E-(2,4-dimethoxyphenyliminomethyl]phenol

Directory of Open Access Journals (Sweden)

Esen Nur Kantar

2012-06-01

Full Text Available The title Schiff base, C19H24N2O3, exists in the crystal structure in the phenol–imine tautomeric form with an intramolecular O—H...N hydrogen bond. The planes of the aromatic rings form a dihedral angle of 36.8 (8°. The crystal packing is characterized by C—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distance = 3.478 (4Å].

N,N′-Bis(2-aminobenzylethane-1,2-diaminium dinitrate

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Luis Ángel Garza Rodríguez

2013-11-01

Full Text Available In the title salt, C16H24N42+·2NO3−, both the cation and anion are placed in general positions, although the cation displays non-crystallographic inversion symmetry, with the aliphatic chain extended in an all-trans conformation. The benzene rings are almost parallel, with a dihedral angle between their mean planes of 3.3 (6°. The nitrate ions are placed in the vicinity of the protonated amine groups, forming efficient N—H...O inter-ion hydrogen bonds. Each nitrate ion in the asymmetric unit bridges two symmetry-related cations, forming an R44(18 ring, a common motif in organic ammonium nitrate salts. This results in the formation of chains along [010] with alternating cations and anions. The neutral amine groups are involved in slightly weaker N—H...O hydrogen bonds with the nitrate O atoms, and there are also a number of C—H...O hydrogen bonds present. The resulting supramolecular structure is based on a two-dimensional network extending in the ab plane.

Child maltreatment in Taiwan for 2004-2013: A shift in age group and forms of maltreatment.

Science.gov (United States)

Chen, Chih-Tsai; Yang, Nan-Ping; Chou, Pesus

2016-02-01

Cases of child maltreatment are being increasingly reported in Taiwan. However, the trend or changes of child maltreatment in Taiwan are fragmentary and lack empirical evidence. This study analyzed the epidemiological characteristics of substantiated child maltreatment cases from the previous decade, using mortality as an indicator to investigate the care of children who experienced substantiated maltreatment in the past to determine any new developments. Data for analysis and estimates were retrieved from the Department of Statistics in the Ministry of the Interior from 2004 to 2013. Trend analyses were conducted using the Joinpoint Regression Program. The child maltreatment rate in Taiwan was found to have nearly tripled from 2004 to 2013. A greater increase in the maltreatment of girls than boys and the maltreatment of aboriginal children than non-aboriginal children was noted from 2004 to 2013. When stratified by age group, the increase in maltreatment was most pronounced in children aged 12-17 years, and girls aged 12-17 years experienced the greatest increase in maltreatment. In terms of the proportional changes of different maltreatment forms among substantiated child maltreatment cases, child neglect was decreasing. The increase in sexual abuse was higher than for any other form of maltreatment and surpassed neglect by the end of 2013. Furthermore, the mortality rate of children with substantiated maltreatment record is increasing in Taiwan, whereas the mortality rate among children without any substantiated maltreatment record is decreasing. The results of this study highlight the need for policy reform in Taiwan regarding child maltreatment. Copyright © 2015 Elsevier Ltd. All rights reserved.

4-[(E-(4-Fluorobenzylideneamino]benzoic acid

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Blanca M. Muñoz-Flores

2012-01-01

Full Text Available In the title compound, C14H10FNO2, the benzene rings make a dihedral angle of 57.50 (13°, and the molecule has an E configuration about the C=N bond. In the crystal, molecules are linked via pairs of O—H...O hydrogen bonds, forming inversion dimers.

N-[3-(2,6-Dimethylanilino-1-methylbut-2-enylidene]-2,6-dimethylanilinium chlorideThis paper is dedicated to Professor Dr Dr mult. h.c. Herbert W. Roesky.

Directory of Open Access Journals (Sweden)

Víctor M. Jiménez-Pérez

2009-07-01

Full Text Available The title salt, C21H27N2+·Cl− resulted from the condensation between 2,6-dimethylaniline and acetylacetone in acidified ethanol. The bulky cation is stabilized in a β-iminoenamine tautomeric form, and presents a W-shaped conformation. The benzene rings are arranged almost parallel, with a dihedral angle of 6.58 (4° between the mean planes. Both N—H groups in the cation form strong hydrogen bonds with two symmetry-related chloride anions. The resulting supramolecular structure is a one dimensional polymer running along [001], alternating cations and anions. The π–π interaction observed in the molecule, characterized by a centroid–centroid separation of 4.298 (4 Å, is thus extended to the chains, with separations of 5.222 (4 Å between benzene rings of neighbouring cations in the crystal.

Linear deformations of discrete groups and constructions of multivalued groups

International Nuclear Information System (INIS)

Yagodovskii, Petr V

2000-01-01

We construct deformations of discrete multivalued groups described as special deformations of their group algebras in the class of finite-dimensional associative algebras. We show that the deformations of ordinary groups producing multivalued groups are defined by cocycles with coefficients in the group algebra of the original group and obtain classification theorems on these deformations. We indicate a connection between the linear deformations of discrete groups introduced in this paper and the well-known constructions of multivalued groups. We describe the manifold of three-dimensional associative commutative algebras with identity element, fixed basis, and a constant number of values. The group algebras of n-valued groups of order three (three-dimensional n-group algebras) form a discrete set in this manifold

Directory of energy data collection forms. Forms in use as of October 1995

Energy Technology Data Exchange (ETDEWEB)

NONE

1996-01-01

This is an authoritative listing of selected public use forms currently used as basic energy information gathering tools by the Department of Energy (DOE). This directory provides an overview of DOE`s energy information collection programs for decisionmakers in Government and industry. Forms designed to collect energy information and used by the Energy Information Administration (EIA) as of October 1995 are included in this directory. For each form listed in this directory, an abstract is included that describes the form`s uses, its respondents, and the data collected. For the reader`s convenience in finding specific types of collections, several indices have been provided in this directory. A listing of the forms grouped by energy source and function begins on page 26. Beginning on page 38 are the publications derived from the collections, and on page 50, are the forms linked to general respondent categories.

4-Nitro-N-[(E-thiophen-2-ylmethylidene]aniline

Directory of Open Access Journals (Sweden)

Abdullah M. Asiri

2012-07-01

Full Text Available In the title compound, C11H8N2O2S, there is a twist in the molecule, with the dihedral angle between the five- and six-membered rings being 31.77 (9°. The nitro group is slightly twisted out of the plane of the benzene ring to which it is attached [O—N—C—C torsion angle = 9.0 (3°]. The S and N atoms are syn. In the crystal, supramolecular layers parallel to (-204 are formed by C—H...O and C—H...N interactions. These layers are connected into a three-dimensional architecture by π–π interactions occurring between centrosymmetrically related benzene rings [centroid–centroid distance = 3.6020 (11 Å].

Low-temperature redetermination of 1,3-bis(pentafluorophenyltriazene

Directory of Open Access Journals (Sweden)

Annemarie Kuhn

2010-12-01

Full Text Available The crystal structure of the title compound, (C6F52N3H, is stabilized by N—H...N hydrogen bonding, forming centrosymmetric dimers organized in a herringbone motif. Important geometrical parameters are N—N = 1.272 (2 and 1.330 (2 Å and N—N—N = 112.56 (15°. The dihedral angle between C6F5 groups is 21.22 (9°. The room temperature structure was reported by Leman et al. (1993. Inorg. Chem. 32, 4324–4336]. In the current determination, the data were collected to a higher θ angle, resulting in higher precision for the C—C bond lengths(0.001–0.005 versus 0.003 Å.

(Z-3-(4-Methylbenzylidene-4-oxopentanoic acid

Directory of Open Access Journals (Sweden)

Youness Boukharsa

2016-12-01

Full Text Available The title compound, C13H14O3, a levulinic acid derivative, crystallizes with two independent molecules (A and B in the asymmetric unit. The compound adopts a Z configuration about the C=C bonds in both molecules. The dihedral angle between the toluene ring and the carboxylic acid group is 72.83 (7° in molecule A and 83.64 (8° in molecule B. The toluene rings are inclined to the ketone substituents by 27.03 (9° for A and 30.84 (6° for B. In the crystal, like molecules are linked by pairs of O—H...O hydrogen bonds, forming A–A and B-B inversion dimers.

Bis(4-aminobenzenesulfonamide-κN4dichloridozinc

Directory of Open Access Journals (Sweden)

Sabrina Benmebarek

2014-01-01

Full Text Available In the title compound, [ZnCl2(C6H8N2O2S2], the ZnII ion lies on a twofold rotation axis and has a slightly distorted tetrahedral coordination geometry, involving two Cl atoms and two N atoms from the amino groups attached directly to the benzene rings [Zn—Cl = 2.2288 (16 Å and Zn—N = 2.060 (5 Å]. The dihedral angle between the benzene rings is 67.1 (3°. The crystal packing can be describe as layers in a zigzag arrangement parallel to (001. The amine H atoms act as donor atoms and participate in intermolecular N—H...O and N—H...Cl hydrogen bonds, forming a three-dimensional network.

N-[(1,3-Benzodioxol-5-ylmethyl]benzenesulfonamide: an analogue of capsaicin

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Stella H. Maganhi

2013-11-01

Full Text Available The title compound, C14H13NO4S, an analogue of capsaicin, differs from the latter by having a 1,3-benzodioxole ring rather than a 2-methoxyphenol moiety, and having a benzenesulfonamide group instead of an aliphatic amide chain. The five-membered ring is in an envelope conformation with the methylene C atom lying 0.221 (6 Å out of the plane formed by the other four atoms. The dihedral angle between the phenyl ring and the mean plane of the 1,3-benzodioxole fused-ring system is 84.65 (4°. In the crystal, molecules aggregate into supramolecular layers in the ac plane through C—H...O, N—H...O and C—H...π interactions.

7,7′,8,8′-Tetramethoxy-4,4′-dimethyl-3,3′-bicoumarin

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Hoong-Kun Fun

2009-06-01

Full Text Available In the crystal structure, the title compound, C24H22O8, lies on a twofold rotation axis and the asymmetric unit comprises one half-molecule. The dihedral angle formed by the coumarin unit with the symmetry-related part is 74.78 (14°. One of the methoxy groups attached to the coumarin unit is considerably twisted, making an angle of 87.17 (17° with respect to the coumarin unit; the other is twisted by 0.66 (19°. No classical hydrogen bonds are found in the sturcture; only a weak C—H...π interaction and short intramolecular O...O contacts [2.683 (2–2.701 (2 Å] are observed.

Crystal structure of 4-fluoro-N-[2-(4-fluoro­benzo­yl)hydra­zine-1-carbono­thio­yl]benzamide

Science.gov (United States)

Firdausiah, Syadza; Salleh Huddin, Ameera Aqeela; Hasbullah, Siti Aishah; Yamin, Bohari M.; Yusoff, Siti Fairus M.

2014-01-01

In the title compound, C15H11F2N3O2S, the dihedral angle between the fluoro­benzene rings is 88.43 (10)° and that between the central semithiocarbazide grouping is 47.00 (11)°. The dihedral angle between the amide group and attached fluoro­benzene ring is 50.52 (11)°; the equivalent angle between the carbonyl­thio­amide group and its attached ring is 12.98 (10)°. The major twists in the mol­ecule occur about the C—N—N—C bonds [torsion angle = −138.7 (2)°] and the Car—Car—C—N (ar = aromatic) bonds [−132.0 (2)°]. An intra­molecular N—H⋯O hydrogen bond occurs, which generates an S(6) ring. In the crystal, the mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds, generating (001) sheets. Weak C—H⋯O and C—H⋯F inter­actions are also observed. PMID:25309250

2-(4-Bromophenyl-5-fluoro-3-phenylsulfinyl-1-benzofuran

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Hong Dae Choi

2010-08-01

Full Text Available In the title compound, C20H12BrFO2S, the O atom and the phenyl group of the phenylsulfinyl substituent lie on opposite sides of the plane through the benzofuran fragment; the phenyl ring is nearly perpendicular to this plane [dihedral angle = 86.98 (6°]. The 4-bromophenyl ring is rotated slightly out of the benzofuran plane, making a dihedral angle of 1.56 (8°. The crystal structure features aromatic π–π interactions between the furan and phenyl rings of neighbouring molecules [centroid–centroid distance = 3.506 (3 Å], and an intermolecular C—H...π interaction. The crystal structure also exhibits a short intermolecular S...S contact [3.2635 (8 Å].

{4,4′,6,6′-Tetraiodo-2,2′-[(2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]diphenolato}nickel(II

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Hadi Kargar

2012-07-01

Full Text Available The asymmetric unit of the title compound, [Ni(C19H16I4N2O2], comprises half of a Schiff base complex. The NiII atom is located on a twofold rotation axis which also bisects the central C atom of the 2,2-dimethylpropane group of the ligand. The geometry around the NiII atom is distorted square-planar, with a dihedral angle of 21.7 (3° between the symmetry-related N/Ni/O coordination planes. The dihedral angle between the symmetry-related benzene rings is 27.9 (3°. In the crystal, short intermolecular I...I [3.8178 (9 and 3.9013 (10 Å] interactions are present.

Crystal structure of (E-N-phenyl-N′-[1-(thiophen-2-ylethylidene]formohydrazide

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C. S. Dileep

2014-09-01

Full Text Available In the title compound, C13H12N2OS, the planes of the thiophene and phenyl rings are nearly perpendicular to each other, making a dihedral angle of 86.42 (12°. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a helical chain along the b-axis direction.

(E-N′-[4-(Dimethylaminobenzylidene]-2-(4-methylphenoxyacetohydrazide

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M. K. Usha

2014-02-01

Full Text Available In the title compound, C18H21N3O2, the dihedral angle between the benzene rings is 68.85 (11°. In the crystal, the molecules are linked by C—H...O and N—H...O hydrogen bonds, as well as weak C—H...π contacts, forming a three-dimensional supramolecular architecture.

Spent Fuel Working Group report on inventory and storage of the Department`s spent nuclear fuel and other reactor irradiated nuclear materials and their environmental, safety and health vulnerabilities. Volume 2, Working Group Assessment Team reports; Vulnerability development forms; Working group documents

Energy Technology Data Exchange (ETDEWEB)

1993-11-01

The Secretary of Energy`s memorandum of August 19, 1993, established an initiative for a Department-wide assessment of the vulnerabilities of stored spent nuclear fuel and other reactor irradiated nuclear materials. A Project Plan to accomplish this study was issued on September 20, 1993 by US Department of Energy, Office of Environment, Health and Safety (EH) which established responsibilities for personnel essential to the study. The DOE Spent Fuel Working Group, which was formed for this purpose and produced the Project Plan, will manage the assessment and produce a report for the Secretary by November 20, 1993. This report was prepared by the Working Group Assessment Team assigned to the Hanford Site facilities. Results contained in this report will be reviewed, along with similar reports from all other selected DOE storage sites, by a working group review panel which will assemble the final summary report to the Secretary on spent nuclear fuel storage inventory and vulnerability.

FILAMENTARY STRUCTURE OF STAR-FORMING COMPLEXES

International Nuclear Information System (INIS)

Myers, Philip C.

2009-01-01

The nearest young stellar groups are associated with 'hubs' of column density exceeding 10 22 cm -2 , according to recent observations. These hubs radiate multiple 'filaments' of parsec length, having lower column density and fewer stars. Systems with many filaments tend to have parallel filaments with similar spacing. Such 'hub-filament structure' is associated with all of the nine young stellar groups within 300 pc, forming low-mass stars. Similar properties are seen in infrared dark clouds forming more massive stars. In a new model, an initial clump in a uniform medium is compressed into a self-gravitating, modulated layer. The outer layer resembles the modulated equilibrium of Schmid-Burgk with nearly parallel filaments. The filaments converge onto the compressed clump, which collapses to form stars with high efficiency. The initial medium and condensations have densities similar to those in nearby star-forming clouds and clumps. The predicted structures resemble observed hub-filament systems in their size, shape, and column density, and in the appearance of their filaments. These results suggest that HFS associated with young stellar groups may arise from compression of clumpy gas in molecular clouds.

'Group value foresight' - Treating the nuclear interest in IVO Group Communications

International Nuclear Information System (INIS)

Heininen-Ojanpera, Marke

1999-01-01

Fortum is a new international energy group formed through the combination of the IVO Group and the Neste Group, two Finnish industrial groups with extensive operations in the energy sector in the Nordic countries and certain other countries throughout the world. IVO Group uses almost all fuels to generate electricity: nuclear, hydro, gas, oil, coal, peat, biomass, municipal waste, wind and solar. The main capacity is generated by nuclear, coal and water but gas, particularly in cogeneration, has been expected to grow. The major challenge in communicating is to find a balanced way of dealing with this variety so that the messages will be open and objective and, at the same time, not harming unnecessarily any of the generation forms in business terms. Moreover, new business procedures are welcome. The majority of the communicating issues deal with either competition or environmental questions under the threat of bad publicity and more strict regulatory controls. From the beginning, one of the working groups was responsible for defining the issues and sorting out the weak signals related to nuclear energy. In terms of corporate communications, special nuclear policies and messages have been worked out each year. For many reasons, the earlier nuclear policies and communication agendas have been unnecessarily strongly emphasising the nuclear option only. Today, the Group Value Foresight process, among others, has helped IVO to find the correct weighting of any nuclear issue and option in relation to other major forms of generation and related issues. The policies and messages have become more reasonable and more sensitive to changing situations in the market and in relation to public perception. There is less and less need for presenting the nuclear option in public with a quivering voice of offended authority

Group 4. Containment

International Nuclear Information System (INIS)

McCauley, V.S.; Keiser, J.R.

1992-01-01

This paper summarizes the findings of the Containment Working Group which met at the Workshop on Radioactive, Hazardous, and/or Mixed Waste Sludge Management. The Containment Working Group (CWG) examined the problems associated with providing adequate containment of waste forms from both short- and long-term storage. By its nature, containment encompasses a wide variety of waste forms, storage conditions, container types, containment schemes, and handling activities. A containment system can be anything from a 55-gal drum to a 100-ft-long underground vault. Because of the diverse nature of containment systems, the CWG chose to focus its limited time on broad issues that are applicable to the design of any containment system, rather than attempting to address problems specific to a particular containment system or waste-form type. Four major issues were identified by the CWG. They relate to: (1) service conditions and required system performance; (2) ultimate disposition; (3) cost and schedule; and (4) acceptance criteria, including quality assurance/quality control (QA/QC) concerns. All of the issues raised by the group are similar in that they all help to define containment system requirements

Crystal structure of 5,5′-bis(dimethylamino-N,N′-(3-methyl-3-azapentane-1,5-diyldi(naphthalene-1-sulfonamide

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Toyketa V. Horne

2015-12-01

Full Text Available In the title compound, C29H37N5O4S2, two arms substituted with dansyl derivatives are connected to a central tertiary amine, where the dihedral angle between the planes of two dansyl units is 56.39 (4°. Each arm contains a sulfonamide functional group and both N—H groups in the compound are pointed to the same side. The central part of the molecule is disordered over three sets of sites with a refined occupancy ratio of 0.547 (4:0.328 (4:0.125 (3. No intramolecular π–π or hydrogen-bonding interactions are observed. In the crystal, molecules are linked via pairs of N—H...O interactions involving the same acceptor atom, forming inversion dimers. In addition, C—H...O interactions exist between molecules, providing further stabilization of dimers.

Fluoren-9-one oxime

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Bernhard Bugenhagen

2014-03-01

Full Text Available In the title molecule, C13H9NO, the fluorene system and the oxime group non-H atoms are essentially coplanar, with a maximum deviation from the fluorene mean plane of 0.079 (2 Å for the oxime O atom. A short intramolecular C—H...O generates an S(6 ring. In the crystal, molecules related by a twofold screw axis are connected by O—H...N hydrogen bonds, forming [100] chains Within these chains, molecules related by a unit translation along [100] show π–π stacking interactions between their fluorene ring systems with an interplanar distance of 3.347 (2 Å. The dihedral angle between the fluorene units of adjacent molecules along the helix is 88.40 (2°. There is a short C—H...π contact between the fluorene groups belonging to neighbouring chains.

What Is a Group? Young Children's Perceptions of Different Types of Groups and Group Entitativity.

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Maria Plötner

Full Text Available To date, developmental research on groups has focused mainly on in-group biases and intergroup relations. However, little is known about children's general understanding of social groups and their perceptions of different forms of group. In this study, 5- to 6-year-old children were asked to evaluate prototypes of four key types of groups: an intimacy group (friends, a task group (people who are collaborating, a social category (people who look alike, and a loose association (people who coincidently meet at a tram stop. In line with previous work with adults, the vast majority of children perceived the intimacy group, task group, and social category, but not the loose association, to possess entitativity, that is, to be a 'real group.' In addition, children evaluated group member properties, social relations, and social obligations differently in each type of group, demonstrating that young children are able to distinguish between different types of in-group relations. The origins of the general group typology used by adults thus appear early in development. These findings contribute to our knowledge about children's intuitive understanding of groups and group members' behavior.

Radical cation spectroscopy of substituted alkyl phenyl ketones via tunnel ionization

Energy Technology Data Exchange (ETDEWEB)

Bohinski, Timothy; Moore Tibbetts, Katharine [Center for Advanced Photonics Research, Temple University, Philadelphia, PA 19122 (United States); Department of Chemistry, Temple University, Philadelphia, PA 19122 (United States); Munkerup, Kristin [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark); Tarazkar, Maryam [Center for Advanced Photonics Research, Temple University, Philadelphia, PA 19122 (United States); Department of Chemistry, Temple University, Philadelphia, PA 19122 (United States); Romanov, Dmitri A. [Center for Advanced Photonics Research, Temple University, Philadelphia, PA 19122 (United States); Department of Physics, Temple University, Philadelphia, PA 19122 (United States); Matsika, Spiridoula [Department of Chemistry, Temple University, Philadelphia, PA 19122 (United States); Levis, Robert J., E-mail: rjlevis@temple.edu [Center for Advanced Photonics Research, Temple University, Philadelphia, PA 19122 (United States); Department of Chemistry, Temple University, Philadelphia, PA 19122 (United States)

2014-10-17

Highlights: • Infrared strong field spectroscopy on (o, m, p)-methylacetophenone was performed. • Electronic resonance in the radical cations at 1370 nm produces benzoyl fragment. • Magnitude of resonance feature increases from ortho to meta to para isomer. • Hydrogen interactions and moment of inertia account for the trend across isomers. - Abstract: Mass spectra are measured for 2′-, 3′- and 4′-(ortho, meta and para) methyl substituted alkyl phenyl ketones excited at wavelengths ranging from 1200 to 1500 nm in the strong field regime. The selective loss of a methyl group from the acetyl group of the parent molecular ion upon excitation at ∼1370 nm is attributed to an electronic resonance between ground D{sub 0} and excited D{sub 2} state of the radical cation. Depletion of the parent molecular ion is enhanced as the methyl substituent is moved from the 2′ to 3′ to 4′ position on the phenyl ring with respect to the acetyl group. The phenyl-acetyl dihedral angle is the relevant coordinate enabling excitation to the dissociative D{sub 2} state. Calculations on the radical cation of 2′-methylacetophenone show two stable geometries with dihedral angles of 7 degrees and 63 degrees between the phenyl and acetyl groups. The barrier to rotation for the 2′ isomer limits population transfer to the D{sub 2} state. In contrast, calculations on the radical cations of 3′- and 4′-methylacetophenone reveal no rotational barrier to prevent population transfer to the excited state, which is consistent with the enhanced dissociation yield in comparison with the 2′ substitution. The enhanced dissociation of the 4′ isomer as compared to the 3′ isomer is attributed to its lower moment of inertia about the dihedral angle.

SuperFormLab: showing SuperFormLab

DEFF Research Database (Denmark)

2013-01-01

bachelor program, followed by two years of master studies. The courses are offered equally to students from other design disciplines, e.g. industrial design. Teaching is mainly in English as the program is attended by a relatively large group of non-Danish students, who seek exactly this combination......3D-printing in clay and ceramic objects shaped by your own sounds and movements! Digital form transferred via CNC-milling to ornamental ceramic wall-cladding. Brave New World… Students and their teacher at SuperFormLab, the new ceramic workshop of the School of Design at the Royal Danish Academy...... of Fine Arts in Copenhagen, will be showing results of their investigations into the potential of combining digital technologies with ceramic materials. It is now possible to shape the most complex mathematical, virtual 3D objects through the use of advanced software-programs. And more than that – you can...

A parallel form of the Gudjonsson Suggestibility Scale.

Science.gov (United States)

Gudjonsson, G H

1987-09-01

The purpose of this study is twofold: (1) to present a parallel form of the Gudjonsson Suggestibility Scale (GSS, Form 1); (2) to study test-retest reliabilities of interrogative suggestibility. Three groups of subjects were administered the two suggestibility scales in a counterbalanced order. Group 1 (28 normal subjects) and Group 2 (32 'forensic' patients) completed both scales within the same testing session, whereas Group 3 (30 'forensic' patients) completed the two scales between one week and eight months apart. All the correlations were highly significant, giving support for high 'temporal consistency' of interrogative suggestibility.

Butane-1,4-diyl bis(pyridine-4-carboxylate

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J. Muthukumaran

2011-07-01

Full Text Available The molecule of the title compound, C16H16N2O4, lies about an inversion centre; the butane chain adopts an extended zigzag conformation. The dihedral angle between the pyridine ring and the adjacent COO group is 3.52 (s14°.

Group Counseling in the Schools

Science.gov (United States)

Perusse, Rachelle; Goodnough, Gary E.; Lee, Vivian V.

2009-01-01

Group counseling is an effective intervention when working in a school setting. In this article, the authors discuss the different kinds of groups offered in schools, types of group interventions, strategies to use in forming groups, and how to collaborate with others in the school. Because leading groups in schools is a specialized skill, the…

Automorphisms of free groups with boundaries

DEFF Research Database (Denmark)

A. Jensen, Craig; Wahl, Nathalie

2004-01-01

The automorphisms of free groups with boundaries form a family of groups A_{n,k} closely related to mapping class groups, with the standard automorphisms of free groups as A_{n,0} and (essentially) the symmetric automorphisms of free groups as A_{0,k}. We construct a contractible space L_{n,k} on......The automorphisms of free groups with boundaries form a family of groups A_{n,k} closely related to mapping class groups, with the standard automorphisms of free groups as A_{n,0} and (essentially) the symmetric automorphisms of free groups as A_{0,k}. We construct a contractible space L......_{n,k} on which A_{n,k} acts with finite stabilizers and finite quotient space and deduce a range for the virtual cohomological dimension of A_{n,k}. We also give a presentation of the groups and calculate their first homology group....

Comparing group deliberation to other forms of preference aggregation in valuing ecosystem services

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Mackenzie B. Murphy

2017-12-01

Full Text Available Deliberative methods for valuing ecosystem services are hypothesized to yield group preferences that differ systematically from those that would be obtained through calculative aggregation of the preferences of participating individuals. We tested this hypothesis by comparing the group consensus results of structured deliberations against a variety of aggregation methods applied to individual participant preferences that were elicited both before and after the deliberations. Participants were also asked about their perceptions of the deliberative process, which we used to assess their ability to detect preference changes and identify the causes of any changes. For five of the seven groups tested, the group consensus results could not have been predicted from individual predeliberation preferences using any of the aggregation rules. However, individual postdeliberation preferences could be used to reconstruct the group preferences using consensual and rank-based aggregation rules. These results imply that the preferences of participants changed over the course of the deliberation and that the group preferences reflected a broad consensus on overall rankings rather than simply the pairwise preferences of the majority. Changes in individual preferences seem to have gone largely unnoticed by participants, as most stated that they did not believe their preferences had substantially changed. Most participants were satisfied with the outcome of the deliberation, and their degree of satisfaction was correlated with the feeling that their opinion was heard and that they had an influence on the outcome. Based on our results, group deliberation shows promise as a means of generating ecosystem service valuations that reflect a consensus opinion rather than simply a collection of personal preferences.

E-groups training

CERN Multimedia

HR Department

2012-01-01

There will be an e-groups training course on 16 March 2012 which will cover the main e-groups functionalities i.e.: creating and managing e-groups, difference between static and dynamic e-groups, configuring posting restrictions and archives, examples of where e-groups can be used in daily work. Even if you have already worked with e-groups, this may be a good opportunity to learn about the best practices and security related recommendations when using e-groups. You can find more details as well as enrolment form for the training (it’s free) here. The number of places is limited, so enrolling early is recommended.   Technical Training Tel. 72844

Comparison of arch forms between Turkish and North American

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Ahmet A. Celebi

2016-04-01

Full Text Available ABSTRACT Objective: The aim of this study was to clarify the morphological differences in the mandibular arches of Turkish and North American white subjects. Methods: The sample included 132 Turkish (34 Class I, 58 Class II, and 40 Class III and 160 North American (60 Class I, 50 Class II, and 50 Class III subjects. The most facial portion of 13 proximal contact areas was digitized from photocopied images of patients' mandibular dental arches. Clinical bracket points were calculated for each tooth based on mandibular tooth thickness data. Four linear and two proportional measurements were taken. The subjects were grouped according to arch form types (tapered, ovoid and square in order to have frequency distribution compared between ethnic groups in each Angle classification. Results: The Turkish group showed significantly lower molar depth and more significant molar width-depth (W/D ratio in all three Angle classifications. On the other hand, the Turkish group also showed a significantly larger intercanine width in Class III malocclusion and intermolar width in Class II malocclusion. The most frequent arch forms seen were the ovoid arch form in the Turkish group and the tapered form in the white group. Conclusions: Our results demonstrate that when treating Turkish patients, one should expect to use preformed ovoid arch form orthodontic wires in a significant percentage of patients.

What Is a Group? Young Children’s Perceptions of Different Types of Groups and Group Entitativity

Science.gov (United States)

Plötner, Maria; Over, Harriet; Carpenter, Malinda; Tomasello, Michael

2016-01-01

To date, developmental research on groups has focused mainly on in-group biases and intergroup relations. However, little is known about children’s general understanding of social groups and their perceptions of different forms of group. In this study, 5- to 6-year-old children were asked to evaluate prototypes of four key types of groups: an intimacy group (friends), a task group (people who are collaborating), a social category (people who look alike), and a loose association (people who coincidently meet at a tram stop). In line with previous work with adults, the vast majority of children perceived the intimacy group, task group, and social category, but not the loose association, to possess entitativity, that is, to be a ‘real group.’ In addition, children evaluated group member properties, social relations, and social obligations differently in each type of group, demonstrating that young children are able to distinguish between different types of in-group relations. The origins of the general group typology used by adults thus appear early in development. These findings contribute to our knowledge about children's intuitive understanding of groups and group members' behavior. PMID:27010484

Between-group competition elicits within-group cooperation in children

Science.gov (United States)

Majolo, Bonaventura; Maréchal, Laëtitia

2017-02-01

Aggressive interactions between groups are frequent in human societies and can bear significant fitness costs and benefits (e.g. death or access to resources). During between-group competitive interactions, more cohesive groups (i.e. groups formed by individuals who cooperate in group defence) should out-perform less cohesive groups, other factors being equal (e.g. group size). The cost/benefit of between-group competition are thought to have driven correlated evolution of traits that favour between-group aggression and within-group cooperation (e.g. parochial altruism). Our aim was to analyse whether the proximate relationship between between-group competition and within-group cooperation is found in 3-10 years old children and the developmental trajectory of such a relationship. We used a large cohort of children (n = 120) and tested whether simulated between-group competition increased within-group cooperation (i.e. how much of a resource children were giving to their group companions) in two experiments. We found greater within-group cooperation when groups of four children were competing with other groups then in the control condition (no between-group competition). Within-group cooperation increased with age. Our study suggests that parochial altruism and in-group/out-group biases emerge early during the course of human development.

Phenyl N-phenylcarbamate

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Durre Shahwar

2009-06-01

Full Text Available In the title compound, C13H11NO2, the aromatic rings are oriented at a dihedral angle of 42.52 (12°. The crystal structure is stabilized by intermolecular N—H...O hydrogen bonds, which form infinite one-dimensional polymeric chains extending along the a axis. C—H...π interactions between the aromatic rings are also present.

(E-3-(4-Bromophenyl-1-(3,4-dichlorophenylprop-2-en-1-one

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Rajni Kant

2009-04-01

Full Text Available The molecule of the title compound, C15H9BrCl2O, is shown to be the E isomer, with the 3,4-dichlorobenzoyl and p-bromophenyl substituents in trans positions with respect to the chalcone olefin bond. The molecule is non-planar, the two aromatic rings forming a dihedral angle of 49.58 (1°.

The origin of a coarse lithic breccia in the 34 ka caldera-forming Sounkyo eruption, Taisetsu volcano group, central Hokkaido, Japan

Science.gov (United States)

Yasuda, Y.; Suzuki-Kamata, K.

2018-05-01

The 34 ka Sounkyo eruption produced 7.6 km3 of tephra ( 5 km3 DRE) as fallout, ignimbrite, and lithic breccia units, forming a small, 2-km-diameter summit caldera in the Taisetsu volcano group, Japan. The Sounkyo eruption products are made up of five eruptive units (SK-A to -E) in proximal regions, corresponding to the distal deposits, a 1- to 2-m-thick pumice fallout and the Px-type ignimbrite up to 220 m thick. The eruption began with a fallout phase, producing unstable low eruption columns during the earlier phase to form a 27-m-thick, unstratified and ungraded, coarse lithic breccia (SK-C). The failure in turn choked the conduit, and then the eruption stopped. After a short eruptive hiatus, the eruption resumed with a short-lived fall phase, establishing an eruption column up to 16 km high and producing a <6-m-thick scoria fallout (SK-D). Finally, the eruption ended with the generation of PDCs by eruption column collapse to form a 5- to 15-m-thick ignimbrite in the proximal area (SK-E). Volume relationships between the caldera, ejected magma, and ejected lithic fragments suggest that the caldera was not essentially formed by caldera collapse but, instead, by vent widening as a consequence of explosive erosion and failure of the shallow conduit. The dominance of shallow-origin volcanic rocks in the lithic fraction throughout the Sounkyo eruption products implies the development of a flaring funnel-shaped vent. Hence, the occurrence of lithic breccias within small caldera-forming eruption products does not necessarily reflect either the existence or the timing of caldera collapse, as commonly assumed in literature. Lithic breccias commonly overlie climactic ignimbrite/fallout deposits in small caldera-forming eruptions, and an alternative explanation is that this reflects the collapse of the shallow conduit after an eruption climax, whose walls had been highly fractured and had become unstable owing to progressive erosion.

Protest behavior: Individual and group factors

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Agadullina E.R.

2014-12-01

Full Text Available Normative and nonnormative collective actions are the consequence of differences in estimation of political situation. The article regards the predictors in selection of normative (participation in meetings, signing petitions, etc. vs. nonnormative (strike, violent actions, etc. forms of protest behavior (perception of unfairness, self-efficacy, social identity, ideas of out-group. The carried out analysis showed that high self-efficacy, idea of out-group members as equal participants of interaction and experiencing of emotion of anger lead to the choice of various normative protest behavior. Low self-efficacy, steady social identity (including politicized identity, experiencing the emotion of contempt to out-group members often lead to choice of nonnormative forms. In conclusion the article regards the link of various predictors with the choice of individual and group forms of protest and analyzes the possible directions for further empirical studies.

4-[(3-Hydroxyanilino(phenylmethylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H-one

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Keraghel Saida

2012-06-01

Full Text Available In the title compound, C23H19N3O2, the dihedral angles formed by the pyrazolone ring with the three benzene rings are 30.91 (6, 60.96 (4 and 57.01 (4°. The ligand is in the enamine–keto form and its structure is stabilized by an intramolecular N—H...O hydrogen bond. In the crystal, O—H...N hydrogen bonds link molecules into chains parallel to [01-1].

Crystal structure of rubidium methyl-diazo-tate.

Science.gov (United States)

Grassl, Tobias; Korber, Nikolaus

2017-02-01

The title compound, Rb + ·H 3 CN 2 O - , has been crystallized in liquid ammonia as a reaction product of the reductive ammonolysis of the natural compound streptozocin. Elemental rubidium was used as reduction agent as it is soluble in liquid ammonia, forming a blue solution. Reductive bond cleavage in biogenic materials under kinetically controlled conditions offers a new approach to gain access to sustainably produced raw materials. The anion is nearly planar [dihedral angle O-N-N-C = -0.4 (2)°]. The Rb + cation has a coordination number of seven, and coordinates to five anions. One anion is bound via both its N atoms, one by both O and N, two anions are bound by only their O atoms, and the last is bound via the N atom adjacent to the methyl group. The diazo-tate anions are bridged by cations and do not exhibit any direct contacts with each other. The cations form corrugated layers that propagate in the (-101) plane.

Ethyl (E-2-(2,7-dimethyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-4-ylideneacetate

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Oulemda Bassou

2017-02-01

Full Text Available In the title compound, C14H14O5, the two heterocyclic rings are coplanar (r.m.s. deviation = 0.008 Å, with the largest deviation from the mean plane being 0.012 (1 Å. The mean plane through the acetate group is inclined slightly with respect to the oxopyrano[4,3-b]pyran-4-yl system, as indicated by the dihedral angle of 1.70 (7° between them. Two intramolecular hydrogen bonds, completing S(6 ring motifs, are observed in the molecule. In the crystal, molecules are linked by weak C—H...O hydrogen bonds involving the same acceptor atom, forming chains propagating along the c-axis direction and enclosing R21(6 ring motifs. The chains are linked via offset π–π interactions [intercentroid distance = 3.622 (1 Å], involving inversion-related oxopyrano[4,3-b]pyran-4-yl ring systems, forming slabs parallel to the bc plane.

3,3′-Bis(quinolin-8-yl-1,1′-[4,4′-methylenebis(4,1-phenylene]diurea

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Avijit Pramanik

2012-01-01

Full Text Available The title compound, C33H26N6O2, contains two 3-(quinolin-8-ylurea groups linked to a diphenylmethane. The asymmetric unit contains two molecules, A and B. Each quinoline plane is essentially parallel to the attached urea unit [dihedral angles = 8.97 (18 and 8.81 (19 in molecule A and 18.47 (18 and 4.09 (19° in molecule B]. The two benzene rings are twisted, making dihedral angles of 81.36 (8° in A and 87.20 (9° in B. The molecular structures are stabilized by intramolecular N—H...N hydrogen bonds. In the crystal, each urea O atom is involved in two N—H...O hydrogen bonds, generating two interpenetrating three-dimensional sets of molecules.

Hidden Genetic Diversity in an Asexually Reproducing Lichen Forming Fungal Group.

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Ruth Del-Prado

Full Text Available Asexual species with vegetative propagation of both symbiont partners (soredia in lichens may harbor lower species diversity because they may indeed represent evolutionary dead ends or clones. In this study we aim to critically examine species boundaries in the sorediate lichen forming fungi Parmotrema reticulatum-Parmotrema pseudoreticulatum complex applying coalescent-based approaches and other recently developed DNA-based methods. To this end, we gathered 180 samples from Africa, Asia, Australasia, Europe, North and South America and generated sequences of internal transcribed spacer of nuclear ribosomal DNA (ITS and DNA replication licensing factor MCM7 (MCM7. The dataset was analysed using different approaches such as traditional phylogeny-maximum likelihood and Bayesian-genetic distances, automatic barcode gap discovery and coalescent-based methods-PTP, GMYC, spedeSTEM and *Beast-in order to test congruence among results. Additionally, the divergence times were also estimated to elucidate diversification events. Delimitations inferred from the different analyses are comparable with only minor differences, and following a conservative approach we propose that the sampled specimens of the P. reticulatum-P. pseudoreticulatum complex belong to at least eight distinct species-level lineages. Seven are currently classified under P. reticulatum and one as P. pseudoreticulatum. In this work we discuss one of only few examples of cryptic species that have so far been found in sorediate reproducing lichen forming fungi. Additionally our estimates suggest a recent origin of the species complex-during the Miocene. Consequently, the wide distribution of several of the cryptic species has to be explained by intercontinental long-distance dispersal events.

Exploiting Symmetry on Parallel Architectures.

Science.gov (United States)

Stiller, Lewis Benjamin

1995-01-01

This thesis describes techniques for the design of parallel programs that solve well-structured problems with inherent symmetry. Part I demonstrates the reduction of such problems to generalized matrix multiplication by a group-equivariant matrix. Fast techniques for this multiplication are described, including factorization, orbit decomposition, and Fourier transforms over finite groups. Our algorithms entail interaction between two symmetry groups: one arising at the software level from the problem's symmetry and the other arising at the hardware level from the processors' communication network. Part II illustrates the applicability of our symmetry -exploitation techniques by presenting a series of case studies of the design and implementation of parallel programs. First, a parallel program that solves chess endgames by factorization of an associated dihedral group-equivariant matrix is described. This code runs faster than previous serial programs, and discovered it a number of results. Second, parallel algorithms for Fourier transforms for finite groups are developed, and preliminary parallel implementations for group transforms of dihedral and of symmetric groups are described. Applications in learning, vision, pattern recognition, and statistics are proposed. Third, parallel implementations solving several computational science problems are described, including the direct n-body problem, convolutions arising from molecular biology, and some communication primitives such as broadcast and reduce. Some of our implementations ran orders of magnitude faster than previous techniques, and were used in the investigation of various physical phenomena.

4,4′-[Thiophene-2,5-diylbis(ethyne-2,1-diyl]dibenzonitrile

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Kari Rissanen

2008-04-01

Full Text Available In the solid state, the title compound, C22H10N2S, forms centrosymmetric dimers by pairs of non-classical C—H...S hydrogen bonds linking approximately coplanar molecules. The benzene ring involved in this interaction makes a dihedral angle of only 7.21 (16° with the thiophene ring, while the other benzene ring is twisted somewhat out of the plane, with a dihedral angle of 39.58 (9°. The hydrogen-bonded dimers stack on top of each other with an interplanar spacing of 3.44 Å. C—H...N hydrogen bonds link together stacks that run in approximately perpendicular directions. Each molecule thus interacts with 12 adjacent molecules, five of them approaching closer than the sum of the van der Waals radii for the relevant atoms. Optimization of the inter-stack contacts contributes to the non-planarity of the molecule.

Crystal structure of 3-{5-[3-(4-fluorophenyl-1-isopropyl-1H-indol-2-yl]-1H-pyrazol-1-yl}indolin-2-one ethanol monosolvate

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Md. Lutfor Rahman

2016-03-01

Full Text Available The title indolin-2-one compound, C28H23FN4O·C2H6O, crystallizes as a 1:1 ethanol solvate. The ethanol molecule is disordered over two positions with refined site occupancies of 0.560 (14 and 0.440 (14. The pyrazole ring makes dihedral angles of 84.16 (10 and 85.33 (9° with the indolin-2-one and indole rings, respectively, whereas the dihedral angle between indolin-2-one and indole rings is 57.30 (7°. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, forming an inversion molecule–solvate 2:2 dimer with R44(12 ring motifs. The crystal structure is consolidated by π–π interaction between pairs of inversion-related indolin-2-one rings [interplanar spacing = 3.599 (2 Å].

Summer School and Conference : Computations with Modular Forms

CERN Document Server

Wiese, Gabor

2014-01-01

This volume contains original research articles, survey articles and lecture notes related to the Computations with Modular Forms 2011 Summer School and Conference, held at the University of Heidelberg. A key theme of the Conference and Summer School was the interplay between theory, algorithms and experiment. The 14 papers offer readers both, instructional courses on the latest algorithms for computing modular and automorphic forms, as well as original research articles reporting on the latest developments in the field. The three Summer School lectures provide an introduction to modern algorithms together with some theoretical background for computations of and with modular forms, including computing cohomology of arithmetic groups, algebraic automorphic forms, and overconvergent modular symbols. The 11 Conference papers cover a wide range of themes related to computations with modular forms, including lattice methods for algebraic modular forms on classical groups, a generalization of the Maeda conjecture, ...

What Makes a "Good Group"? Exploring the Characteristics and Performance of Undergraduate Student Groups

Science.gov (United States)

Channon, S. B.; Davis, R. C.; Goode, N. T.; May, S. A.

2017-01-01

Group work forms the foundation for much of student learning within higher education, and has many educational, social and professional benefits. This study aimed to explore the determinants of success or failure for undergraduate student teams and to define a "good group" through considering three aspects of group success: the task, the…

Ethyl 4-chloro-2′-fluoro-3-hydroxy-5-methylbiphenyl-2-carboxylate

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Muhammad Adeel

2011-09-01

Full Text Available In the title compound, C16H14ClFO3, the dihedral angle between the mean planes of the two benzene rings is 71.50 (5°. Due to an intramolecular O—H...O hydrogen bond between the hydroxy group and the carbonyl O atom of the ethyl ester group, the ethyl ester group lies within the ring plane. The crystal structure is consolidated by intermolecular C—H...O and C—H...F interactions.

Biomolecular Chemistry of Isopropyl Fibrates

Science.gov (United States)

Rath, Niharika; Kotheimer, Amenda; Miller, Chad; Zeller, Matthias; Rath, Nigam P.

2012-01-01

Isopropyl 2-[4-(4-chlorobenzoyl)-phenoxy]-2-methylpropanoic acid and isopropyl 2-(4-chlorophenoxy)-2-methylpropanoate, also known as fenofibrate and isopropyl clofibrate, are hypolipidemic agents of the fibrate family. In a previously reported triclinic structure of fenofibrate (polymorph I) the methyl groups of the isopropyl moiety (iPr) are located symmetrically about the carboxylate group. We report a new monoclinic form (polymorph II) of fenofibrate and a first structural description of isopropyl clofibrate, and in these the methyl groups are placed asymmetrically about the carboxylate group. In particular the dihedral (torsion) angle between the hydrogen atom on the secondary C and the C atom of the carboxyl group makes a 2.74° angle about the ester O-C bond in the symmetric fenofibrate structure of polymorph I, whereas the same dihedral angle is 45.94° in polymorph II and -30.9° in the crystal structure of isopropyl clofibrate. Gas phase DFT geometry minimizations of fenofibrate and isopropyl clofibrate result in lowest energy conformations for both molecules with a value of about ± 30° for this same angle between the O=C-O-C plane and the C-H bond of the iPr group. A survey of crystal structures containing an iPr ester group reveals that the asymmetric conformation is predominant. Although the hydrogen atom on the secondary C atom of the isopropyl group is located at a comparable distance from the carbonyl oxygen in the symmetric and asymmetric fenofibrate (2.52 and 2.28 Å) and the isopropyl clofibrate (2.36 Å) structures, this hydrogen atom participates in a puckered five membered ring arrangement in the latter two that is unlike the planar arrangement found in symmetric fenofibrate (polymorph I). Polar molecular surface area (PSA) values indicate fenofibrate and isopropyl clofibrate are less able to act as acceptors of hydrogen bonds than their corresponding acid derivatives. Surface area calculations show dynamic polar molecular surface area (PSAd

9-Furfurylidene-2,3-dimethyl-6,7,8,9-tetrahydro-4H-thieno[2′,3′:4,5]pyrimidino[1,2-a]pyridin-4-one

Directory of Open Access Journals (Sweden)

Khusnutdin M. Shakhidoyatov

2010-03-01

Full Text Available The title compound, C17H16N2O2S, was obtained by condensation of 2,3-dimethylthieno[2′,3′:4,5]pyrimidino[1,2-a]pyridin-4-one with furfural in the presence of sodium hydroxide. One of the methylene groups of the tetrahydropyrido ring is disordered over two positions in a 0.87 (1:0.13 (1 ratio. The thieno[2,3-d]pyrimidin-4-one unit and the furan ring are both planar (r.m.s. deviation = 0.535 Å, and coplanar with each other, forming a dihedral angle of 5.4 (1°. Four weak intermolecular hydrogen bonds (C—H...O and C—H...N are observed in the structure, which join molecules into a network parallel to (101.

Narrowband NIR-Induced In Situ Generation of the High-Energy Trans Conformer of Trichloroacetic Acid Isolated in Solid Nitrogen and its Spontaneous Decay by Tunneling to the Low-Energy Cis Conformer

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R. F. G. Apóstolo

2015-12-01

Full Text Available The monomeric form of trichloroacetic acid (CCl3COOH; TCA was isolated in a cryogenic nitrogen matrix (15 K and the higher energy trans conformer (O=C–O–H dihedral: 180° was generated in situ by narrowband near-infrared selective excitation the 1st OH stretching overtone of the low-energy cis conformer (O=C–O–H dihedral: 0°. The spontaneous decay, by tunneling, of the generated high-energy conformer into the cis form was then evaluated and compared with those observed previously for the trans conformers of acetic and formic acids in identical experimental conditions. The much faster decay of the high-energy conformer of TCA compared to both formic and acetic acids (by ~35 and ca. 25 times, respectively was found to correlate well with the lower energy barrier for the trans→cis isomerization in the studied compound. The experimental studies received support from quantum chemistry calculations undertaken at the DFT(B3LYP/cc-pVDZ level of approximation, which allowed a detailed characterization of the potential energy surface of the molecule and the detailed assignment of the infrared spectra of the two conformers.

Quantum group and Manin plane related to a coloured braid group representation

International Nuclear Information System (INIS)

Basu Mallick, B.

1993-07-01

By considering 'coloured' braid group representation we have obtained a quantum group, which reduces to the standards GL q (2) and GL pq (2) cases at some particular limits of the 'colour' parameters. In spite of quite complicated nature, all of these new quantum group relations can be expressed neatly in the Heisenberg-Weyl form, for a nontrivial choice of the basis elements. Furthermore, it is possible to associate invariant Manin planes, parametrized by the 'colour' variables, with such quantum group structure. (author). 26 refs

[Factors forming opnion on marijuana legalization in Poland among group of students from medical and technical college faculty].

Science.gov (United States)

Suwała, Małgorzata; Gerstenkorn, Andrzej; Szewczyk, Anna

2015-01-01

Marijuana is the most popular illegal drug in the world. In 2010 17.6% of polish adult population (age 15-64) and 37.3% of youth (age 17-18) declared use of marijuana at least once in their lifetime. Recent years in Poland brought back public discussion regarding decriminalization and legalization of marijuana. The main goal of the study was to reveal the opinion about legalization of marijuana in Poland among students of medical and technical faculty in correlation with chosen socio-demographic factors, college major, attitude to tobacco smoking, use of drugs and religious practice. Study included 230 students (110 from Medical University of Lodz and 120 from Technical University of Lodz). Women consisted on 56.1% of surveyed and men on 43.9%. Study used audit survey as a research method. Results. 40.4% of students considered marijuana as "soft" drug and in majority (65.7%) are convinced that it is not addictive. The main part of studied group (83%) claimed that marijuana is easily accessible in Poland. The majority of the group (38.75%) was against marijuana legalization, a little bit less (35.2%) approved its legalization in Poland and 26.1% had no opinion. Type of college faculty had not been detected as a factor influencing support for legalization. Important factors influencing positive opinion on legalization was: living in the city, tobacco smoking, socializing with legalization supporters, lack of regular religious practice, drug use. CONCLUSION. Young people's diversified opinion regarding legalization of marijuana in Poland should encourage further discussion. Educational and preventive activities within different social groups are necessary to form a conscious opinion on legalization of marijuana in Poland based on the knowledge of actual scientific facts.

2-Hydroxy-4-(prop-2-ynyloxybenzaldehyde

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D. Velmurugan

2013-01-01

Full Text Available The asymmetric unit of the title compound, C10H8O3, contains two independent molecules, both of which are almost planar (r.m.s deviations for all non-H atoms of 0.044 and 0.053 Å. The dihedral angles between the benzene ring and the prop-1-yne group are 3.47 (1 and 3.07 (1° in the two molecules, and the prop-1-yne groups adopt extended conformations. In each molecule, an intramolecular O—H...O hydrogen bond involving the OH and aldehyde substituents forms an S(6 ring. In the crystal, molecules are linked into cyclic centrosymmetric dimers via C—H...O hydrogen bonds, generating R22(14 ring motifs. The crystal structure is further stabilized by aromatic π–π stacking interactions between the benzene rings [centroid–centroid distances = 3.813 (2 and 3.843 (2 Å

Reliability and validity of Short Form 36 Version 2 to measure health perceptions in a sub-group of individuals with fatigue.

Science.gov (United States)

Davenport, Todd E; Stevens, Staci R; Baroni, Katie; Van Ness, J Mark; Snell, Christopher R

2011-01-01

To determine the validity and reliability of Short Form 36 Version 2 (SF36v2) in sub-groups of individuals with fatigue. Thirty subjects participated in this study, including n = 16 subjects who met case definition criteria for chronic fatigue syndrome (CFS) and n = 14 non-disabled sedentary matched control subjects. SF36v2 and Multidimensional Fatigue Inventory (MFI-20) were administered before two maximal cardiopulmonary exercise tests (CPETs) administered 24 h apart and an open-ended recovery questionnaire was administered 7 days after CPET challenge. The main outcome measures were self-reported time to recover to pre-challenge functional and symptom status, frequency of post-exertional symptoms and SF36v2 sub-scale scores. Individuals with CFS demonstrated significantly lower SF36v2 and MFI-20 sub-scale scores prior to CPET. Between-group differences remained significant post-CPET, however, there were no significant group by test interaction effects. Subjects with CFS reported significantly more total symptoms (p validity to identify subjects who recovered from CPET challenge within 1 day and 7 days (p reliability and validity for clinical and research applications. Adequacy of sensitivity to change of SF36v2 as a result of a fatiguing stressor should be the subject of additional study.

On the Choice Address Forms: Intimate Address Forms as In-Group Identity Markers of Black South Africans in "Invictus" Movie

Science.gov (United States)

Prihantoro

2012-01-01

"Invictus" is a movie which is adapted from a true story of how the South African President, Nelson Mandela, tried to unite South Africa by supporting the national rugby team, Springbok, which used to be the symbol of Apartheid. His relation with other characters in this movie is reflected from the address forms and the choice is…

Piperazin-1-ium 4-aminobenzoate monohydrate

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P. Sivakumar

2016-05-01

Full Text Available The asymmetric unit of the title hydrated salt, C4H11N2+·C7H6NO2−·H2O, contains a piperazin-1-ium cation, a 4-aminobenzoate anion and a water molecule. One NH group of the piperazine ring is protonated and this ring adopts a chair conformation. The anion of this salt is generated by deprotonation of the OH group of the carboxylic acid substituent of 4-aminobenzoic acid. The benzene ring makes a dihedral angle of 2.6 (2° with the carboxylate substituent. The anion and the solvent water molecule are linked by an N—H...O hydrogen bond. Additional N—H...O and O—H...O hydrogen bonds connect adjacent anions through the water molecules, generating a two-dimensional network parallel to (100, forming R33(12 ring motifs. Adjacent cations are linked by N—H...N hydrogen bonds into infinite chains along (001. These chains are linked to the two-dimensional network of anions and water molecules by another N—H...O hydrogen bond, forming a three-dimensional network.

(E-3-[5-(Diphenylaminothiophen-2-yl]-1-(pyridin-3-ylprop-2-en-1-one

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Rui Li

2013-09-01

Full Text Available In the title compound, C24H18N2OS, the pyridine and the two phenyl rings are oriented at dihedral angles of 10.1 (5, 71.7 (6 and 68.7 (5°, respectively, to the central thiophene ring. In the crystal, pairs of weak C—H...O hydrogen bonds link inversion-related molecules, forming dimers. The dimers are linked by further weak C—H...O hydrogen bonds, forming chains running along the a-axis direction.

Emergence of interest groups on hazardous waste siting: how do they form and survive

International Nuclear Information System (INIS)

Williams, R.G.; Payne, B.A.

1985-01-01

This paper discusses the two components of the facilitative setting that are important for group formation. The first component, the ideological component, provides the basic ideas that are adopted by the emerging group. The ideological setting for group formation is produced by such things as antinuclear news coverage and concentration of news stories on hazardous waste problems, on ideas concerning the credibility of the federal government, and on the pervasivensee of ideas about general environmental problems. The organizational component of the facilitative setting provides such things as leadership ability, flexible time, resources, and experience. These are important for providing people, organization, and money to achieve group goals. By and large, the conditions conducive to group formation, growth, and survival are outside the control of decision-makers. Agencies and project sponsors are currently caught in a paradox. Actively involving the public in the decision-making process tends to contribute to the growth and survival of various interest groups. Not involving the public means damage to credibility and conflict with values concerning participatory democracy. Resolution in this area can only be achieved when a comprehensive, coordinated national approach to hazardous waste management emerges. 26 refs

On orbits and admissible subalgebras for the PR groups

International Nuclear Information System (INIS)

Lebedenko, V.M.

1977-01-01

The PR-groups (Lie groups with commutation relations of [Hsub(i),Hsub(0)] = rsub(ij)Hsub(i) (i< j)-type) are investigated within the Kirillov orbit method. Orbits for all the PR-groups are constructed in a general form. For some classes of PR-groups orbits and admissible subalgebras are obtained in an explicit form

3-Methyl-4-(3-methylphenyl-5-(2-pyridyl-4H-1,2,4-triazole

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Dun-Ru Zhu

2009-05-01

Full Text Available In the molecule of the title compound, C15H14N4, the triazole ring is oriented at dihedral angles of 30.8 (2 and 67.4 (2° with respect to the pyridine and benzene rings, respectively. The crystal structure is stabilized by C—H...N hydrogen-bonding interactions, forming chains of molecules along [overline{1}01].

N-(4-Methoxyphenyl-4-methylbenzenesulfonamide

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Islam Ullah Khan

2011-01-01

Full Text Available In the title compound, C14H15NO3S, the dihedral angle between the aromatic rings is 59.39 (14° and the C—S—N—C torsion angle is −71.4 (2°. In the crystal, a supramolecular chain running along the b axis with a C(4 graph set is formed via N—H...O hydrogen bonds.

1,5-Bis(4-chlorophenyl-3-[4-(dimethylaminophenyl]pentane-1,5-dione

Directory of Open Access Journals (Sweden)

2009-03-01

Full Text Available In the title molecule, C25H23Cl2NO2, the central benzene ring forms dihedral angles of 81.88 (7 and 89.22 (7° with the two 4-chlorophenyl fragments. The crystal packing exhibits weak intermolecular C—H...O hydrogen bonds and π–π interactions [centroid–centroid distance 3.724 (3 Å].

2-[3-(4-Methoxyphenyl-1-phenyl-1H-pyrazol-5-yl]phenol

Directory of Open Access Journals (Sweden)

2009-03-01

Full Text Available The title compound, C22H18N2O2, was derived from 1-(2-hydroxyphenyl-3-(4-methoxyphenylpropane-1,3-dione. The central pyrazole ring forms dihedral angles of 16.83 (5, 48.97 (4 and 51.68 (4°, respectively, with the methoxyphenyl, phenyl and hydroxyphenyl rings. The crystal packing is stabilized by O—H...N hydrogen bonding.

1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H-one

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Mohamed El Hafi

2018-03-01

Full Text Available The title molecule, C6H6N4O, is essentially planar [dihedral angle between the rings = 0.46 (9°]. The crystal structure consists of sheets of molecules lying parallel to (\\overline{1}11 formed by a combination of N—H...O, C—H...O and C—H...H hydrogen bonds. The sheets are connected through π–π stacking interactions.

1,1′-Bicyclohexyl-1,1′-diyl 2,2′-bipyridine-3,3′-dicarboxylate

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Hoong-Kun Fun

2012-06-01

Full Text Available The title compound, C24H26N2O4, lies about a crystallographic twofold rotation axis. The cyclohexane rings adopts a chair conformation. The two pyridine rings form a dihedral angle of 41.02 (4°. In the crystal, molecules are linked via C—H...O and C—H...N hydrogen bonds into a layer parallel to the bc plane.

cis-Tetrachloridobis(1H-imidazole-κN3platinum(IV

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Vadim Yu. Kukushkin

2012-05-01

Full Text Available In the title complex, cis-[PtCl4(C3H4N22], the PtIV ion lies on a twofold rotation axis and is coordinated in a slightly distorted octahedral geometry. The dihedral angle between the imidazole rings is 69.9 (2°. In the crystal, molecules are linked by N—H...Cl hydrogen bonds, forming a three-dimensional network.

Safeguards and retrievability from waste forms

Energy Technology Data Exchange (ETDEWEB)

Danker, W.

1996-05-01

This report describes issues discussed at a session from the PLutonium Stabilization and Immobilization Workshop related to safeguards and retrievability from waste forms. Throughout the discussion, the group probed the goals of disposition efforts, particularly an understanding of the {open_quotes}spent fuel standard{close_quotes}, since the disposition material form derives from these goals. The group felt strongly that not only the disposition goals but safeguards to meet these goals could affect the material form. Accordingly, the Department was encouraged to explore and apply safeguards as early in the implementation process as possible. It was emphasized that this was particularly true for any planned use of existing facilities. It is much easier to build safeguards approaches into the development of new facilities, than to backfit existing facilities. Accordingly, special safeguards challenges are likely to be encountered, given the cost and schedule advantages offered by use of existing facilities.

2-Isopropyl-5-methylcyclohexyl quinoline-2-carboxylate

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E. Fazal

2014-01-01

Full Text Available In the title compound, C20H25NO2, the cyclohexyl ring adopts a slightly disordered chair conformation. The dihedral angle between the mean planes of the quinoline ring and the carboxylate group is 22.2 (6°. In the crystal, weak C—H...N interactions make chains along [010].

Pride, Shame and Group Identification

DEFF Research Database (Denmark)

Salice, Alessandro; Montes Sanchez, Alba

2016-01-01

into the way in which the notion of group identification can allow for an account of hetero-induced shame and pride, this paper attempts to achieve a sort of mutual enlightenment that brings to light not only an important and generally neglected form of self-conscious emotions, but also relevant features...... scenarios of shame and pride induced by others can be accommodated by taking seriously the consideration that, in such cases, the subject “group-identifies” with the other. This is the idea that, in feeling these forms of shame or pride, the subject is conceiving of herself as a member of the same group...... as the subject acting shamefully or in an admirable way. In other words, these peculiar emotive responses are elicited in the subject insofar as, and to the extent that, she is (or sees herself as being) a member of a group – the group to which those who act shamefully or admirably also belong. By looking...

A chemical approach for site-specific identification of NMR signals from protein side-chain NH3+ groups forming intermolecular ion pairs in protein–nucleic acid complexes

International Nuclear Information System (INIS)

Anderson, Kurtis M.; Nguyen, Dan; Esadze, Alexandre; Zandrashvili, Levani; Gorenstein, David G.; Iwahara, Junji

2015-01-01

Protein–nucleic acid interactions involve intermolecular ion pairs of protein side-chain and DNA or RNA phosphate groups. Using three protein–DNA complexes, we demonstrate that site-specific oxygen-to-sulfur substitution in phosphate groups allows for identification of NMR signals from the protein side-chain NH 3 + groups forming the intermolecular ion pairs. A characteristic change in their 1 H and 15 N resonances upon this modification (i.e., substitution of phosphate to phosphorodithioate) can represent a signature of an intermolecular ion pair. Hydrogen-bond scalar coupling between protein side-chain 15 N and DNA phosphorodithiaote 31 P nuclei provides direct confirmation of the intermolecular ion pair. The same approach is likely applicable to protein–RNA complexes as well

Coal forming conditions for coal seams and coal measures of the Heshan Group Upper Permian Series in Guangxi Province (part 1)

Energy Technology Data Exchange (ETDEWEB)

Li, Y.

1980-10-01

Coal forming conditions for the coal measures of the Heshan Group are discussed based on the analysis of the historical background and paleogeographical environment of the Permian in Guangxi Province. The roof, floor, and partings of the seams are composed of algal micritic limestone, therefore affirming that the central part of Guangxi Province in the late Permian was a typical epi-continental sea. The compensative deposit of algea on the carbonate platform in very shallow water created the conditions for the occurrence of the peat swamp and established the supra-tidal swampy facies. The environment for the accumulation of the major coal seams are analyzed. (In Chinese)

78 FR 46414 - Proposed Collection; Comment Request for Form 8916

Science.gov (United States)

2013-07-31

... 8916, Reconciliation of Schedule M-3 Taxable Income with Tax Return Taxable Income for Mixed Groups... internet, at [email protected] . SUPPLEMENTARY INFORMATION: Title: Reconciliation of Schedule M-3 Taxable Income with Tax Return Taxable Income for Mixed Groups. OMB Number: 1545-2062. Form Number: Form...

Effects of Form-Focused Instruction on the Learning of Relative Clauses

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Seyed Jalal Abdolmanafi (Rokni

2012-04-01

Full Text Available Problem Statement: Relativization is an important grammatical sub-system for second language learners. This study intended to explore the effects of different types of L2 instruction on the learning of English relative clauses by Persian learners.Purpose: The differential effects of the three types of treatment (i.e., Focus on FormS, Focus on Meaning, Focus on Form on the learning of English relativization was investigated.Methods: Intact university classes of English learners were divided into three groups receiving different forms of instruction. Accuracy of the target form was measured by two distinct tasks of sentence combining test and grammaticality judgment test.Findings and Results: The results of the two tests show improvement of all three groups, the focus on form treatment group outperformed the other two on both tests, however. This study also suggests that learners’ attention to detailed analysis of form facilitates the learning of relative clauses in this context.

Evaluation of final waste forms and recommendations for baseline alternatives to group and glass

Energy Technology Data Exchange (ETDEWEB)

Bleier, A.

1997-09-01

An assessment of final waste forms was made as part of the Federal Facilities Compliance Agreement/Development, Demonstration, Testing, and Evaluation (FFCA/DDT&E) Program because supplemental waste-form technologies are needed for the hazardous, radioactive, and mixed wastes of concern to the Department of Energy and the problematic wastes on the Oak Ridge Reservation. The principal objective was to identify a primary waste-form candidate as an alternative to grout (cement) and glass. The effort principally comprised a literature search, the goal of which was to establish a knowledge base regarding four areas: (1) the waste-form technologies based on grout and glass, (2) candidate alternatives, (3) the wastes that need to be immobilized, and (4) the technical and regulatory constraints on the waste-from technologies. This report serves, in part, to meet this goal. Six families of materials emerged as relevant; inorganic, organic, vitrified, devitrified, ceramic, and metallic matrices. Multiple members of each family were assessed, emphasizing the materials-oriented factors and accounting for the fact that the two most prevalent types of wastes for the FFCA/DDT&E Program are aqueous liquids and inorganic sludges and solids. Presently, no individual matrix is sufficiently developed to permit its immediate implementation as a baseline alternative. Three thermoplastic materials, sulfur-polymer cement (inorganic), bitumen (organic), and polyethylene (organic), are the most technologically developed candidates. Each warrants further study, emphasizing the engineering and economic factors, but each also has limitations that regulate it to a status of short-term alternative. The crystallinity and flexible processing of sulfur provide sulfur-polymer cement with the highest potential for short-term success via encapsulation. Long-term immobilization demands chemical stabilization, which the thermoplastic matrices do not offer. Among the properties of the remaining

Molecular engineering of D-A-π-A dyes with 2-(1,1-dicyanomethylene)rhodanine as an electron-accepting and anchoring group for dye-sensitized solar cells

International Nuclear Information System (INIS)

Mao, Jiangyi; Zhang, Xiaoyu; Liu, Shih-Hung; Shen, Zhongjin; Li, Xing; Wu, Wenjun; Chou, Pi-Tai; Hua, Jianli

2015-01-01

Graphical abstract: We designed and synthesized two new D-A-π-A dyes (RD-III and RD-IV) with 2-(1,1-dicyanomethylene) rhodanine (DCRD) as an electron-accepting and anchoring group. The theoretical calculation of dye/(TiO 2 ) 38 displayed that the angle between the molecule of RD-III and the surface of TiO 2 was only 31.84 0 in contrast to 97.16 0 for CA-III. This adsorption state can facilitate dye aggregation and charge recombination, resulting in a decrease of short circuit current density (J sc ) and open circuit voltage (V oc ). Further improvement has been successfully made by adding long alkoxy chains with large steric hindrance. After introducing the alkoxy chains of the benzothiadiazole unit, the dihedral angle between RD-IV and TiO 2 increased to 42.61 0 and the steric hindrance can inhibit dye aggregation and charge recombination. Therefore, higher photoelectric conversion efficiency of 5.53% was obtained with RD-IV in DSSC devices compared with 4.51% for DSSC based on RD-III. - Highlights: • We obtained two D-A-π-A dyes with 2-(1,1-dicyanomethylene) rhodanine as acceptor. • Introduction of octyloxy groups can increase the angle of dye/TiO 2 . • Octyloxy groups can inhibit dye aggregation and charge recombination effectively. • Higher power conversion efficiency of 5.53% was obtained with dye octyloxy group. - Abstract: The electron-accepting and anchoring group plays a significant role on the optical and electrochemical properties of an organic dye. They also affect the intramolecular charge transfer, the electron injection processes and the adsorption mode, hence the photostability of the dye on TiO 2 films. In this study, we have designed and synthesized two new D-A-π-A dyes (RD-III and RD-IV) with 2-(1,1-dicyanomethylene) rhodanine (DCRD) as electron-accepting and anchoring group. For comparison, an analogue of RD-III, namely CA-III, with cyanoacrylic acid (CA) as the acceptor was also prepared. We have carefully examined their optical and

Indole-3-thiouronium nitrate

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Martin Lutz

2008-01-01

Full Text Available In the title compound, C9H10N3S+·NO3−, the indole ring system and the thiouronium group are nearly perpendicular, with a dihedral angle of 88.62 (6°. Hydrogen bonding generates two-dimensional networks which are linked to each other via π stacking interactions of the indole groups [average inter-planar ring–ring distance of 3.449 (2 Å].

Crystal structure of 4-(4-chlorophenyl-6-(morpholin-4-ylpyridazin-3(2H-one

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Abdullah Aydın

2015-08-01

Full Text Available In the title compound, C14H14ClN3O2, the morpholine ring adopts a chair conformation, with the exocyclic N—C bond in an equatorial orientation. The 1,6-dihydropyridazine ring is essentially planar, with a maximum deviation of 0.014 (1 Å, and forms a dihedral angle of 40.16 (7° with the plane of the benzene ring. In the crystal, pairs of centrosymmetrically related molecules are linked into dimers via N—H...O hydrogen bonds, forming R22(8 ring motifs. The dimers are connected via C—H...O and C—H...Cl hydrogen bonds, forming a three-dimensional network. Aromatic π–π stacking interactions [centroid–centroid distance = 3.6665 (9 Å] are also observed. Semi-empirical molecular orbital calculations were carried out using the AM1 method. The calculated dihedral angles between the pyridizine and benzene rings and between the pyridizine and morpholine (all atoms rings are 34.49 and 76.96°, respectively·The corresponding values obtained from the X-ray structure determination are 40.16 (7 and 12.97 (9°, respectively. The morpholine ring of the title compound in the calculated gas-phase seems to have a quite different orientation compared to that indicated by the X-ray structure determination.

Meaningful traits for grouping plant species across arid ecosystems.

Science.gov (United States)

Bär Lamas, Marlene Ivonne; Carrera, A L; Bertiller, M B

2016-05-01

Grouping species may provide some degree of simplification to understand the ecological function of plants on key ecosystem processes. We asked whether groups of plant species based on morpho-chemical traits associated with plant persistence and stress/disturbance resistance reflect dominant plant growth forms in arid ecosystems. We selected twelve sites across an aridity gradient in northern Patagonia. At each site, we identified modal size plants of each dominant species and assessed specific leaf area (SLA), plant height, seed mass, N and soluble phenol concentration in green and senesced leaves at each plant. Plant species were grouped according with plant growth forms (perennial grasses, evergreen shrubs and deciduous shrubs) and plant morphological and/or chemical traits using cluster analysis. We calculated mean values of each plant trait for each species group and plant growth form. Plant growth forms significantly differed among them in most of the morpho-chemical traits. Evergreen shrubs were tall plants with the highest seed mass and soluble phenols in leaves, deciduous shrubs were also tall plants with high SLA and the highest N in leaves, and perennial grasses were short plants with high SLA and low concentration of N and soluble phenols in leaves. Grouping species by the combination of morpho-chemical traits yielded 4 groups in which species from one growth form prevailed. These species groups differed in soluble phenol concentration in senesced leaves and plant height. These traits were highly correlated. We concluded that (1) plant height is a relevant synthetic variable, (2) growth forms adequately summarize ecological strategies of species in arid ecosystems, and (3) the inclusion of plant morphological and chemical traits related to defenses against environmental stresses and herbivory enhanced the potential of species grouping, particularly within shrubby growth forms.

Bis(2-amino-1,3-benzothiazole-κN3dichloridozinc(II ethanol hemisolvate

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Young-Inn Kim

2012-02-01

Full Text Available In the title compound, [ZnCl2(C7H6N2S2]·0.5CH3CH2OH, the ZnII atom is coordinated by two N atoms of two 2-aminobenzothiazole ligands and two Cl atoms within a distorted tetrahedral geometry. The dihedral angle between the N/Zn/N and Cl/Zn/Cl planes is 86.22 (7°. The benzothiazole molecules are almost perpendicular to each other, forming a dihedral angle of 80.20 (8°. The molecular structure is stabilized by intramolecular N—H...Cl hydrogen bonds. In the crystal, intermolecular N—H...Cl hydrogen bonds link the molecules into a three-dimensional network. The SQUEEZE procedure in PLATON [Spek (2009. Acta Cryst. D65, 148–155] was used to model a disordered ethanol solvent molecule; the calculated unit-cell data allow for the presence of half of this molecule in the asymmetric unit.

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.

Future of energy managers groups

Energy Technology Data Exchange (ETDEWEB)

Henshaw, T.

1979-07-01

The objectives of the Energy Managers Groups, formed to provide a regular opportunity for industry and commerce to exchange views and experiences on energy conservation matters are discussed. Group procedure, liaison and cooperation, government support, and options for the future are discussed. (MCW)

4-Methoxy-3-nitrobiphenyl

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Xuqiang Chao

2012-01-01

Full Text Available In the title compound, C13H11NO3, the dihedral angle between the two benzene rings is 36.69 (2° and the nitro and methyoxy groups are oriented at 29.12 (14 and 2.14 (12° with respect to the benzene ring to which they are bonded.

2,6-Bis(2-hydroxyethyl-8b,8c-diphenylperhydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene-4,8-dithione

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Zihua Wang

2009-06-01

Full Text Available In the title molecule, C24H28N6O2S2, the dihedral angle between the aromatic ring planes is 42.2 (1°. In the crystal structure, the hydroxy groups are involved in O—H...S hydrogen bonding, which links the molecules into corrugated layers propagating parallel to the bc plane.

10-(Prop-2-ynyl-10H-phenothiazine

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Younas Aouine

2010-11-01

Full Text Available In the molecule of the title compound, C15H11NS, the butterfly angle between the two planes defined by the two wings of the phenothiazine unit is 33.5 (8°. The dihedral angles between the two benzene rings and the propynyl group are 85 (4 and 63 (4°.

Relation between photochromic properties and molecular structures in salicylideneaniline crystals.

Science.gov (United States)

Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji

2012-06-01

The crystal structures of the salicylideneaniline derivatives N-salicylidene-4-tert-butyl-aniline (1), N-3,5-di-tert-butyl-salicylidene-3-methoxyaniline (2), N-3,5-di-tert-butyl-salicylidene-3-bromoaniline (3), N-3,5-di-tert-butyl-salicylidene-3-chloroaniline (4), N-3,5-di-tert-butyl-salicylidene-4-bromoaniline (5), N-3,5-di-tert-butyl-salicylidene-aniline (6), N-3,5-di-tert-butyl-salicylidene-4-carboxyaniline (7) and N-salicylidene-2-chloroaniline (8) were analyzed by X-ray diffraction analysis at ambient temperature to investigate the relationship between their photochromic properties and molecular structures. A clear correlation between photochromism and the dihedral angle of the two benzene rings in the salicylideneaniline derivatives was observed. Crystals with dihedral angles less than 20° were non-photochromic, whereas those with dihedral angles greater than 30° were photochromic. Crystals with dihedral angles between 20 and 30° could be either photochromic or non-photochromic. Inhibition of the pedal motion by intra- or intermolecular steric hindrance, however, can result in non-photochromic behaviour even if the dihedral angle is larger than 30°.

(E-2-(4-Chlorophenoxy-N′-(pyridin-4-ylmethylideneacetohydrazide

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Xiao-jin Rao

2013-01-01

Full Text Available In the title compound, C14H12ClN3O2, the acylhydrazone base [C(=O—N—N=C] is essentially planar, with an r.m.s. deviation of 0.0095 Å, and makes a dihedral angle of 12.52 (10°with the pyridine ring. In the crystal, molecules are linked via pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(8 graph-set motif. The dimers are linked via C—H...π interactions forming chains along [101].

First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

Energy Technology Data Exchange (ETDEWEB)

Li, Yang; Tu, Xingchen; Wang, Hao; Hou, Shimin, E-mail: smhou@pku.edu.cn [Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871 (China); Sanvito, Stefano [School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2 (Ireland)

2015-04-28

The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green’s function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the binding energy increases following the increase of the number of carbon and hydrogen atoms constituting the PAH molecule. When we move to analyzing the electronic transport properties of molecular junctions with a six-carbon alkyne chain as the central molecule, the electronic efficiency of the graphene-PAH contacts is found to depend on the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the corresponding PAH anchoring group, rather than its size. To be specific, the smaller is the HOMO-LUMO gap of the PAH anchoring group, the higher is the electronic efficiency of the graphene-PAH contact. Although the HOMO-LUMO gap of a PAH molecule depends on its specific configuration, PAH molecules with similar atomic structures show a decreasing trend for their HOMO-LUMO gap as the number of fused benzene rings increases. Therefore, graphene-conjugated molecule-graphene junctions with high-binding and high-conducting graphene-PAH contacts can be realized by choosing appropriate PAH anchor groups with a large area and a small HOMO-LUMO gap.

First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

KAUST Repository

Li, Yang

2015-04-28

© 2015 AIP Publishing LLC. The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green\\'s function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the binding energy increases following the increase of the number of carbon and hydrogen atoms constituting the PAH molecule. When we move to analyzing the electronic transport properties of molecular junctions with a six-carbon alkyne chain as the central molecule, the electronic efficiency of the graphene-PAH contacts is found to depend on the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the corresponding PAH anchoring group, rather than its size. To be specific, the smaller is the HOMO-LUMO gap of the PAH anchoring group, the higher is the electronic efficiency of the graphene-PAH contact. Although the HOMO-LUMO gap of a PAH molecule depends on its specific configuration, PAH molecules with similar atomic structures show a decreasing trend for their HOMO-LUMO gap as the number of fused benzene rings increases. Therefore, graphene-conjugated molecule-graphene junctions with high-binding and high-conducting graphene-PAH contacts can be realized by choosing appropriate PAH anchor groups with a large area and a small HOMO-LUMO gap.

First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

KAUST Repository

Li, Yang; Tu, Xingchen; Wang, Hao; Sanvito, Stefano; Hou, Shimin

2015-01-01

© 2015 AIP Publishing LLC. The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the binding energy increases following the increase of the number of carbon and hydrogen atoms constituting the PAH molecule. When we move to analyzing the electronic transport properties of molecular junctions with a six-carbon alkyne chain as the central molecule, the electronic efficiency of the graphene-PAH contacts is found to depend on the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the corresponding PAH anchoring group, rather than its size. To be specific, the smaller is the HOMO-LUMO gap of the PAH anchoring group, the higher is the electronic efficiency of the graphene-PAH contact. Although the HOMO-LUMO gap of a PAH molecule depends on its specific configuration, PAH molecules with similar atomic structures show a decreasing trend for their HOMO-LUMO gap as the number of fused benzene rings increases. Therefore, graphene-conjugated molecule-graphene junctions with high-binding and high-conducting graphene-PAH contacts can be realized by choosing appropriate PAH anchor groups with a large area and a small HOMO-LUMO gap.

8-[(3-Phenyl-1,2,4-oxadiazol-5-ylmethoxy]quinoline monohydrate

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Shu-Yuan Bai

2013-07-01

Full Text Available In the title compound, C18H13N3O2·H2O, the oxadiazole ring forms dihedral angles 7.21 (10 and 21.25 (11° with the quinoline and benzene rings, respectively. The crystal structure features O—H...N hydrogen bonds and is further consolidated by C—H...O hydrogen-bonding interactions involving the water molecule of hydration.

4-(2-Fluoropyridin-5-ylphenol

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Fazal Elahi

2012-07-01

Full Text Available In the title compound, C11H8FNO, the aromatic rings are oriented at a dihedral angle of 31.93 (6°. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming C(9 chains propagating along the c-axis direction. There are aromatic π–π stacking interactions between the pyridine rings [centroid–centroid separation = 3.7238 (16 Å].

N-(2,4,6-Trimethylphenylformamide

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David C. Liles

2011-01-01

Full Text Available The title compound, C10H13NO, was obtained as the unexpected, almost exclusive, product in the attempted synthesis of a manganese(I–N-heterocyclic carbene (NHC complex. The dihedral angle between the planes of the formamide moiety and the aryl ring is 68.06 (10°. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming infinite chains along the c axis.

2,2′-[Biphenyl-2,2′-diylbis(oxy]diacetic acid monohydrate

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Kuldip Singh

2008-10-01

Full Text Available In the crystal structure of the title compound, C16H14O6·H2O, the dihedral angle between the benzene rings is 60.8 (3°. Molecules are linked through a bifurcated O—H...O hydrogen bond, forming a zigzag chain along the b axis. The chains are further linked by O—H...O hydrogen bonds mediated by water molecules.

cis-Tetra­chloridobis(1H-imidazole-κN 3)platinum(IV)

Science.gov (United States)

Bokach, Nadezhda A.; Kukushkin, Vadim Yu.; Izotova, Yulia A.; Usenko, Natalia I.; Haukka, Matti

2012-01-01

In the title complex, cis-[PtCl4(C3H4N2)2], the PtIV ion lies on a twofold rotation axis and is coordinated in a slightly distorted octa­hedral geometry. The dihedral angle between the imidazole rings is 69.9 (2)°. In the crystal, mol­ecules are linked by N—H⋯Cl hydrogen bonds, forming a three-dimensional network. PMID:22590070

2-(Dimethylaminoanthraquinone

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Zhuan Fei

2010-12-01

Full Text Available The molecule of the title compound, C16H13NO2, is almost planar, with a maximum deviation of 0.013 (2 Å from the best plane; the dihedral angle between the two aromatic rings is 1.06 (1°. In the crystal, molecules are linked through weak intramolecular C—H...O interactions, forming chains running parallel to [10overline{1}].

Resorcinol ninhydrin complex: 1,5,9-trihydroxy-8-oxatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(15,11,13-hexaen-16-one

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B. Sridhar

2012-05-01

Full Text Available In the title compound, C15H10O5, the cyclopentanone (r.m.s. deviation = 0.049 Å and oxolane (r.m.s. deviation = 0.048 Å rings make a dihedral angle of 67.91 (4°. An intramolecular O—H...O hydrogen bond is observed. In the crystal, molecules associate via O—H...O hydrogen bonds, forming a three-dimensional network.

Spatial and kinematic structure of Monoceros star-forming region

Science.gov (United States)

Costado, M. T.; Alfaro, E. J.

2018-05-01

The principal aim of this work is to study the velocity field in the Monoceros star-forming region using the radial velocity data available in the literature, as well as astrometric data from the Gaia first release. This region is a large star-forming complex formed by two associations named Monoceros OB1 and OB2. We have collected radial velocity data for more than 400 stars in the area of 8 × 12 deg2 and distance for more than 200 objects. We apply a clustering analysis in the subspace of the phase space formed by angular coordinates and radial velocity or distance data using the Spectrum of Kinematic Grouping methodology. We found four and three spatial groupings in radial velocity and distance variables, respectively, corresponding to the Local arm, the central clusters forming the associations and the Perseus arm, respectively.

Parallel Integer Factorization Using Quadratic Forms

National Research Council Canada - National Science Library

McMath, Stephen S

2005-01-01

.... In 1975, Daniel Shanks used class group infrastructure to modify the Morrison-Brillhart algorithm and develop Square Forms Factorization, but he never published his work on this algorithm or provided...

4-(4,4-Difluoro-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata-s-indacen-8-ylbenzonitrile

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Yuting Chen

2011-04-01

Full Text Available The title compound, C20H18BF2N3, contains one C9BN2 (Bodipy framework and one cyanobenzyl group. The Bodipy framework is essentially planar with a maximum deviation of 0.041 (2 Å. The introduction of two methyl groups at positions 1 and 7 of s-indacene in the Bodipy unit results in almost orthogonal configuration between the mean plane of the Bodipy unit and the cyanobenzyl group [dihedral angle = 89.78 (4°].

2-Isopropyl-4,7-dimethyl-1-nitronaphthalene

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Ahmed Benharref

2017-04-01

Full Text Available All the non-H atoms of the title compound, C15H17NO2, except the CH3 groups of the isopropyl unit and the O atoms of the nitro group, lie on a crystallographic mirror plane. The dihedral angle between the naphthalene plane and the nitro group is constrained to be 90° by symmetry. In the crystal, molecules are linked by π–π interactions [centroid–centroid separation = 3.6591 (4 Å] and stacked along the b-axis direction.

Unitary Representations of Gauge Groups

Science.gov (United States)

Huerfano, Ruth Stella

I generalize to the case of gauge groups over non-trivial principal bundles representations that I. M. Gelfand, M. I. Graev and A. M. Versik constructed for current groups. The gauge group of the principal G-bundle P over M, (G a Lie group with an euclidean structure, M a compact, connected and oriented manifold), as the smooth sections of the associated group bundle is presented and studied in chapter I. Chapter II describes the symmetric algebra associated to a Hilbert space, its Hilbert structure, a convenient exponential and a total set that later play a key role in the construction of the representation. Chapter III is concerned with the calculus needed to make the space of Lie algebra valued 1-forms a Gaussian L^2-space. This is accomplished by studying general projective systems of finitely measurable spaces and the corresponding systems of sigma -additive measures, all of these leading to the description of a promeasure, a concept modeled after Bourbaki and classical measure theory. In the case of a locally convex vector space E, the corresponding Fourier transform, family of characters and the existence of a promeasure for every quadratic form on E^' are established, so the Gaussian L^2-space associated to a real Hilbert space is constructed. Chapter III finishes by exhibiting the explicit Hilbert space isomorphism between the Gaussian L ^2-space associated to a real Hilbert space and the complexification of its symmetric algebra. In chapter IV taking as a Hilbert space H the L^2-space of the Lie algebra valued 1-forms on P, the gauge group acts on the motion group of H defining in an straight forward fashion the representation desired.

Valyl benzyl ester chloride

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Grzegorz Dutkiewicz

2010-02-01

Full Text Available In the title compound (systematic name: 1-benzyloxy-3-methyl-1-oxobutan-2-aminium chloride, C12H18NO2+·Cl−, the ester group is approximately planar, with a maximum deviation of 0.040 (2 Å from the least-squares plane, and makes a dihedral angle of 28.92 (16° with the phenyl ring. The crystal structure is organized by N—H...Cl hydrogen bonds which join the two components into a chain along the b axis. Pairs of chains arranged antiparallel are interconnected by further N—H...Cl hydrogen bonds, forming eight-membered rings. Similar packing modes have been observed in a number of amino acid ester halides with a short unit-cell parameter of ca 5.5 Å along the direction in which the chains run.

(Carbonato-κO,O')bis-(di-2-pyridyl-amine-κN,N')cobalt(III) bromide.

Science.gov (United States)

Czapik, Agnieszka; Papadopoulos, Christos; Lalia-Kantouri, Maria; Gdaniec, Maria

2011-04-01

In the title compound, [Co(CO(3))(C(10)H(9)N(3))(2)]Br, a distorted octa-hedral coordination of the Co(III) atom is completed by four N atoms of the two chelating di-2-pyridyl-amine ligands and two O atoms of the chelating carbonate anion. The di-2-pyridyl-amine ligands are nonplanar and the dihedral angles between the 2-pyridyl groups are 29.11 (9) and 37.15 (12)°. The coordination cation, which has approximate C(2) symmetry, is connected to the bromide ion via an N-H⋯Br(-) hydrogen bond. The ionic pair thus formed is further assembled into a dimer via N-H⋯O inter-actions about an inversion centre. A set of weaker C-H⋯O and C-H⋯Br(-) inter-actions connect the dimers into a three-dimensional network.

Crystal structures of (E-1-naphthaldehyde oxime and (E-phenanthrene-9-carbaldehyde oxime

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Jamal Lasri

2018-03-01

Full Text Available The aldoximes C11H9NO (I and C15H11NO (II, synthesized in ca 90% yield, by treatment of 1-naphthaldehyde or phenanthrene-9-carbaldehyde, respectively, with hydroxylamine hydrochloride and sodium carbonate, have been characterized by IR, 1H, 13C and DEPT-135 NMR spectroscopies, and also by single-crystal X-ray diffraction analysis. The molecules of (I and (II are conformationally similar, with the aldoxime substituent groups lying outside the planes of the naphthalene or phenanthrene rings, forming dihedral angles with them of 23.9 (4 and 27.9 (6°, respectively. The crystal structures of both (I and (II are similar with a single intermolecular O—H...N hydrogen-bonding interaction, giving rise to the formation of one-dimensional polymeric chains extending along the 21 (b screw axes in each.

2-[(2-{Bis[2-(2-hydroxy-5-nitrobenzylideneaminoethyl]amino}ethyliminomethyl]-4-nitrophenol acetonitrile monosolvate

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Kwang Ha

2010-12-01

Full Text Available In the title compound, C27H27N7O9·CH3CN, the three nitro groups of the polydentate tripodal Schiff base are located approximately parallel to their respective carrier benzene rings, making dihedral angles of 3.9 (4, 5.0 (4 and 6.3 (4°. Intramolecular O—H...N hydrogen bonds between the hydroxy O atoms and the imine N atoms, with O...N distances in the range 2.607 (3–2.665 (3 Å, form nearly planar six-membered rings. In the crystal, weak intermolecular C—H...O and C—H...N hydrogen bonds occur and several intra- and intermolecular π–π interactions are present between adjacent benzene rings, with a shortest centroid–centroid distance of 3.507 (2 Å.

1-Methyl-5-nitro-3-phenyl-1H-indazole

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Mohammed Naas

2016-06-01

Full Text Available The title compound, C14H11N3O2, crystallizes with two molecules in the asymmetric unit. The indazole ring system and the nitro group are nearly coplanar, with the largest deviations from the mean plane being 0.070 (4 Å in one molecule and 0.022 (3 Å in the second. The dihedral angle between the mean plane through the phenyl ring and the mean plane of the indazole ring system is of 23.24 (18° in the first molecule and 26.87 (18° in the second. In the crystal, molecules are linked by two C—H...O hydrogen bonds, forming linear zigzag tapes running along the c-axis direction, and by π–π stacking of molecules along the b axis, generating a three-dimensional structure.

Crystal structure of (Z-ethyl 3-[2-(5-methyl-7-nitro-1H-indole-2-carbonylhydrazinylidene]butanoate

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Amal Errossafi

2015-09-01

Full Text Available The reaction of 5-methyl-7-nitro-1H-indole-2-carbohydrazide with ethyl acetoacetate yielded the title molecule, C16H18N4O5, in which the indole ring is almost planar, with the greatest deviation from the mean plane being 0.006 (2 Å. The nine atoms of the indole ring are almost perpendicular to the mean plane through the ethyl acetate group, as indicated by the dihedral angle of 87.02 (4° between them. In the crystal, centrosymmetric supramolecular dimers are formed via N—H...O hydrogen bonds and eight-membered amide {...HNCO}2 synthons. These are consolidated into a three-dimensional architecture by C—H...O contacts, and by π–π interactions between six-membered rings [inter-centroid distance = 3.499 (2 Å].

Bis(1,10-phenanthroline-κ2N,N′(sulfato-κ2O,O′cobalt(II propane-1,3-diol solvate

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Kai-Long Zhong

2010-03-01

Full Text Available The title compound, [Co(SO4(C12H8N22]·C3H8O2, was obtained unexpectedly as a by-product during an attempt to synthesize a mixed-ligand complex of CoII with 1,10-phenanthroline (phen and melamine via a solvothermal reaction. The CoII metal ions are in a distorted octahedral coordination environment formed by four N atoms from two chelating phen ligands and two O atoms from a bidentate sulfate ligand. The two chelating N2C2 groups are almost perpendicular to each other [dihedral angle = 80.06 (8°]. A twofold rotation axis passes through the Co and S atoms, and also through the central C atom of the propane-1,3-diol solvent molecule. Intermolecular O—H...O hydrogen bonds help to stabilize the structure.

Crystal structure of (E-2-benzylidene-4-[(3-phenyl-4,5-dihydroisoxazol-5-ylmethyl]-2H-benzo[b][1,4]thiazin-3(4H-one

Directory of Open Access Journals (Sweden)

Nada Kheira Sebbar

2015-06-01

Full Text Available In the title compound, C25H20N2O2S, the dihydroisoxazole ring exhibits an envelope conformation with the methine atom being the flap, while the 1,4-thiazine ring displays a screw-boat conformation. The six-membered ring fused to the 1,4-thiazine ring makes dihedral angles of 63.04 (2 and 54.7 (2° with the mean planes through the five-membered heterocycle and the attached phenyl ring, respectively. The phenyl group connected to the 1,4-thiazine ring is disordered over two sites [major component = 0.57 (2]. The most prominent interactions in the crystal structure are C—H...O hydrogen bonds that link molecules, forming inversion dimers, and C—H...N hydrogen bonds that link the dimers into columns parallel to the b axis.

N-[5-Methyl-2-(2-nitrophenyl-4-oxo-1,3-thiazolidin-3-yl]pyridine-3-carboxamide monohydrate

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Mehmet Akkurt

2011-02-01

Full Text Available In the title compound, C16H14N4O4S·H2O, the benzene and pyridine rings make a dihedral angle of 85.8 (1°. Both enantiomers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C5 of the thiazolidine ring were therefore refined with common site-occupation factors of 0.531 (9 and 0.469 (9, respectively, for each stereoisomer. In the crystal, intermolecular N—H...O, O—H...O and O—H...N hydrogen bonds link the molecules, forming a three-dimensional supramolecular network. The crystal structure further shows π–π stacking interactions [centroid–centroid distance = 3.5063 (13 Å] between the pyridine rings.

N-[5-Methyl-2-(2-nitro-phen-yl)-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide monohydrate.

Science.gov (United States)

Akkurt, Mehmet; Celik, Ismail; Demir, Hale; Ozkırımlı, Sumru; Büyükgüngör, Orhan

2011-01-08

In the title compound, C(16)H(14)N(4)O(4)S·H(2)O, the benzene and pyridine rings make a dihedral angle of 85.8 (1)°. Both enanti-omers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C(5) of the thia-zolidine ring) were therefore refined with common site-occupation factors of 0.531 (9) and 0.469 (9), respectively, for each stereoisomer. In the crystal, inter-molecular N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules, forming a three-dimensional supra-molecular network. The crystal structure further shows π-π stacking inter-actions [centroid-centroid distance = 3.5063 (13) Å] between the pyridine rings.

The Effect of Incidental Focus on Form on EFL Learners’ Grammatical Accuracy

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Somaieh Abdollahzadeh

2015-10-01

Full Text Available Focus on form instruction is a kind of instruction that draws students, attention to linguistic elements as they arise incidentally in meaning based instruction.  There are different types of focus on form instruction. The present study was designed to investigate the effect of incidental focus on form on grammatical accuracy among Iranian L2 learners. Eighty learners from Sahand language Institute in Miandoab after taking grammatical judgment test which was administered to homogenize them, were placed in two control and experimental groups. Learners in experimental group received feedback through recasting during retelling the reading passage according to principles of Jigsaw task. But learners in control group did not receive any feedback. After treatment, which lasted for eight sessions, post-test was given to both control and experimental groups to observe the difference resulted from the treatment. To be sure about the significance of the difference between post-test means of both groups, a t-test was used. The results at the end supported the hypotheses of the study and positive effect of incidental focus on form on grammatical accuracy of L2 learners. After that, for the purpose of analyzing the effect of incidental focus on form on accuracy of pronouns, tenses, articles and propositions separately, other tests (pronoun, article, tense, proposition tests was given to the learners in both control and experimental groups. The data collected was computed through t-test which revealed that the effect of incidental focus on form on grammatical accuracy of articles is greater than pronouns and tenses but incidental focus on form didn’t have any effect on accuracy of propositions. Pedagogical implications have been discussed. Keywords:  Focus on form, Incidental focus on form, recast, task, Accuracy

Journal of Biosciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Genome inventory and analysis of nuclear hormone receptors in Tetraodon nigroviridis ... for predicting the backbone structure in terms of protein blocks from sequence ... generation of plausible main chain loop dihedrals and side chain dihedral optimization, .... Modelling spatio-temporal interactions within the cell.

Teaching Form as Form

DEFF Research Database (Denmark)

Keiding, Tina Bering

2012-01-01

understanding of form per se, or, to use an expression from this text, of form as form. This challenge can be reduced to one question: how can design teaching support students in achieving not only the ability to recognize and describe different form-related concepts in existing design (i.e. analytical...

Cubic metaplectic forms and theta functions

CERN Document Server

Proskurin, Nikolai

1998-01-01

The book is an introduction to the theory of cubic metaplectic forms on the 3-dimensional hyperbolic space and the author's research on cubic metaplectic forms on special linear and symplectic groups of rank 2. The topics include: Kubota and Bass-Milnor-Serre homomorphisms, cubic metaplectic Eisenstein series, cubic theta functions, Whittaker functions. A special method is developed and applied to find Fourier coefficients of the Eisenstein series and cubic theta functions. The book is intended for readers, with beginning graduate-level background, interested in further research in the theory of metaplectic forms and in possible applications.

Ceramic and glass radioactive waste forms

Energy Technology Data Exchange (ETDEWEB)

Readey, D.W.; Cooley, C.R. (comps.)

1977-01-01

This report contains 14 individual presentations and 6 group reports on the subject of glass and polycrystalline ceramic radioactive waste forms. It was the general consensus that the information available on glass as a waste form provided a good basis for planning on the use of glass as an initial waste form, that crystalline ceramic forms could also be good waste forms if much more development work were completed, and that prediction of the chemical and physical stability of the waste form far into the future would be much improved if the basic synergistic effects of low temperature, radiation and long times were better understood. Continuing development of the polycrystalline ceramic forms was recommended. It was concluded that the leach rate of radioactive species from the waste form is an important criterion for evaluating its suitability, particularly for the time period before solidified waste is permanently placed in the geologic isolation of a Federal repository. Separate abstracts were prepared for 12 of the individual papers; the remaining two were previously abstracted.

The integral form of supergravity

Energy Technology Data Exchange (ETDEWEB)

Castellani, L. [Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale,Viale T. Michel, 11, 15121 Alessandria (Italy); INFN - Sezione di Torino,via P. Giuria 1, 10125 Torino (Italy); Catenacci, R. [Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale,Viale T. Michel, 11, 15121 Alessandria (Italy); Gruppo Nazionale di Fisica Matematica, INdAM,P.le Aldo Moro 5, 00185 Roma (Italy); Grassi, P.A. [Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale,Viale T. Michel, 11, 15121 Alessandria (Italy); INFN - Sezione di Torino,via P. Giuria 1, 10125 Torino (Italy)

2016-10-11

By using integral forms we derive the superspace action of D=3,N=1 supergravity as an integral on a supermanifold. The construction is based on target space picture changing operators, here playing the rôle of Poincaré duals to the lower-dimensional spacetime surfaces embedded into the supermanifold. We show how the group geometrical action based on the group manifold approach interpolates between the superspace and the component supergravity actions, thus providing another proof of their equivalence.

Group size and social conflict in complex societies.

Science.gov (United States)

Shen, Sheng-Feng; Akçay, Erol; Rubenstein, Dustin R

2014-02-01

Conflicts of interest over resources or reproduction among individuals in a social group have long been considered to result in automatic and universal costs to group living. However, exploring how social conflict varies with group size has produced mixed empirical results. Here we develop a model that generates alternative predictions for how social conflict should vary with group size depending on the type of benefits gained from being in a social group. We show that a positive relationship between social conflict and group size is favored when groups form primarily for the benefits of sociality but not when groups form mainly for accessing group-defended resources. Thus, increased social conflict in animal societies should not be viewed as an automatic cost of larger social groups. Instead, studying the relationship between social conflict and the types of grouping benefits will be crucial for understanding the evolution of complex societies.

N′-[Bis(benzylsulfanylmethylidene]-4-methoxybenzohydrazide

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Jerry P. Jasinski

2010-08-01

Full Text Available In the title compound, C23H22N2O2S2, the dihedral angles between the 4-methoxy-substituted phenyl ring and the other two phenyl rings are 84.4 (4 and 77.7 (1°, respectively, while the dihedral angle between the two phenyl rings is 57.5 (2°. The amino group is not involved in an N—H hydrogen bond. The crystal packing is established by intermolecular C—H...O packing interactions involving a relatively rare weak three-center hydrogen bond between the keto O atom and H atoms of the two nearby phenyl rings, which link the molecules into chains running along the a axis. Additional weak intermolecular hydrogen-bond interactions between the 4-methoxy O atom and one of the phenyl rings and provide added stability to the crystal packing.

Ethyl 13-(4-chlorophenyl-11-methyl-6-oxo-5-phenyl-8-thia-3,4,5,10-tetraazatricyclo[7.4.0.02,7]trideca-1(9,2(7,3,10,12-pentaene-12-carboxylate

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Elham A. Al-Taifi

2016-05-01

Full Text Available In the title molecule, C24H17ClN4O3S, the central tricyclic moiety is twisted slightly, as indicated by the dihedral angles of 4.86 (5 and 0.97 (6°, respectively, between the five-membered ring and the C3N3 and pyridyl rings. Additionally, the chlorobenzene ring makes a dihedral angle of 65.80 (5° with the pyridyl ring. Weak C—H...O, C—Cl...N [3.0239 (13 Å] and π–π stacking interactions [inter-centroid distance between thienyl rings = 3.6994 (8 Å, and between thienyl and pyridyl rings = 3.7074 (8 Å] contribute to the molecular packing. The ethyl group in the ester moiety is disordered over two sets of sites, with the major component having an occupancy of 0.567 (11.

5,11-Ditosyl-5H,11H-dibenzo[b,f][1,5]diazocine-6,12-dione acetic acid hemisolvate

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Najat Abbassi

2013-04-01

Full Text Available The molecular structure of the title compound, C28H22N2O6S2·0.5CH3COOH, is built up from three fused rings, two six and one eight membered. The eight-membered ring shows a boat conformation and the dihedral angle between the two benzene groups attached thereto is 66.43 (11°, resulting in a V-shaped geometry. Two tosyl substituents are bound to the N atoms. The planes through the tolyl rings are roughly perpendicular, as indicated by the dihedral angle of 82.44 (12°. In the crystal, the molecule and its inversion-related symmetry-equivalent are linked to the acetic acid solvent molecule by non-classical O—H...O and C—H...O hydrogen bonds. Two half-occupied acetic acid solvent molecules are disordered at the same site and linked by a center of symmetry.

Essays in the history of Lie groups and algebraic groups

CERN Document Server

Borel, Armand

2001-01-01

Lie groups and algebraic groups are important in many major areas of mathematics and mathematical physics. We find them in diverse roles, notably as groups of automorphisms of geometric structures, as symmetries of differential systems, or as basic tools in the theory of automorphic forms. The author looks at their development, highlighting the evolution from the almost purely local theory at the start to the global theory that we know today. Starting from Lie's theory of local analytic transformation groups and early work on Lie algebras, he follows the process of globalization in its two main frameworks: differential geometry and topology on one hand, algebraic geometry on the other. Chapters II to IV are devoted to the former, Chapters V to VIII, to the latter. The essays in the first part of the book survey various proofs of the full reducibility of linear representations of \\mathbf{SL}_2{(\\mathbb{C})}, the contributions of H. Weyl to representations and invariant theory for semisimple Lie groups, and con...

DLM for T-Tails

CSIR Research Space (South Africa)

Van Zyl, Lourens H

2007-06-01

Full Text Available This paper describes the extension of the DLM to account for effects that are critical to the modelling of T-tail flutter. The boundary condition is made more general to account for yaw/dihedral and sideslip/dihedral coupling and the calculation...

Forming identities in residential care for children: Manoeuvring between social work and peer groups

DEFF Research Database (Denmark)

Stokholm, Anja

2009-01-01

in the pedagogical work. This article challenges the implicit understanding that social work is the primary source of identity transformation and that peer group interaction is mainly an obstacle to overcome. On the contrary, this article argues that learning about the social dynamics of the children's group...... is a precondition for understanding how social work influences individual children. © The Author(s), 2009....

Exploring the Communication Preferences of MOOC Learners and the Value of Preference-Based Groups: Is Grouping Enough?

Science.gov (United States)

Zhang, Qing; Peck, Kyle L.; Hristova, Adelina; Jablokow, Kathryn W.; Hoffman, Vicki; Park, Eunsung; Bayeck, Rebecca Yvonne

2016-01-01

Approximately 10% of learners complete Massive Open Online Courses (MOOCs); the absence of peer and professor support contributes to retention issues. MOOC leaders often form groups to supplement in-course forums and Q&A sessions, and students participating in groups find them valuable. Instructors want to assist in the formation of groups,…

Modification to the MAPS interview process and electronic form

CERN Multimedia

HR Department

2006-01-01

Based on the first year of experience with e-MAPS and the feedback from departmental users, a number of modifications to the MAPS interview process and the form have been introduced for the 2006 exercise. Definition of signatories The top of the form now also shows the name of the group leader and department head. This is especially useful in cases of detachment. Corrections can be made via the MAPS Coordinator. 'Send back' facility The possibility to send the MAPS report one step backwards is only available to the MAPS coordinators, i.e., from group leader to supervisor, from staff member to group leader, and from group leader to staff member. The form should only be sent back to correct factual errors or oversights, and any send backs will be tracked. Link 'training' part to 'training' application When entering a training objective for 2006, a search menu allows selection from various CERN internal training courses or from conferences. It remains important however to first read the description of the...

Modification to the MAPS interview process and electronic form

CERN Multimedia

HR Department

2006-01-01

Based on the first year of experience with e-MAPS and the feedback from departmental users, a number of modifications to the MAPS interview process and form have been introduced for the 2006 exercise. Definition of signatories The top of the form now also shows the name of the Group Leader and Department Head. This is especially useful in cases of detachment. Corrections can be made via the MAPS Coordinator. 'Send back' facility The possibility to send the MAPS report one step backwards, i.e. from Group Leader to supervisor, from Staff Member to Group Leader, and from Group Leader to Staff Member is only available to the MAPS coordinators. The form should only be sent back to correct factual errors or oversights, and any send- backs will be recorded. Link between 'training' part and 'training' application When entering a training objective for 2006, a search menu allows selection from various CERN internal training courses or from conferences. It is still important, however, to first read the descri...

Crystal structure of 5,5′-dibromo-3,3′-di-tert-butyl-6,6′-dimethylbiphenyl-2,2′-diol

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Rika Obata

2015-05-01

Full Text Available The whole molecule of the title compound, C22H28Br2O2, is generated by twofold rotation symmetry. The dihedral angle of the biphenyl moiety is 85.05 (11°. The hydroxy groups show intramolecular O—H...π interactions without any other hydrogen-bond acceptors. In the crystal, there are no other significant intermolecular interactions present.

Multisymplectic forms of degree three in dimension seven

Czech Academy of Sciences Publication Activity Database

Bureš, J.; Vanžura, Jiří

Suppl. 71, - (2003), s. 73-91 ISSN 0009-725X R&D Projects: GA ČR GA201/99/0675 Institutional research plan: CEZ:AV0Z1019905; CEZ:AV0Z1019905 Keywords : 3-form * multisymplectic form * group of automorphisms Subject RIV: BA - General Mathematics

Measurement Equivalence of the Patient Reported Outcomes Measurement Information System® (PROMIS®) Applied Cognition - General Concerns, Short Forms in Ethnically Diverse Groups.

Science.gov (United States)

Fieo, Robert; Ocepek-Welikson, Katja; Kleinman, Marjorie; Eimicke, Joseph P; Crane, Paul K; Cella, David; Teresi, Jeanne A

2016-01-01

The goals of these analyses were to examine the psychometric properties and measurement equivalence of a self-reported cognition measure, the Patient Reported Outcome Measurement Information System ® (PROMIS ® ) Applied Cognition - General Concerns short form. These items are also found in the PROMIS Cognitive Function (version 2) item bank. This scale consists of eight items related to subjective cognitive concerns. Differential item functioning (DIF) analyses of gender, education, race, age, and (Spanish) language were performed using an ethnically diverse sample ( n = 5,477) of individuals with cancer. This is the first analysis examining DIF in this item set across ethnic and racial groups. DIF hypotheses were derived by asking content experts to indicate whether they posited DIF for each item and to specify the direction. The principal DIF analytic model was item response theory (IRT) using the graded response model for polytomous data, with accompanying Wald tests and measures of magnitude. Sensitivity analyses were conducted using ordinal logistic regression (OLR) with a latent conditioning variable. IRT-based reliability, precision and information indices were estimated. DIF was identified consistently only for the item, brain not working as well as usual. After correction for multiple comparisons, this item showed significant DIF for both the primary and sensitivity analyses. Black respondents and Hispanics in comparison to White non-Hispanic respondents evidenced a lower conditional probability of endorsing the item, brain not working as well as usual. The same pattern was observed for the education grouping variable: as compared to those with a graduate degree, conditioning on overall level of subjective cognitive concerns, those with less than high school education also had a lower probability of endorsing this item. DIF was also observed for age for two items after correction for multiple comparisons for both the IRT and OLR-based models: "I have had

Tautomeric forms of PPI dendrimers functionalized with 4-(4′-ethoxybenzoyloxy)salicylaldehyde chromophores

International Nuclear Information System (INIS)

Franckevičius, M.; Vaišnoras, R.; Marcos, M.; Serrano, J.L.; Gruodis, A.; Galikova, N.; Gulbinas, V.

2012-01-01

Highlights: ► SA chromophore groups are formed by bonding terminal groups to PPI dendrimers. ► SA chromophore groups reveal four most stable tautomeric forms. ► Tautomeric properties of SA groups depend on the dendrimer generation and solvent. ► Aggregation of SA chromophores facilitates formation of the trans-keto tautomers. ► Fluorescence of PPI SA dendrimers is attributed to nπ ∗ states of keto tautomers. -- Abstract: Bonding of the promesogenic unit derived from 4-(4′-ethoxybenzoyloxy)salicylaldehyde to the amino terminated PPI dendrimer chains results in formation of the salicylidenimine chromophore groups. Absorption and fluorescence investigations of the dendrimer solutions supported by the quantum chemistry calculations revealed that the chromophore groups may exist in enol and keto tautomeric forms with relative concentrations depending on the dendrimer generation and solvent. The dendrimer fluorescence is attributed to nπ ∗ states of keto tautomers which may also be formed from excited enol tautomers.

Crystal structure of rubidium methyldiazotate

Directory of Open Access Journals (Sweden)

Tobias Grassl

2017-02-01

Full Text Available The title compound, Rb+·H3CN2O−, has been crystallized in liquid ammonia as a reaction product of the reductive ammonolysis of the natural compound streptozocin. Elemental rubidium was used as reduction agent as it is soluble in liquid ammonia, forming a blue solution. Reductive bond cleavage in biogenic materials under kinetically controlled conditions offers a new approach to gain access to sustainably produced raw materials. The anion is nearly planar [dihedral angle O—N—N—C = −0.4 (2°]. The Rb+ cation has a coordination number of seven, and coordinates to five anions. One anion is bound via both its N atoms, one by both O and N, two anions are bound by only their O atoms, and the last is bound via the N atom adjacent to the methyl group. The diazotate anions are bridged by cations and do not exhibit any direct contacts with each other. The cations form corrugated layers that propagate in the (-101 plane.

Using Telestrations™ to Illustrate Small Group Communication Principles

Science.gov (United States)

Fedesco, Heather Noel

2014-01-01

This single class activity described here: (1) illustrates the importance of interdependence in groups; (2) can be used to measure group productivity and performance; (3) can encourage groups to engage in group learning; and (4) can facilitate group cohesion for newly formed groups. Students will be working in groups for the majority of their…

Crystal structure of 3-methyl-1-phenyl-5-(1H-pyrrol-1-yl-1H-pyrazole-4-carbaldehyde

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Joel T. Mague

2014-10-01

Full Text Available In the title compound, C15H13N3O, the pyrrolyl and phenyl rings make dihedral angles of 58.99 (5 and 34.95 (5°, respectively, with the central pyrazole ring. In the crystal, weak, pairwise C—H...O interactions across centers of symmetry form dimers, which are further associated into corrugated sheets running approximately parallel to (100 via weak C—H...N interactions.

Crystal structure of bromidobis(naphthalen-1-ylantimony(III

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Omar bin Shawkataly

2014-10-01

Full Text Available In the title compound, [SbBr(C10H72], the SbIII atom has a distorted trigonal–pyramidal coordination geometry and the planes of the two naphthalene ring systems make a dihedral angle of 80.26 (18°. An intramolecular C—H...Br hydrogen bond forms an S(5 ring motif. In the crystal, weak C—H...Br interactions link the molecules into helical chains along the b-axis direction.

1-Propyl-1H-indole-2,3-dione

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Fatima Zahrae Qachchachi

2016-04-01

Full Text Available In the title compound, C11H11NO2, the 1H-indole-2,3-dione unit is essentially planar, with an r.m.s. deviation of 0.0387 (13 Å. This plane makes a dihedral angle of 72.19 (17° with the plane of the propyl substituent. In the crystal, chains propagating along the b axis are formed through C—H...O hydrogen bonds.

2-{[(2-Methoxynaphthalen-1-ylmethyl]amino}phenol

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Sara Mahdjoub

2016-07-01

Full Text Available The asymmetric unit of the title compound, C18H17NO2, contains two independent molecules (A and B. The dihedral angle between the naphthalene ring system and the benzene ring is 74.67 (10° in molecule A and 78.81 (9° in molecule B. In the crystal, molecules are linked by a series of C—H...π interactions, forming sheets parallel to the ab plane.

2-Hydroxy-1-methoxyanthraquinone monohydrate

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Zhi-Meng Liu

2009-07-01

Full Text Available The title compound, C15H10O4·H2O, also known as alizarin 1-methyl ether monohydrate, was isolated from Morinda officinalis How. The anthraquinone ring system is almost planar, the dihedral angle between the two outer benzene rings being 3.07 (4°. In the crystal structure, O—H...O hydrogen bonds link the organic molecules and the water molecules, forming a three-dimensional network.

4-[(1E)-3-(2,6-Dichloro-3-fluoro-phen-yl)-3-oxoprop-1-en-1-yl]benzonitrile.

Science.gov (United States)

Praveen, Aletti S; Yathirajan, Hemmige S; Narayana, Badiadka; Gerber, Thomas; Hosten, Eric; Betz, Richard

2012-05-01

In the title mol-ecule, C(16)H(8)Cl(2)FNO, the benzene rings form a dihedral angle of 78.69 (8)°. The F atom is disordered over two positions in a 0.530 (3):0.470 (3) ratio. The crystal packing exhibits π-π inter-actions between dichloro-substituted rings [centroid-centroid distance = 3.6671 (10) Å] and weak inter-molecular C-H⋯F contacts.

Cystic form of rheumatoid arthritis

Energy Technology Data Exchange (ETDEWEB)

Dijkstra, P.F.; Gubler, F.M.; Maas, A.

1988-10-01

A nonerosive form of rheumatoid arthritis (R.A.) was found in 62 patients out of 660 patients with R.A.. These 62 patients exhibit slowly progressive cystic changes in about the same joints in which usually erosions develop in classic R.A.. The E.S.R. is often low, half of the patients remained seronegative and there are 35 males and 27 females in the group. A smaller group of 15 out of these patients could be followed from a stage wherein the radiographs were normal to a stage of extensive cystic changes, over a period of at least 6 years. An attempt is made to delineate this group within the rheumatoid arthritis disease entity.

Group percolation in interdependent networks

Science.gov (United States)

Wang, Zexun; Zhou, Dong; Hu, Yanqing

2018-03-01

In many real network systems, nodes usually cooperate with each other and form groups to enhance their robustness to risks. This motivates us to study an alternative type of percolation, group percolation, in interdependent networks under attack. In this model, nodes belonging to the same group survive or fail together. We develop a theoretical framework for this group percolation and find that the formation of groups can improve the resilience of interdependent networks significantly. However, the percolation transition is always of first order, regardless of the distribution of group sizes. As an application, we map the interdependent networks with intersimilarity structures, which have attracted much attention recently, onto the group percolation and confirm the nonexistence of continuous phase transitions.

NEANSC Working Group on international evaluation cooperation

International Nuclear Information System (INIS)

Larson, D.C.; Nordborg, C.; Dunford, C.L.

1992-01-01

In the last three years, several newly evaluated nuclear data libraries have been released. Japan completed JENDL-3 in late 1989, JEF-2/EFF-2 was completed by Europe in 1991, and ENDF/B-VI was completed by the US in 1989. With the support of the NEACRP and the NEANDC, (recently combined into the NEA Nuclear Science Committee NEANSC), a Working Group was formed in 1989 to promote cooperative activities among the evaluation groups in OECD countries. Technical activities of the Working Group are carried out by subgroups formed to carry out specific investigations. Seven subgroups are currently active, with four more initiated by the Working Group at its meeting in May 1991. Brief descriptions of current subgroup activities are given

AMERICAN QUARTER HORSES’ BEHAVIORAL FORMS

Directory of Open Access Journals (Sweden)

Iryna Olexandrivna Suprun

2016-02-01

Full Text Available The review of basic literary sources is made out of behavior of horse. On the basis of the field researches (visual supervisions after three different aged groups of mares it is built ethograms. An ethogram of behavioral forms among mares was developed. They represent the different forms of mares’ behavior in a dynamics. The reaction of mares of the different age-related and physiology groups on appearance of extraneous objects on a pasture, their activity, hierarchy, socialization is analyzed in groups. Several main studies on equines were reviewed in ethogram. Four objects were placed into the pasture with the mares and foals including a mat, cone, halter, and mounting block. Initial interest of mares in objects was high. Herd mentality highly evident. When one horse spooked at object the whole herd followed. After 5 minutes, majority of mares and foals lose interest in objects. The major general behavior categories observed include: locomotion, comfort, and harem social. Dominance was demonstrated while looking at the objects. Dominance was also demonstrated when a mare wanted to be in a specific place or play with a specific toy, she would pin her ears back, bite, or kick at the other mare. 

A chemical approach for site-specific identification of NMR signals from protein side-chain NH{sub 3}{sup +} groups forming intermolecular ion pairs in protein–nucleic acid complexes

Energy Technology Data Exchange (ETDEWEB)

Anderson, Kurtis M. [University of Texas Health Science Center at Houston, Department of NanoMedicine and Biomedical Engineering and Institute of Molecular Medicine (United States); Nguyen, Dan; Esadze, Alexandre; Zandrashvili, Levani [University of Texas Medical Branch, Department of Biochemistry and Molecular Biology, Sealy Center for Structural Biology and Molecular Biophysics (United States); Gorenstein, David G. [University of Texas Health Science Center at Houston, Department of NanoMedicine and Biomedical Engineering and Institute of Molecular Medicine (United States); Iwahara, Junji, E-mail: juiwahar@utmb.edu, E-mail: j.iwahara@utmb.edu [University of Texas Medical Branch, Department of Biochemistry and Molecular Biology, Sealy Center for Structural Biology and Molecular Biophysics (United States)

2015-05-15

Protein–nucleic acid interactions involve intermolecular ion pairs of protein side-chain and DNA or RNA phosphate groups. Using three protein–DNA complexes, we demonstrate that site-specific oxygen-to-sulfur substitution in phosphate groups allows for identification of NMR signals from the protein side-chain NH{sub 3}{sup +} groups forming the intermolecular ion pairs. A characteristic change in their {sup 1}H and {sup 15}N resonances upon this modification (i.e., substitution of phosphate to phosphorodithioate) can represent a signature of an intermolecular ion pair. Hydrogen-bond scalar coupling between protein side-chain {sup 15}N and DNA phosphorodithiaote {sup 31}P nuclei provides direct confirmation of the intermolecular ion pair. The same approach is likely applicable to protein–RNA complexes as well.

Wnt signaling in form deprivation myopia of the mice retina.

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Mingming Ma

Full Text Available BACKGROUND: The canonical Wnt signaling pathway plays important roles in cellular proliferation and differentiation, axonal outgrowth, cellular maintenance in retinas. Here we test the hypothesis that elements of the Wnt signaling pathway are involved in the regulation of eye growth and prevention of myopia, in the mouse form-deprivation myopia model. METHODOLOGY/PRINCIPAL FINDINGS: (1 One hundred twenty-five C57BL/6 mice were randomly distributed into form-deprivation myopia and control groups. Form-deprivation myopia (FDM was induced by suturing the right eyelid, while the control group received no treatment. After 1, 2, and 4 weeks of treatment, eyes were assessed in vivo by cycloplegic retinoscopic refraction and axial length measurement by photography or A-scan ultrasonography. Levels of retinal Wnt2b, Fzd5 and β-catenin mRNA and protein were evaluated using RT-PCR and western blotting, respectively. (2 Another 96 mice were divided into three groups: control, drugs-only, and drugs+FDM (by diffuser. Experimentally treated eyes in the last two groups received intravitreal injections of vehicle or the proteins, DKK-1 (Wnt-pathway antagonist or Norrin (Wnt-pathway agonist, once every three days, for 4 injections total. Axial length and retinoscopic refraction were measured on the 14th day of form deprivation. Following form-deprivation for 1, 2, and 4 weeks, FDM eyes had a relatively myopic refractive error, compared with contralateral eyes. There were no significant differences in refractive error between right and left eye in control group. The amounts of Wnt2b, Fzd5 and β-catenin mRNA and protein were significantly greater in form-deprived myopia eyes than in control eyes.DKK-1 (antagonist reduced the myopic shift in refractive error and increase in axial elongation, whereas Norrin had the opposite effect in FDM eyes. CONCLUSIONS/SIGNIFICANCE: Our studies provide the first evidence that the Wnt2b signaling pathway may play a role in the

Differential calculus on quantized simple Lie groups

International Nuclear Information System (INIS)

Jurco, B.

1991-01-01

Differential calculi, generalizations of Woronowicz's four-dimensional calculus on SU q (2), are introduced for quantized classical simple Lie groups in a constructive way. For this purpose, the approach of Faddeev and his collaborators to quantum groups was used. An equivalence of Woronowicz's enveloping algebra generated by the dual space to the left-invariant differential forms and the corresponding quantized universal enveloping algebra, is obtained for our differential calculi. Real forms for q ε R are also discussed. (orig.)

Disconnected electromagnetic form factors

International Nuclear Information System (INIS)

Wilcox, Walter

2001-01-01

Preliminary results of a calculation of disconnected nucleon electromagnetic factors factors on the lattice are presented. The implementation of the numerical subtraction scheme is outlined. A comparison of results for electric and magnetic disconnected form factors on two lattice sizes with those of the Kentucky group is presented. Unlike previous results, the results found in this calculation are consistent with zero in these sectors

Forms of cohesion in confinement institutions

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Ekaterina D. Slobodenyuk

2015-12-01

Full Text Available Objective to identify the diversity of cohesion forms in confinement institutions. Methods qualitative analyses based on indepth semistructured interviews. Results the study included adaptation of Western methodologies of the cohesion phenomenon analysis to the Russian reality and operationalization of the moral bases of group cohesion. This served as the bases for designing a guide for indepth semistructured interviews 10 interviews were conducted with people recently released from general and strict regime colonies. Content analysis of the interviews revealed a number of structural sections that demonstrate the diversity of cohesion forms alongside with one that is most meaningful to the prisoners and therefore the most well perceived and articulated by respondents. Analysis of the latter allowed to identify a set of groups showing different degree and nature of cohesion. By the degree of cohesion one can identify the poorly cohesive groups quotloutsquot moderately cohesive quotredsquot quotthievesquot and highly cohesive quotfightersquot. By the nature of cohesion in the prisonersrsquo community there are both groups united on the basis of social morality quotredsquot quotthievesquot and groups demonstrating a high degree of cohesion based on the social justice morality quotfightersquot. A detailed analysis of the latter group also showed that the cohesion can have both traits of morality social justice and features of social order moral. Scientific novelty using the sociopsychological theory of the moral motives in determining the bases of cohesion. Practical significance the research results can be applied for the development of sociopsychological techniques for the penal system reform.

Differences between Solution and Membrane Forms of Chitosan on the In Vitro Activity of Fibroblasts

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Bahar Uslu

2015-03-01

Full Text Available Background: Chitosan, a linear polysaccharide, has been recently used in biomedical applications. In vitro studies have demonstrated its effect on cellular growth and its stimulatory action on cellular layer formation. Aims: The present study aims to compare the proliferative effects of chitosan in two forms, membranous and solution forms, on Swiss 3T3 mouse embryonic fibroblasts. Study Design: In vitro study. Methods: Three experimental groups were formed: cells were cultured in a normal medium without chitosan (Control Group; cells were cultured either in a medium containing 2.0% chitosan in membranous form (Membrane Group or chitosan solution at a concentration of 2.0% (Solution Group.Two different methods were used in the experiments: cells cultured on the medium containing chitosan in solution or membranous forms (method 1; and chitosan solution or membranous forms were added into the medium containing previously cultured cells (method 2. Results: Scanning electron microscopic investigations of the experimental groups revealed cells with well-defined cellular projections, intact cellular membranes and tight intercellular junctions. They were especially prominent in the membrane group of method 1 and in the membrane and solution groups of method 2. Mouse monoclonal anti-collagen 1 primary antibody was used to indicate collagen synthesis. Prominent collagen synthesis was detected in the membrane groups on the 10th day of culture for both methods. Bromodeoxyuridine (BrdU and MTT assays were performed in order to assess cellular proliferation and viability, respectively. BrdU labelling tests indicated a higher proliferation index in the membrane group of method 1 on the 5th and 10th days. For the second method, the membranous form on the 10th day and solution form on the 5th day were the most effective groups in terms of cellular proliferation. MTT results reflected a high cellular viability in method 1 on the 5th day of treatment with the

4,4′-([4,4′-Bipyridine]-1,1′-diium-1,1′-diyldibenzoate dihydrate

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Mark A. Rodriguez

2016-06-01

Full Text Available We report here the synthesis of a neutral viologen derivative, C24H16N2O4·2H2O. The non-solvent portion of the structure (Z-Lig is a zwitterion, consisting of two positively charged pyridinium cations and two negatively charged carboxylate anions. The carboxylate group is almost coplanar [dihedral angle = 2.04 (11°] with the benzene ring, whereas the dihedral angle between pyridine and benzene rings is 46.28 (5°. The Z-Lig molecule is positioned on a center of inversion (Fig. 1. The presence of the twofold axis perpendicular to the c-glide plane in space group C2/c generates a screw-axis parallel to the b axis that is shifted from the origin by 1/4 in the a and c directions. This screw-axis replicates the molecule (and solvent water molecules through space. The Z-Lig molecule links to adjacent molecules via O—H...O hydrogen bonds involving solvent water molecules as well as intermolecular C—H...O interactions. There are also π–π interactions between benzene rings on adjacent molecules.

Organization of an undergraduate research group

International Nuclear Information System (INIS)

Hill, J.; Noteboom, E.

1995-01-01

Traditionally, research groups consist of senior physicists, staff members, and graduate students. The physics department at Creighton University has formed a Relativistic Heavy Ion physics research group consisting primarily of undergraduate students. Although senior staff and graduate students are actively involved, undergraduate research and the education of undergraduates is the focus of the group. The presentation, given by two undergraduate members of the group, will outline progress made in the group's organization, discuss the benefits to the undergraduate group members, and speak to the balance which must be struck between education concerns and research goals

The forms of destructive behavior in the workplace

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D A Narozhnaia

2015-12-01

Full Text Available Personnel have become a key resource of organizations in the contemporary society for the way personnel fulfills its work functions can provide important advantages in the competitive market. However, despite the fact that organizations’ management pays great attention to the development of the constructive forms of work behavior, various forms of destructive behavior in the workplace are quite widespread nowadays. The author uses the concept “destructive labor behavior” to denote such observable actions of employees that hinder achieving organizations’ aims and entail negative consequences. The article analyzes relationships between concepts “destructive labor behavior”, “social behavior” and “organizational behavior”; identifies the most common types of destructive labor behavior, such as absenteeism, theft, sabotage, lowered labor activity, and their key features; considers their negative consequences, such as decreased production, decline in the quality of products or services, conflicts in the team, tensions between workers and employers; analyzes different classifications of the destructive forms of labor behavior. The author concludes that we need a general classification of the destructive forms of labor behavior based on their grouping on three grounds: the essence of the negative consequences of the destructive behavior; the violated legal norms; the causes of the destructive behavior. Moreover, the article identifies three groups of organizational factors that can generate destructive forms of labor behavior - production factors (content, organization and conditions of work, social factors (group relations and psychological (personal characteristics of employees - and provides recommendations to reduce their impact on the organization.

SOXE transcription factors form selective dimers on non-compact DNA motifs through multifaceted interactions between dimerization and high-mobility group domains.

Science.gov (United States)

Huang, Yong-Heng; Jankowski, Aleksander; Cheah, Kathryn S E; Prabhakar, Shyam; Jauch, Ralf

2015-05-27

The SOXE transcription factors SOX8, SOX9 and SOX10 are master regulators of mammalian development directing sex determination, gliogenesis, pancreas specification and neural crest development. We identified a set of palindromic SOX binding sites specifically enriched in regulatory regions of melanoma cells. SOXE proteins homodimerize on these sequences with high cooperativity. In contrast to other transcription factor dimers, which are typically rigidly spaced, SOXE group proteins can bind cooperatively at a wide range of dimer spacings. Using truncated forms of SOXE proteins, we show that a single dimerization (DIM) domain, that precedes the DNA binding high mobility group (HMG) domain, is sufficient for dimer formation, suggesting that DIM : HMG rather than DIM:DIM interactions mediate the dimerization. All SOXE members can also heterodimerize in this fashion, whereas SOXE heterodimers with SOX2, SOX4, SOX6 and SOX18 are not supported. We propose a structural model where SOXE-specific intramolecular DIM:HMG interactions are allosterically communicated to the HMG of juxtaposed molecules. Collectively, SOXE factors evolved a unique mode to combinatorially regulate their target genes that relies on a multifaceted interplay between the HMG and DIM domains. This property potentially extends further the diversity of target genes and cell-specific functions that are regulated by SOXE proteins.

SOXE transcription factors form selective dimers on non-compact DNA motifs through multifaceted interactions between dimerization and high-mobility group domains

Science.gov (United States)

Huang, Yong-Heng; Jankowski, Aleksander; Cheah, Kathryn S. E.; Prabhakar, Shyam; Jauch, Ralf

2015-01-01

The SOXE transcription factors SOX8, SOX9 and SOX10 are master regulators of mammalian development directing sex determination, gliogenesis, pancreas specification and neural crest development. We identified a set of palindromic SOX binding sites specifically enriched in regulatory regions of melanoma cells. SOXE proteins homodimerize on these sequences with high cooperativity. In contrast to other transcription factor dimers, which are typically rigidly spaced, SOXE group proteins can bind cooperatively at a wide range of dimer spacings. Using truncated forms of SOXE proteins, we show that a single dimerization (DIM) domain, that precedes the DNA binding high mobility group (HMG) domain, is sufficient for dimer formation, suggesting that DIM : HMG rather than DIM:DIM interactions mediate the dimerization. All SOXE members can also heterodimerize in this fashion, whereas SOXE heterodimers with SOX2, SOX4, SOX6 and SOX18 are not supported. We propose a structural model where SOXE-specific intramolecular DIM:HMG interactions are allosterically communicated to the HMG of juxtaposed molecules. Collectively, SOXE factors evolved a unique mode to combinatorially regulate their target genes that relies on a multifaceted interplay between the HMG and DIM domains. This property potentially extends further the diversity of target genes and cell-specific functions that are regulated by SOXE proteins. PMID:26013289

Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms.

Science.gov (United States)

Yu, Haoyu; Truhlar, Donald G

2015-07-14

Although many transition metal complexes are known to have high multireference character, the multireference character of main-group closed-shell singlet diatomic molecules like BeF, CaO, and MgO has been less studied. However, many group-1 and group-2 diatomic molecules do have multireference character, and they provide informative systems for studying multireference character because they are simpler than transition metal compounds. The goal of the present work is to understand these multireference systems better so that, ultimately, we can apply what we learn to more complicated multireference systems and to the design of new exchange-correlation functionals for treating multireference systems more adequately. Fourteen main-group diatomic molecules and one triatomic molecule (including radicals, cations, and anions, as well as neutral closed-shell species) have been studied for this article. Eight of these molecules contain a group-1 element, and six contain a group-2 element. Seven of these molecules are multireference systems, and eight of them are single-reference systems. Fifty-three exchange-correlation functionals of 11 types [local spin-density approximation (LSDA), generalized gradient approximation (GGA), nonseparable gradient approximation (NGA), global-hybrid GGA, meta-GGA, meta-NGA, global-hybrid meta GGA, range-separated hybrid GGA, range-separated hybrid meta-GGA, range-separated hybrid meta-NGA, and DFT augmented with molecular mechanics damped dispersion (DFT-D)] and the Hartree-Fock method have been applied to calculate the bond distance, bond dissociation energy (BDE), and dipole moment of these molecules. All of the calculations are converged to a stable solution by allowing the symmetry of the Slater determinant to be broken. A reliable functional should not only predict an accurate BDE but also predict accurate components of the BDE, so each bond dissociation energy has been decomposed into ionization potential (IP) of the electropositive

(E-2-(5-Chloro-2-hydroxybenzylidene-N-cyclohexylhydrazine-1-carbothioamide

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Md. Azharul Arafath

2017-01-01

Full Text Available In the title compound, C14H18ClN3OS, the phenol ring is almost coplanar with the hydrazinecarbothioamide moiety, making a dihedral angle of 6.92 (8°. The cyclohexane ring has a chair conformation and the conformation about the C=N bond is E. In the crystal, molecules are linked by N—H...O and O—H...S hydrogen bonds, forming inversion dimers with an R22(14 ring motif flanked by two R22(6 ring motifs. The dimers are linked by short Cl...Cl interactions, forming layers parallel to the ab plane.

Crystal structure of 1-meth-oxy-2,2,2-tris-(pyrazol-1-yl)ethane.

Science.gov (United States)

Lyubartseva, Ganna; Parkin, Sean; Coleman, Morgan D; Mallik, Uma Prasad

2014-09-01

The title compound, C12H14N6O, consists of three pyrazole rings bound via nitro-gen to the distal ethane carbon of meth-oxy ethane. The dihedral angles between the three pyrazole rings are 67.62 (14), 73.74 (14), and 78.92 (12)°. In the crystal, mol-ecules are linked by bifurcated C-H,H⋯N hydrogen bonds, forming double-stranded chains along [001]. The chains are linked via C-H⋯O hydrogen bonds, forming a three-dimensional framework structure. The crystal was refined as a perfect (0.5:0.5) inversion twin.

Crystal structure of 1-methoxy-2,2,2-tris(pyrazol-1-ylethane

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Ganna Lyubartseva

2014-09-01

Full Text Available The title compound, C12H14N6O, consists of three pyrazole rings bound via nitrogen to the distal ethane carbon of methoxy ethane. The dihedral angles between the three pyrazole rings are 67.62 (14, 73.74 (14, and 78.92 (12°. In the crystal, molecules are linked by bifurcated C—H,H...N hydrogen bonds, forming double-stranded chains along [001]. The chains are linked via C—H...O hydrogen bonds, forming a three-dimensional framework structure. The crystal was refined as a perfect (0.5:0.5 inversion twin.

Tert-butyl 3-oxo-2,3,4,5,6,7-hexahydro-1H-pyrazolo[4,3-c]pyridine-5-carboxylate

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Tara Shahani

2010-01-01

Full Text Available In the title compound, C11H17N3O3, the pyrazole ring is approximately planar, with a maximum deviation of 0.005 (2 Å, and forms a dihedral angle of 5.69 (13° with the plane through the six atoms of the piperidine ring. In the crystal, pairs of intermolecular N—H...O hydrogen bonds form dimers with neighbouring molecules, generating R22(8 ring motifs. These dimers are further linked into two-dimensional arrays parallel to the bc plane by intermolecular N—H...O and C—H...O hydrogen bonds.

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.

N-(4-Chlorophenyl-2-(hydroxyiminoacetamide

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Jie Sun

2009-09-01

Full Text Available The title compound, C8H7ClN2O2, is an intermediate in the synthesis of 5-chloroisatin, which can be further transformed to 5-chloro-2-indolinone via a Wolff–Kishne reduction. The C2N acetamide plane forms a dihedral angle of 6.3 (3° with the benzene ring. An intramolecular C—H...O interaction results in the formation of a six-membered ring. In the crystal, intermolecular N—H...O, N—H...N and O—H...O hydrogen bonds link the molecules into multimers, forming sheets.

Crystal structure of 5-[(4-carboxybenzyloxy]isophthalic acid

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Md. Serajul Haque Faizi

2016-08-01

Full Text Available The molecular shape of the title compound, C16H12O7, is bent around the central CH2—O bond. The two benzene rings are almost perpendicular to one another, making a dihedral angle of 87.78 (7°. In the crystal, each molecule is linked to three others by three pairs of O—H...O hydrogen bonds, forming undulating sheets parallel to the bc plane and enclosing R22(8 ring motifs. The sheets are linked by C—H...O hydrogen bonds and C—H...π interactions, forming a three-dimensional network.

Geometric modular action and transformation groups

International Nuclear Information System (INIS)

Summers, S.J.

1996-01-01

We study a weak form of geometric modular action, which is naturally associated with transformation groups of partially ordered sets and which provides these groups with projective representations. Under suitable conditions it is shown that these groups are implemented by point transformations of topological spaces serving as models for space-times, leading to groups which may be interpreted as symmetry groups of the space-times. As concrete examples, it is shown that the Poincare group and the de Sitter group can be derived from this condition of geometric modular action. Further consequences and examples are discussed. (orig.)

Comparative waste forms study

International Nuclear Information System (INIS)

Wald, J.W.; Lokken, R.O.; Shade, J.W.; Rusin, J.M.

1980-12-01

A number of alternative process and waste form options exist for the immobilization of nuclear wastes. Although data exists on the characterization of these alternative waste forms, a straightforward comparison of product properties is difficult, due to the lack of standardized testing procedures. The characterization study described in this report involved the application of the same volatility, mechanical strength and leach tests to ten alternative waste forms, to assess product durability. Bulk property, phase analysis and microstructural examination of the simulated products, whose waste loading varied from 5% to 100% was also conducted. The specific waste forms investigated were as follows: Cold Pressed and Sintered PW-9 Calcine; Hot Pressed PW-9 Calcine; Hot Isostatic Pressed PW-9 Calcine; Cold Pressed and Sintered SPC-5B Supercalcine; Hot Isostatic pressed SPC-5B Supercalcine; Sintered PW-9 and 50% Glass Frit; Glass 76-68; Celsian Glass Ceramic; Type II Portland Cement and 10% PW-9 Calcine; and Type II Portland Cement and 10% SPC-5B Supercalcine. Bulk property data were used to calculate and compare the relative quantities of waste form volume produced at a spent fuel processing rate of 5 metric ton uranium/day. This quantity ranged from 3173 L/day (5280 Kg/day) for 10% SPC-5B supercalcine in cement to 83 L/day (294 Kg/day) for 100% calcine. Mechanical strength, volatility, and leach resistance tests provide data related to waste form durability. Glass, glass-ceramic and supercalcine ranked high in waste form durability where as the 100% PW-9 calcine ranked low. All other materials ranked between these two groupings

Implications of a classification of forms of cooperative purchasing

NARCIS (Netherlands)

Schotanus, Fredo; Telgen, Jan; Wynstra, J.Y.F.; Dittrich, K.; Jaspers, F.P.H.

2005-01-01

Our main objective is to classify different forms of cooperative purchasing, i.e. purchasing groups. Based on a literature review, empirical findings, and new institutional economics we employ a classification: the highway matrix. In this matrix we distinguish five forms of cooperative purchasing

Group formation in early clinical project

DEFF Research Database (Denmark)

Østergaard, Gert Værge

Research shows that getting involved is a key aspect of learning, and a way of getting involved is through study groups [1]. Forming groups are always a theme that is discussed, both amongst faculty and students. There is a different approach at different semesters regarding this formation...

Natural analogue working group

International Nuclear Information System (INIS)

Come, B.; Chapman, N.

1986-01-01

A Natural Analogue Working Group was established by the Commission of the European Communities in 1985. The purpose of this group is to bring together modellers with earth scientists and others, so that maximum benefit can be obtained from natural analogue studies with a view to safe geological disposal of radioactive waste. The first meeting of this group was held in Brussels from November 5 to 7, 1985. The discussions mainly concerned the identification of the modellers' needs and of the earth scientists' capacity to provide for them. Following the debates, a written statement was produced by the Group; this document forms the core of the present Report. Notes and outlines of many of the presentations made are grouped in four appendixes. The valuable contribution of all those involved in the meeting is gratefully acknowledged

Nonlinear realization of general covariance group

International Nuclear Information System (INIS)

Hamamoto, Shinji

1979-01-01

The structure of the theory resulting from the nonlinear realization of general covariance group is analysed. We discuss the general form of free Lagrangian for Goldstone fields, and propose as a special choice one reasonable form which is shown to describe a gravitational theory with massless tensor graviton and massive vector tordion. (author)

The lichen-forming fungi of the Xanthoparmelia pulla group (Parmeliaceae, Ascomycota in Poland

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Katarzyna Szczepańska

2014-02-01

Full Text Available The paper presents the results of studies of Xanthoparmelia pulla group in Poland. The morphological and chemical analysis of herbarium materials confirmed the presence of four species of this group reported from Poland before. The study however, revealed considerable changes it the partiuclular species distribution. X. verruculifera, so far considered the most endangered species in the country, turned out to be the most frequent taxon. X. loxodes, regarded as common, has much less known localities than previously thought. This species was usually confused with X. verruculifera. Xanthoparmelia pulla is the rarest species and should be considered critically endangered in Poland. Most specimens of X. pulla collected in the country belong to X. delisei, which so far had only two historical records in Poland. All these taxa are characterized in terms of morphology, the content of secondary metabolites, ecology and distribution.

Generalized spacetimes defined by cubic forms and the minimal unitary realizations of their quasiconformal groups

International Nuclear Information System (INIS)

Guenaydin, Murat; Pavlyk, Oleksandr

2005-01-01

We study the symmetries of generalized spacetimes and corresponding phase spaces defined by Jordan algebras of degree three. The generic Jordan family of formally real Jordan algebras of degree three describe extensions of the minkowskian spacetimes by an extra 'dilatonic' coordinate, whose rotation, Lorentz and conformal groups are SO(d-1), SO(d-1,1) x SO(1,1) and SO(d,2) x SO(2,1), respectively. The generalized spacetimes described by simple Jordan algebras of degree three correspond to extensions of minkowskian spacetimes in the critical dimensions (d = 3,4,6,10) by a dilatonic and extra commuting spinorial coordinates, respectively. Their rotation, Lorentz and conformal groups are those that occur in the first three rows of the Magic Square. The Freudenthal triple systems defined over these Jordan algebras describe conformally covariant phase spaces. Following hep-th/0008063, we give a unified geometric realization of the quasiconformal groups that act on their conformal phase spaces extended by an extra 'cocycle' coordinate. For the generic Jordan family the quasiconformal groups are SO(d+2,4), whose minimal unitary realizations are given. The minimal unitary representations of the quasiconformal groups F 4(4) , E 6(2) , E 7(-5) and E 8(-24) of the simple Jordan family were given in our earlier work

5,11-Ditosyl-5H,11H-dibenzo[b,f][1,5]diazo­cine-6,12-dione acetic acid hemisolvate

Science.gov (United States)

Abbassi, Najat; Bassou, Oulemda; Rakib, El Mostapha; Saadi, Mohamed; El Ammari, Lahcen

2013-01-01

The mol­ecular structure of the title compound, C28H22N2O6S2·0.5CH3COOH, is built up from three fused rings, two six and one eight membered. The eight-membered ring shows a boat conformation and the dihedral angle between the two benzene groups attached thereto is 66.43 (11)°, resulting in a V-shaped geometry. Two tosyl substituents are bound to the N atoms. The planes through the tolyl rings are roughly perpendicular, as indicated by the dihedral angle of 82.44 (12)°. In the crystal, the mol­ecule and its inversion-related symmetry-equivalent are linked to the acetic acid solvent mol­ecule by non-classical O—H⋯O and C—H⋯O hydrogen bonds. Two half-occupied acetic acid solvent mol­ecules are disordered at the same site and linked by a center of symmetry. PMID:23634138

5,11-Ditosyl-5H,11H-dibenzo[b,f][1,5]diazo-cine-6,12-dione acetic acid hemisolvate.

Science.gov (United States)

Abbassi, Najat; Bassou, Oulemda; Rakib, El Mostapha; Saadi, Mohamed; El Ammari, Lahcen

2013-04-01

The mol-ecular structure of the title compound, C28H22N2O6S2·0.5CH3COOH, is built up from three fused rings, two six and one eight membered. The eight-membered ring shows a boat conformation and the dihedral angle between the two benzene groups attached thereto is 66.43 (11)°, resulting in a V-shaped geometry. Two tosyl substituents are bound to the N atoms. The planes through the tolyl rings are roughly perpendicular, as indicated by the dihedral angle of 82.44 (12)°. In the crystal, the mol-ecule and its inversion-related symmetry-equivalent are linked to the acetic acid solvent mol-ecule by non-classical O-H⋯O and C-H⋯O hydrogen bonds. Two half-occupied acetic acid solvent mol-ecules are disordered at the same site and linked by a center of symmetry.

Analysis of multidrug resistant group B streptococci with reduced penicillin susceptibility forming small, less hemolytic colonies.

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Hirotsugu Banno

Full Text Available Group B streptococci (GBS; Streptococcus agalactiae are the leading cause of neonatal invasive diseases and are also important pathogens for elderly adults. Until now, nearly all GBS with reduced penicillin susceptibility (PRGBS have shown β-hemolytic activity and grow on sheep blood agar. However, we have previously reported three PRGBS clinical isolates harboring a CylK deletion that form small less hemolytic colonies. In this study, we examined the causes of small, less hemolytic colony formation in these clinical isolates. Isogenic strains were sequenced to identify the mutation related to a small colony size. We identified a 276_277insG nucleic acid insertion in the thiamin pyrophosphokinase (tpk gene, resulting in premature termination at amino acid 103 in TPK, as a candidate mutation responsible for small colony formation. The recombinant strain Δtpk, which harbored the 276_277insG insertion in the tpk gene, showed small colony formation. The recombinant strain ΔcylK, which harbored the G379T substitution in cylK, showed a reduction in hemolytic activity. The phenotypes of both recombinant strains were complemented by the expression of intact TPK or CylK, respectively. Moreover, the use of Rapid ID 32 API and VITEK MS to identify strains as GBS was evaluated clinical isolates and recombinant strains. VITEK MS, but not Rapid ID 32 API, was able to accurately identify the strains as GBS. In conclusion, we determined that mutations in tpk and cylK caused small colonies and reduced hemolytic activity, respectively, and characterized the clinical isolates in detail.

Differential calculus on quantized simple Lie groups

Energy Technology Data Exchange (ETDEWEB)

Jurco, B. (Dept. of Optics, Palacky Univ., Olomouc (Czechoslovakia))

1991-07-01

Differential calculi, generalizations of Woronowicz's four-dimensional calculus on SU{sub q}(2), are introduced for quantized classical simple Lie groups in a constructive way. For this purpose, the approach of Faddeev and his collaborators to quantum groups was used. An equivalence of Woronowicz's enveloping algebra generated by the dual space to the left-invariant differential forms and the corresponding quantized universal enveloping algebra, is obtained for our differential calculi. Real forms for q {epsilon} R are also discussed. (orig.).

On the Tetragonal Forms of KMo 4O 6

Science.gov (United States)

McCarroll, W. H.; Ramanujachary, K. V.; Greenblatt, M.; Marsh, Richard E.

1995-06-01

A reexamination of the X-ray diffraction data for the tetragonal form of KMo4O6 prepared by fused salt electrolysis leads to the conclusion that the crystal structure is better described by using space group P 4/mbm and not P4¯ as previously reported. However, refinement in the new space group does not result in any significant changes in the atomic arrangement. Possible reasons for the significant difference between the c lattice parameter of this form of KMo4O6 and that prepared at high pressures are also discussed.

Group Contribution Based Process Flowsheet Synthesis, Design and Modelling

DEFF Research Database (Denmark)

d'Anterroches, Loïc; Gani, Rafiqul

2005-01-01

In a group contribution method for pure component property prediction, a molecule is described as a set of groups linked together to form a molecular structure. In the same way, for flowsheet "property" prediction, a flowsheet can be described as a set of process-groups linked together to represent...... the flowsheet structure. Just as a functional group is a collection of atoms, a process-group is a collection of operations forming an "unit" operation or a set of "unit" operations. The link between the process-groups are the streams similar to the bonds that are attachments to atoms/groups. Each process-group...... provides a contribution to the "property" of the flowsheet, which can be performance in terms of energy consumption, thereby allowing a flowsheet "property" to be calculated, once it is described by the groups. Another feature of this approach is that the process-group attachments provide automatically...

Exact solutions for chemical bond orientations from residual dipolar couplings

International Nuclear Information System (INIS)

Wedemeyer, William J.; Rohl, Carol A.; Scheraga, Harold A.

2002-01-01

New methods for determining chemical structures from residual dipolar couplings are presented. The fundamental dipolar coupling equation is converted to an elliptical equation in the principal alignment frame. This elliptical equation is then combined with other angular or dipolar coupling constraints to form simple polynomial equations that define discrete solutions for the unit vector(s). The methods are illustrated with residual dipolar coupling data on ubiquitin taken in a single anisotropic medium. The protein backbone is divided into its rigid groups (namely, its peptide planes and C α frames), which may be solved for independently. A simple procedure for recombining these independent solutions results in backbone dihedral angles φ and ψ that resemble those of the known native structure. Subsequent refinement of these φ-ψ angles by the ROSETTA program produces a structure of ubiquitin that agrees with the known native structure to 1.1 A C α rmsd

(E-Methyl 3-(3,4-dimethoxyphenyl-2-[(1,3-dioxoisoindolin-2-ylmethyl]acrylate

Directory of Open Access Journals (Sweden)

D. Kannan

2012-04-01

Full Text Available In the title compound, C21H19NO6, the isoindole ring system is essentially planar [maximum deviation = 0.019 (2 Å for the N atom] and is oriented at a dihedral angle of 51.3 (1° with respect to the benzene ring. The two methoxy groups are almost coplanar with the attached benzene ring [C—O—C—C = 3.7 (4 and 4.3 (4°]. The molecular conformation is stabilized by an intramolecular C—H...O hydrogen bond, which generates an S(9 ring motif. In the crystal, molecules are linked through bifurcated C—H...(O,O hydrogen bonds having R12(5 ring motifs, forming chains along the b-axis direction. The crystal packing is further stabilzed by π–π interactions [centriod–centroid distance = 3.463 (1 Å].

(E)-Methyl 3-(3,4-dimeth-oxy-phen-yl)-2-[(1,3-dioxoisoindolin-2-yl)meth-yl]acrylate.

Science.gov (United States)

Kannan, D; Bakthadoss, M; Lakshmanan, D; Murugavel, S

2012-04-01

In the title compound, C(21)H(19)NO(6), the isoindole ring system is essentially planar [maximum deviation = 0.019 (2) Å for the N atom] and is oriented at a dihedral angle of 51.3 (1)° with respect to the benzene ring. The two meth-oxy groups are almost coplanar with the attached benzene ring [C-O-C-C = 3.7 (4) and 4.3 (4)°]. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯O hydrogen bond, which generates an S(9) ring motif. In the crystal, mol-ecules are linked through bifurcated C-H⋯(O,O) hydrogen bonds having R(1) (2)(5) ring motifs, forming chains along the b-axis direction. The crystal packing is further stabilzed by π-π inter-actions [centriod-centroid distance = 3.463 (1) Å].

(Carbonato-κ2 O,O′)bis­(di-2-pyridyl­amine-κ2 N,N′)cobalt(III) bromide

Science.gov (United States)

Czapik, Agnieszka; Papadopoulos, Christos; Lalia-Kantouri, Maria; Gdaniec, Maria

2011-01-01

In the title compound, [Co(CO3)(C10H9N3)2]Br, a distorted octa­hedral coordination of the CoIII atom is completed by four N atoms of the two chelating di-2-pyridyl­amine ligands and two O atoms of the chelating carbonate anion. The di-2-pyridyl­amine ligands are nonplanar and the dihedral angles between the 2-pyridyl groups are 29.11 (9) and 37.15 (12)°. The coordination cation, which has approximate C 2 symmetry, is connected to the bromide ion via an N—H⋯Br− hydrogen bond. The ionic pair thus formed is further assembled into a dimer via N—H⋯O inter­actions about an inversion centre. A set of weaker C—H⋯O and C—H⋯Br− inter­actions connect the dimers into a three-dimensional network. PMID:21753946

Combined Waste Form Cost Trade Study

International Nuclear Information System (INIS)

Gombert, Dirk; Piet, Steve; Trickel, Timothy; Carter, Joe; Vienna, John; Ebert, Bill; Matthern, Gretchen

2008-01-01

A new generation of aqueous nuclear fuel reprocessing, now in development under the auspices of the DOE Office of Nuclear Energy (NE), separates fuel into several fractions, thereby partitioning the wastes into groups of common chemistry. This technology advance enables development of waste management strategies that were not conceivable with simple PUREX reprocessing. Conventional wisdom suggests minimizing high level waste (HLW) volume is desirable, but logical extrapolation of this concept suggests that at some point the cost of reducing volume further will reach a point of diminishing return and may cease to be cost-effective. This report summarizes an evaluation considering three groupings of wastes in terms of cost-benefit for the reprocessing system. Internationally, the typical waste form for HLW from the PUREX process is borosilicate glass containing waste elements as oxides. Unfortunately several fission products (primarily Mo and the noble metals Ru, Rh, Pd) have limited solubility in glass, yielding relatively low waste loading, producing more glass, and greater disposal costs. Advanced separations allow matching the waste form to waste stream chemistry, allowing the disposal system to achieve more optimum waste loading with improved performance. Metals can be segregated from oxides and each can be stabilized in forms to minimize the HLW volume for repository disposal. Thus, a more efficient waste management system making the most effective use of advanced waste forms and disposal design for each waste is enabled by advanced separations and how the waste streams are combined. This trade-study was designed to juxtapose a combined waste form baseline waste treatment scheme with two options and to evaluate the cost-benefit using available data from the conceptual design studies supported by DOE-NE

Equilibrium configurations of the conducting liquid surface in a nonuniform electric field

Science.gov (United States)

Zubarev, N. M.; Zubareva, O. V.

2011-01-01

Possible equilibrium configurations of the free surface of a conducting liquid deformed by a nonuniform external electric field are investigated. The liquid rests on an electrode that has the shape of a dihedral angle formed by two intersecting equipotential half-planes (conducting wedge). It is assumed that the problem has plane symmetry: the surface is invariant under shift along the edge of the dihedral angle. A one-parametric family of exact solutions for the shape of the surface is found in which the opening angle of the region above the wedge serves as a parameter. The solutions are valid when the pressure difference between the inside and outside of the liquid is zero. For an arbitrary pressure difference, approximate solutions to the problem are constructed and it is demonstrated the approximation error is small. It is found that, when the potential difference exceeds a certain threshold value, equilibrium solutions are absent. In this case, the region occupied by the liquid disintegrates, the disintegration scenario depending on the opening angle.

1,3-Dibenzyl-2-(2-chlorophenyl-4-methylimidazolidine

Directory of Open Access Journals (Sweden)

Augusto Rivera

2012-12-01

Full Text Available In the title compound, C24H25ClN2, the methine, methylene and methyl C atoms of the methyl-substituted imidazolidine ring are disordered over two sets of sites with a refined occupancy ratio of 0.834 (4:0.166 (4. Each disordered ring assumes an envelope conformation with an N atom as the flap. The pendant benzyl rings are oriented equatorially with respect to the imidazolidine ring. The chlorophenyl ring is inclined to the mean plane of the four planar atoms of the major component of the imidazolidine ring by 76.27 (12°. The dihedral angles between the chlorophenyl ring and the two benzyl rings are 55.31 (9 and 57.50 (8°; the dihedral angle between these latter rings is 71.59 (9°. In the crystal, molecules are linked by C—H...Cl interactions and a number of weak C—H...π interactions, involving all three aromatic rings, forming a three-dimensional structure.

The investigation of effectiveness of individual and group forms of learning a foreign language in Kazakhstan

Directory of Open Access Journals (Sweden)

Saltanat Meiramova

2015-12-01

Full Text Available It is known that the language classroom is the place where teachers and learners come together for interaction and students can learn English in natural settings. Group work is a teaching strategy at all levels of education and researchers have observed that group based assignments and discussions are a common feature of tertiary education. The effective use of group work in the language class can provide a valuable learning experience to students and give them the opportunity to practically experience the language exposure of the ideas presented and strengthen their learning. In this regard, this paper attempts to identify the efficiency of individual and group work teaching strategy of the students to excel at foreign language learning. Then, the paper aims to define the effect of individual and group work of students’ value participation in academic communication. Finally, the paper tries to determine the most effective methods for working in a group and individually with the help of the data obtained with the help of a purpose-designed questionnaire to assess their preference for different teaching methods.

Developing a typology of organisational forms of cooperative purchasing

NARCIS (Netherlands)

Schotanus, Fredo; Telgen, Jan

2007-01-01

This paper develops a typology for purchasing groups. In the typology, five main forms of cooperative purchasing are distinguished based on seven main dimensions. The forms are positioned in a matrix according to two distinguishing dimensions. These two dimensions are the ‘influence by all members

Tribo-systems for Sheet Metal Forming

DEFF Research Database (Denmark)

Bay, Niels

2009-01-01

The present paper gives an overview of more than 10 years work by the author’s research group through participation in national as well as international framework programmes on developing and testing environmentally friendly lubricants and tool materials and coatings inhibiting galling. Partners ......’s research group has especially been involved in the development of a system of tribo-tests for sheet metal forming and in testing and modelling of friction and limits of lubrication of new, environmentally friendly lubricants and tool materials....

When Inequality Fails: Power, Group Dominance, and Societal Change

OpenAIRE

Pratto, Felicia; Stewart, Andrew L.; Bou Zeineddine, Fouad

2013-01-01

Social dominance theory was developed to account for why societies producing surplus take and maintain the form of group-based dominance hierarchies, in which at least one socially-constructed group has more power than another, and in which men are more powerful than women and adults more powerful than children. Although the theory has always allowed for societies to differ in their severity of group-based dominance and how it is implemented, it has predicted that alternative forms of societa...

(3R,6S,7aS-3-Phenyl-6-(phenylsulfanylperhydropyrrolo[1,2-c]oxazol-5-one

Directory of Open Access Journals (Sweden)

Anthony D. Woolhouse

2009-05-01

Full Text Available Molecules of the title compound [systematic name: (2R,5S,7S-2-phenyl-7-phenylsulfanyl-1-aza-3-oxabicyclo[3.3.0]octan-8-one], C18H17NO2S, form high quality crystals even though they are only packed using C—H...O(carbonyl and weak C—H...S interactions. The dihedral angle between the aromatic rings is 85.53 (5°. The fused rings adopt envelope and twist conformations.

(5S,6R-6-Bromo-6-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one

Directory of Open Access Journals (Sweden)

Winai Ieawsuwan

2011-10-01

Full Text Available The title compound, C15H15BrO2, was synthesized by a Brønsted acid-catalysed domino electrocyclization-halogenation reaction. The five-membered ring is essentially planar (r.m.s. deviation 0.006 Å and forms a dihedral angle of 72.7 (3° with the attached phenyl ring. The six-membered heterocycle adopts a half-chair conformation. The crystal packing is stabilized by a C—H...O contact.

{N,N′-Bis[1-(pyridin-2-yl)ethyl­idene]­propane-1,3-diamine}­bromidocopper(II) tetra­fluoridoborate

OpenAIRE

Liu, Li-Jun

2011-01-01

In the title compound, [CuBr(C17H20N4)]BF4, the CuII ion is five-coordinated by the four N atoms of the tetradentate Schiff base ligand and by one bromide ion, thereby forming a square-pyramidal CuN4Br coordination geometry. The dihedral angle between the pyridine rings of the Schiff base is 54.39 (18)°. In the crystal, the components are linked by C—H...F interactions.

N′-(3,5-Dibromo-2-hydroxybenzylidene-2-methylbenzohydrazide

Directory of Open Access Journals (Sweden)

Chun-Bao Tang

2010-12-01

Full Text Available The asymmetric unit of the title compound, C15H12Br2N2O2, contains two independent molecules in which the dihedral angles between the benzene rings are 49.5 (7 and 66.4 (7°. Intramolecular O—H...N hydrogen bonds generate S(6 ring motifs in each molecule. In the crystal, molecules are linked through intermolecular N—H...O hydrogen bonds, forming chains along the b axis.

Ethyl 2-cyano-5-oxo-5-(thiophen-2-yl-3-(3,4,5-trimethoxyphenylpentanoate

Directory of Open Access Journals (Sweden)

M. Prabhuswamy

2012-12-01

Full Text Available In the title compound, C21H23NO6S, the dihedral angle between the thiopene and benzene rings is 88.66 (6°. In the crystal, molecules are connected by C—H...N and C—H...O hydrogen bonds, forming a tape along [10-1]. In addition, C—H...π and π–π stacking [centroid–centroid distance = 3.879 (2 Å between the thiophene rings] interactions are observed.

Crystal structure of cafenstrole

Directory of Open Access Journals (Sweden)

Gihaeng Kang

2015-08-01

Full Text Available The title compound (systematic name: N,N-diethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamide, C16H22N4O3S, is a triazole herbicide. The dihedral angle between the planes of the triazole and benzene ring planes is 88.14 (10°. In the crystal, C—H...O hydrogen bonds and weak C—H...π interactions link adjacent molecules, forming one-dimensional chains along the a axis.

3-[(2,4-Dichlorophenyliminomethyl]-2-hydroxy-5-methylbenzaldehyde

Directory of Open Access Journals (Sweden)

Işın Kılıç

2009-06-01

Full Text Available The title compound, C15H11Cl2NO2, is a Schiff base which adopts the phenol–imine tautomeric form in the solid state, being stabilized by a strong intramolecular O—H...N hydrogen bond. The molecule is almost planar (r.m.s. deviation for all non-H atoms = 0.049 Å, displaying a dihedral angle of 3.1 (3° between the planes of the two aromatic rings.

7-Fluoro-4-oxochromene-3-carbaldehyde

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Mohammad Asad

2011-04-01

Full Text Available In the title compound, C10H5FO3, the chromenone ring is essentially planar, with a maximum deviation of 0.039 (1 Å. The dihedral angle between the fluoro-subsituted benzene ring and the pyran ring is 1.92 (4°. In the crystal, molecules are connected via weak intermolecular C—H...O hydrogen bonds, forming supramolecular ribbons along the b axis. These ribbons are stacked down the a axis.

1,6-Bis[(2,2′:6′,2′′-terpyridin-4′-yloxy]hexane

Directory of Open Access Journals (Sweden)

Varvara I. Nikolayenko

2012-07-01

Full Text Available The molecule of the title compound, C36H32N6O2, lies about an inversion center, located at the mid-point of the central C—C bond of the diether bridge. The terminal pyridine rings form dihedral angles of 4.67 (7 and 26.23 (7° with the central ring. In the crystal, weak C—H...N and C—H...O interactions link the molecules into a three-dimensional network.

[Preparation and characterization of Forms A and B of benazepril hydrochloride].

Science.gov (United States)

Fang, Hong; Hu, Xiu-rong; Gu, Jian-ming; Chen, Guan-xi; Feng, Jian-yue; Tang, Gu-ping

2012-11-01

To prepare Form A and Form B of benazepril hydrochloride and to compare the differences in spectrums, thermodynamics and crystal structure between two polymorphic forms. Form A and Form B of benazepril hydrochloride were characterized by Fourier transform infrared spectroscopy (IR), thermal gravimetric analysis (TG), differential scanning calorimetry (DSC), powder x-ray diffraction (PXRD) and single crystal x-ray diffraction (SCXRD). Preparation method, crystal structure and polymorphic stability of Form A and Form B of benazepril hydrochloride were obtained. Based on the analysis of crystal structure of both polymorphs, Form A belonged to monoclone space group P2(1) with a=7.8655(4)Å, b= 11.7700(6)Å, c= 13.5560(7)Å, β= 102.9470(10)°, V=1223.07 (11)Å(3) and Z=2, while Form B belonged to orthorhombic space group P212121, with a=7.9353(8)Å, b=11.6654(11)Å, c=26.6453(16)Å, V=2466.5(4)Å(3) and Z=4. From the DSC and XRD results, Form B of benazepril hydrochloride could be transformed into Form A after heating treatment. Form A and Form B of benazepril hydrochloride are both anhydrous and displayed different polymorphs due to different molecular configuration. Furthermore, Form A exhibits more stable than Form B at high temperatures.

Forming of political opinion and decision

International Nuclear Information System (INIS)

Urban, K.

1980-01-01

Taking the SNR-300 reactor in Kalkar as an example, the process of forming of political opinion and decision is reconstructed in order to get a picture of typical consensus- and conflict patterns in the discussion of safety problems. On this basis, it should be possible to derive a freedom of action for the political and administrative managing of safety matters by means of feed back with social groups. As a crucial point the aspects concerning the steps of the forming of political opinion and decision are examined. (DG) [de

Matrix isolation FT-IR spectroscopy and molecular orbital study of sarcosine methyl ester

Science.gov (United States)

Gómez-Zavaglia, A.; Fausto, R.

2004-02-01

N-methylglycine methyl ester (sarcosine-Me) has been studied by matrix isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d,p) and 6-31++G(d,p) basis set, respectively. Twelve different conformers were located in the potential energy surface of the studied compound, with the ASC conformer being the ground conformational state. This form is analogous to the dimethylglycine methyl ester most stable conformer and is characterized by a NH⋯O intramolecular hydrogen bond; in this form, the ester group assumes the cis configuration and the OC-C-N and Lp-N-C-C (where Lp is the nitrogen lone electron pair) dihedral angles are ca. -17.8 and 171.3°, respectively. The second most stable conformer ( GSC) differs from the ASC conformer essentially in the conformation assumed by the methylamino group, which in this case is gauche ( Lp-N-C-C dihedral angle equal to 79.4°). On the other hand, the third most stable conformer ( AAC) differs from the most stable form in the conformation of the OC-C-N axis (151.4°). These three forms were predicted to differ in energy by less than ca. 5 kJ mol -1 and represent ≈95% of the total conformational population at room temperature. FT-IR spectra were obtained for sarcosine-Me isolated in argon matrices (T=9 K) revealing the presence in the matrices of the three lowest energy conformers predicted by the calculations. The matrices were prepared by deposition of the vapour of the compound using two different nozzle temperatures, 25 and 60 °C. The relative populations of the three conformers trapped in the matrices were found to be consistent with occurrence of conformational cooling during matrix deposition and with a stabilization of the most polar GSC and AAC conformers in the matrices compared to the gas phase. Indeed, like it was previously observed for the methyl ester of dimethylglycine [Phys. Chem. Chem. Phys. 5 (2003) 52] the different

Technical area status report for low-level mixed waste final waste forms

International Nuclear Information System (INIS)

Mayberry, J.L.; DeWitt, L.M.; Darnell, R.

1993-08-01

The Final Waste Forms (FWF) Technical Area Status Report (TASR) Working Group, the Vitrification Working Group (WG), and the Performance Standards Working Group were established as subgroups to the FWF Technical Support Group (TSG). The FWF TASR WG is comprised of technical representatives from most of the major DOE sites, the Nuclear Regulatory Commission (NRC), the EPA Office of Solid Waste, and the EPA's Risk Reduction Engineering Laboratory (RREL). The primary activity of the FWF TASR Working Group was to investigate and report on the current status of FWFs for LLNM in this TASR. The FWF TASR Working Group determined the current status of the development of various waste forms described above by reviewing selected articles and technical reports, summarizing data, and establishing an initial set of FWF characteristics to be used in evaluating candidate FWFS; these characteristics are summarized in Section 2. After an initial review of available information, the FWF TASR Working Group chose to study the following groups of final waste forms: hydraulic cement, sulfur polymer cement, glass, ceramic, and organic binders. The organic binders included polyethylene, bitumen, vinyl ester styrene, epoxy, and urea formaldehyde. Section 3 provides a description of each final waste form. Based on the literature review, the gaps and deficiencies in information were summarized, and conclusions and recommendations were established. The information and data presented in this TASR are intended to assist the FWF Production and Assessment TSG in evaluating the Technical Task Plans (TTPs) submitted to DOE EM-50, and thus provide DOE with the necessary information for their FWF decision-making process. This FWF TASR will also assist the DOE and the MWIP in establishing the most acceptable final waste forms for the various LLMW streams stored at DOE facilities

Crystal structure of 3-methoxy-2-[5-(naphthalen-1-yl-4,5-dihydro-1H-pyrazol-3-yl]phenol

Directory of Open Access Journals (Sweden)

Dongsoo Koh

2015-11-01

Full Text Available In the title compound, C20H18N2O2, the central pyrazoline ring has an envelope conformation with the atom substituted by the naphthalene ring as the flap. It bridges a benzene ring and a naphthalene ring system which are almost normal to one another, making a dihedral angle of 82.03 (6 °. There is an intramolecular O—H...N hydrogen bond forming an S(6 ring motif. In the crystal, molecules are linked by pairs of N—H...π interactions, forming inversion dimers. There are also C—H...π interactions present and the dimers are linked via C—H...O hydrogen bonds, forming ribbons propagating along the a-axis direction.

2,4-Bis(4-fluorophenyl-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one

Directory of Open Access Journals (Sweden)

S. Rizwana Begum

2013-10-01

Full Text Available The asymmetric unit of the title compound, C22H23F2NO, contains two independent molecules, A and B. The bicyclic system adopts a twin-chair conformation in both molecules. The dihedral angles between the fluorophenyl rings are 55.27 (8 and 56.37 (7° in molecules A and B, respectively. The NH groups are not involved in hydrogen bonding due to the steric hindrance of fluorophenyl groups. The crystal structure features weak C—H...O interactions.

FORMING PROFESSIONAL SKILLS OF THE PROSPECTIVE HEADS OF CHILDREN'S DANCE GROUPS DURING THE CHOREOGRAPHIC ACTIVITIES IN THE COURSE "FOLK DANCE THEORY AND METHODOLOGY"

Directory of Open Access Journals (Sweden)

Volodymyr Kotov

2016-11-01

Full Text Available The article highlights the urgent problem of contemporary art pedagogy – involvement to training future professional choreographic traditions of different nations. Addressing to this problem is caused by a number of socio-political events in Ukraine, mainstreaming of national and international education, integration of Ukrainian education with the European educational space, intensive development of domestic students’ intercultural communication with young people from different countries, which is the basis for updating national art education. Prospective choreographers, who are being training at pedagogical universities to manage children's dance groups, should actively be involved into creating their own productions of folk dance various genres. It promotes the formation of choreographers’ professional competence and pedagogical skills. The development of Georgian "Lezginka" is proposed – a joint creative work of the teacher and students who get higher education degree in SHEE “Donbass State Pedagogical University” (Bachelor's Degree. Development of the dance contains schematic drawings of dance figures, it is recommended for use in forming choreographers’ professional skills while studying the course "Folk Dance Theory and Methodology". The author admits that folklore material requires a cautious, respectful attitude. Therefore, modern folk stage dances are integrally to combine traditional choreographic manner with its new interpretations. The author believes the actual capture of different nations’ choreographic culture improves intercultural youth communication; involves future professionals into the traditions of different nations; form professional skills of managers of children’s dance groups. The author concluded that a dance always reflects consciousness of different nations; future choreographers should be aware of characteristic features of dances of different world nations so that on the basis of traditional

Four crystal forms of a Bence-Jones protein

International Nuclear Information System (INIS)

Makino, Debora L.; Henschen-Edman, Agnes H.; McPherson, Alexander

2004-01-01

Four crystal forms have been grown and characterized by X-ray diffraction of a Bence-Jones protein collected from the urine of a multiple myeloma patient more than 40 y ago. The trigonal crystal form may shed some light on the formation of fibrils common to certain storage diseases. Four crystal forms have been grown and characterized by X-ray diffraction of a Bence-Jones protein collected from the urine of a multiple myeloma patient more than 40 years ago. Closely related tetragonal and orthorhombic forms belonging to space groups P4 3 2 1 2 and P2 1 2 1 2 1 , with unit-cell parameters a = b = 68.7, c = 182.1 and a = 67.7, b = 69.4, c = 87.3 Å, diffract to 1.5 and 1.9 Å, respectively. Two closely related trigonal forms, both belonging to space group P3 1 21 with unit-cell parameters a = b = 154.3 Å but differing by a doubling of the c axis, one 46.9 Å and the other 94.0 Å, diffract to 2.9 and 2.6 Å resolution, respectively. The trigonal crystal of short c-axis length shows a positive indication of twinning. The trigonal crystal of longer c axis, which appeared only after eight months of incubation at room temperature, is likely to be composed of proteolytically degraded molecules and unlike the other crystal forms contains two entire Bence-Jones dimers in the asymmetric unit. This latter crystal form may shed some light on the formation of fibrils common to certain storage diseases

Gamma gamma technology group

Indian Academy of Sciences (India)

The purpose of the meeting was to form a group of people who ... able by looking at the energy deposited at the face of the final dipole, 4.5 m from ... A F Zarnecki has made a good start on background studies, V Telnov has proposed.

Flight mechanics of a tailless articulated wing aircraft

International Nuclear Information System (INIS)

Paranjape, Aditya A; Chung, Soon-Jo; Selig, Michael S

2011-01-01

This paper investigates the flight mechanics of a micro aerial vehicle without a vertical tail in an effort to reverse-engineer the agility of avian flight. The key to stability and control of such a tailless aircraft lies in the ability to control the incidence angles and dihedral angles of both wings independently. The dihedral angles can be varied symmetrically on both wings to control aircraft speed independently of the angle of attack and flight path angle, while asymmetric dihedral can be used to control yaw in the absence of a vertical stabilizer. It is shown that wing dihedral angles alone can effectively regulate sideslip during rapid turns and generate a wide range of equilibrium turn rates while maintaining a constant flight speed and regulating sideslip. Numerical continuation and bifurcation analysis are used to compute trim states and assess their stability. This paper lays the foundation for design and stability analysis of a flapping wing aircraft that can switch rapidly from flapping to gliding flight for agile manoeuvring in a constrained environment.

Flight mechanics of a tailless articulated wing aircraft

Energy Technology Data Exchange (ETDEWEB)

Paranjape, Aditya A; Chung, Soon-Jo; Selig, Michael S, E-mail: sjchung@illinois.edu [Department of Aerospace Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801 (United States)

2011-06-15

This paper investigates the flight mechanics of a micro aerial vehicle without a vertical tail in an effort to reverse-engineer the agility of avian flight. The key to stability and control of such a tailless aircraft lies in the ability to control the incidence angles and dihedral angles of both wings independently. The dihedral angles can be varied symmetrically on both wings to control aircraft speed independently of the angle of attack and flight path angle, while asymmetric dihedral can be used to control yaw in the absence of a vertical stabilizer. It is shown that wing dihedral angles alone can effectively regulate sideslip during rapid turns and generate a wide range of equilibrium turn rates while maintaining a constant flight speed and regulating sideslip. Numerical continuation and bifurcation analysis are used to compute trim states and assess their stability. This paper lays the foundation for design and stability analysis of a flapping wing aircraft that can switch rapidly from flapping to gliding flight for agile manoeuvring in a constrained environment.

Light extinction method for diagnostics of particles sizes formed in magnetic field

Science.gov (United States)

Myshkin, Vyacheslav; Izhoykin, Dmitry; Grigoriev, Alexander; Gamov, Denis; Leonteva, Daria

2018-03-01

The results of laser diagnostics of dispersed particles formed upon cooling of Zn vapor are presented. The radiation attenuation in the wavelength range 420-630 nm with a step of 0.3 nm was registered. The attenuation coefficients spectral dependence was processed using known algorithms for integral equation solving. The 10 groups of 8 attenuation coefficients were formed. Each group was processed taking with considering of previous decisions. After processing of the 10th group of data, calculations were repeated from the first one. Data of the particles sizes formed in a magnetic field of 0, 44 and 76 mT are given. A model of physical processes in a magnetic field is discussed.

Identifying Strategic Groups: An Assessment in Mexican Franchises

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Cesario Armando Flores Villanueva

2017-07-01

Full Text Available The formation of strategic groups in the franchising sector has been previously documented in the context of different countries. Our proposal is the franchise industry in Mexico should be formed by groups of differentiated franchisors. The identification and analysis of the different strategic groups formed in the franchise system of the Mexican market is the objective of this research. Our evaluation was performed using the factor analysis technique in a sample of 167 franchises of national origin. Seven strategic dimensions supported by the theory of scarce resources and agency theory make up the existence of differentiated groups of franchisors in the Mexican market. Our research confirmed the identification of five strategic groups called: rapid growth, converters, experienced and international franchisors, high entry fees and expensive conservatives, which use differentiated strategies to compete in the Mexican market.

Determinants of Practising Selected Forms of Physical Activity in a Group of Administrative and Office Workers

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Kowalczyk Anna

2016-03-01

Full Text Available Introduction. In recent years, a decline in the level of physical activity has been observed all over the world. The number of professions where work is performed in a sitting position has increased. This has had many consequences for our health, the society, and the economy. The aim of this work was to determine which forms of physical activity are the most popular in administrative and office workers, depending on the motives which encourage them to be active. Material and methods. In 2014, a diagnostic survey was carried out among 937 persons in administrative and office positions using a questionnaire form designed by the authors. The study involved persons aged 18 to 65 years, and most of the respondents were female (n = 669. A qualitative analysis of the data was carried out using logistic regression, and the findings were considered statistically significant at p < 0.05. Results. Changing the shape of one’s body was found to be the main determinant of using the gym among the respondents. Persons who jogged regularly, on the other hand, did so in order to increase physical fitness, and those who practised Nordic walking were motivated by the need to care for their health. As far as swimming is concerned, persons who had friends that engaged in this form of activity undertook it almost ten times more often than those who did not have such support from their family and friends (OR = 9.58. Respondents who desired to meet new people were over five times more likely to choose team games as an active form of spending their leisure time (OR = 5.21 than other respondents. Finally, those who engaged in physical activity in order to strengthen family bonds preferred playing and playing games with children in the open air. Conclusions. The predominant forms of physical activity which were regularly performed by the respondents were walking, cycling, and doing gymnastic exercise at home. The respondents were mainly motivated to pursue these

Problems in the theory of modular forms

CERN Document Server

Murty, M Ram; Graves, Hester

2016-01-01

This book introduces the reader to the fascinating world of modular forms through a problem-solving approach. As such, besides researchers, the book can be used by the undergraduate and graduate students for self-instruction. The topics covered include q-series, the modular group, the upper half-plane, modular forms of level one and higher level, the Ramanujan τ-function, the Petersson inner product, Hecke operators, Dirichlet series attached to modular forms and further special topics. It can be viewed as a gentle introduction for a deeper study of the subject. Thus, it is ideal for non-experts seeking an entry into the field. .

1,10,10-Trimethyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-2-ol

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Moha Berraho

2013-08-01

Full Text Available The title compound, C17H21NO2, was synthesized by the reaction of (1R-(+-3-benzylcamphor and hydroxylamine. The oxazole ring makes a dihedral angle of 23.42 (16° with the phenyl ring. The six-membered ring of the norboryl group adopts a boat conformation, whereas each of the five-membered rings of the norboryl group displays a flattened envelope conformation, with the C atom carrying the methyl groups representing the flap for both rings. In the crystal, molecules are linked into zigzag chains propagating along the b axis by O—H...N hydrogen bonds.

On the geometry of certain irreducible non-torus plane sextics

DEFF Research Database (Denmark)

Eyral, Christophe; Oka, Mutsuo

2009-01-01

An irreducible non-torus plane sextic with simple singularities is said to be special if its fundamental group factors to a dihedral group. There exist (exactly) ten configurations of simple singularities that are realizable by such curves. Among them, six are realizable by non-special sextics...... as well. We conjecture that for each of these six configurations there always exists a non-special curve whose fundamental group is abelian, and we prove this conjecture for three configurations (another one has already been treated in one of our previous papers). As a corollary, we obtain new explicit...

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

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Yong-Sheng Yan

2012-03-01

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

Urban form relationships with walk trip frequency and distance among youth.

Science.gov (United States)

Frank, Lawrence; Kerr, Jacqueline; Chapman, Jim; Sallis, James

2007-01-01

To assess the relationship among objectively measured urban form variables, age, and walking in youth. Cross-sectional analyses of travel diary data mapped against urban form characteristics within a 1-km buffer of participant's place of residence. Setting. Youth in the Atlanta, Georgia region with selection stratified by income, household size, and residential density. A total of 3161 5- to 20-year-olds who completed 2-day travel diaries. Diaries of those under 15 years were completed by a parent or legal guardian. Walking distances were calculated from a 2-day travel diary. Residential density, intersection density, land use mix, and commercial and recreation space were assessed within a 1-km network distance around residences. Analysis. Logistic regression analyses were performed for each urban form variable by age groups controlling for the demographic variables. All variables were then entered simultaneously into an analysis of the whole sample. All five urban form variables tested were related to walking. Recreation space was the only variables associated with walking across the four different age groups. All the urban form variables were related to walking in the 12 to 15 years age cohort. For this group, the odds of walking were 3. 7 times greater for those in highest- versus lowest-density tertile and 2.6 times greater for those with at least one commercial and 2.5 times greater for those with at least one recreational destination within 1 km from home. In the analysis of the full sample, number of cars, recreation space, and residential density were most strongly related to walking. Access to recreation or open space was the most important urban form variable related to walking for all age groups. Children aged 12 to 15 years old may be particularly influenced by urban form.

5-(2,5-Dioxooxolan-3-yl-8-methyl-3,3a,4,5-tetrahydro-1H-naphtho[1,2-c]furan-1,3-dione

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Y. Z. Guo

2013-02-01

Full Text Available In the title compound, C17H14O6, the dihedral angle between the two anhydride rings is 76.01 (8°while the dihedral angles between the benzene and anhydride rings are 42.60 (7 and 68.94 (7°. The cyclohexene ring of the tetrahydronaphthalene unit exhibits an envelope conformation.

The cystic form of rheumatoid arthritis

International Nuclear Information System (INIS)

Dijkstra, P.F.; Gubler, F.M.; Maas, A.

1988-01-01

A nonerosive form of rheumatoid arthritis (R.A.) was found in 62 patients out of 660 patients with R.A.. These 62 patients exhibit slowly progressive cystic changes in about the same joints in which usually erosions develop in classic R.A.. The E.S.R. is often low, half of the patients remained seronegative and there are 35 males and 27 females in the group. A smaller group of 15 out of these patients could be followed from a stage wherein the radiographs were normal to a stage of extensive cystic changes, over a period of at least 6 years. An attempt is made to delineate this group within the rheumatoid arthritis disease entity. (orig.) [de

On the structure of Selmer groups of $p$-ordinary modular forms over $\\mathbf{Z}_p$-extensions

OpenAIRE

Kidwell, Keenan

2016-01-01

We prove analogues of the major algebraic results of Greenberg-Vatsal for Selmer groups of $p$-ordinary newforms over $\\mathbf{Z}_p$-extensions which may be neither cyclotomic nor anticyclotomic, under a number of technical hypotheses, including a cotorsion assumption on the Selmer groups. The main complication which arises in our work is the possible presence of finite primes which can split completely in the $\\mathbf{Z}_p$-extension being considered, resulting in the local cohomology groups...

Induction interview form in EDH

CERN Multimedia

Information technology Department, AIS (Administrative Information Services) Group,

2007-01-01

As part of the efforts to rationalise administrative procedures, the IT and HR Departments have developed a new EDH form for induction interviews, which can be accessed using the link below. In accordance with Administrative Circular No. 2 ('Recruitment, Appointment and possible developments regarding the contractual position of Staff Members', Rev. 3), the work and training objectives to be achieved during the probation period shall be specified in writing to all new staff members during an induction interview. The interview shall take place between the new staff member and his supervisor within six weeks of him taking up his duties at the latest. https://edh.cern.ch/Document/MAPS/Induction (or from the EDH desktop, by clicking on 'Other Tasks' and going to the 'HR & Training' heading) Please note that this form is to be used exclusively for new staff members. A separate EDH form will be developed for fellows. Information technology Department, AIS (Administrative Information Services) Group Human...

Induction interview form in EDH

CERN Document Server

Information technology Department, AIS (Administrative Information Services) Group

2007-01-01

As part of the efforts to rationalise administrative procedures, the IT and HR Departments have developed a new EDH form for induction interviews, which can be accessed using the link below. In accordance with Administrative Circular No. 2 ('Recruitment, Appointment and possible developments regarding the contractual position of Staff Members', Rev. 3), the work and training objectives to be achieved during the probation period shall be specified in writing to all new staff members during an induction interview. The interview shall take place between the new staff member and his supervisor within six weeks of his taking up his duties at the latest. https://edh.cern.ch/Document/MAPS/Induction1) (or from the EDH desktop, by clicking on 'Other Tasks' and going to the 'HR & Training' heading) Please note that this form is to be used exclusively for new staff members. A separate EDH form will be developed for fellows.Information technology Department, AIS (Administrative Information Services) Group Human Re...

Modular forms a classical approach

CERN Document Server

Cohen, Henri

2017-01-01

The theory of modular forms is a fundamental tool used in many areas of mathematics and physics. It is also a very concrete and "fun" subject in itself and abounds with an amazing number of surprising identities. This comprehensive textbook, which includes numerous exercises, aims to give a complete picture of the classical aspects of the subject, with an emphasis on explicit formulas. After a number of motivating examples such as elliptic functions and theta functions, the modular group, its subgroups, and general aspects of holomorphic and nonholomorphic modular forms are explained, with an emphasis on explicit examples. The heart of the book is the classical theory developed by Hecke and continued up to the Atkin-Lehner-Li theory of newforms and including the theory of Eisenstein series, Rankin-Selberg theory, and a more general theory of theta series including the Weil representation. The final chapter explores in some detail more general types of modular forms such as half-integral weight, Hilbert, Jacob...

N,N′-Bis(diphenylmethylbenzene-1,4-diamine

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Aeed S. Al-Fahdawi

2014-01-01

Full Text Available The complete molecule of the title compound, C32H28N2, is generated by crystallographic inversion symmetry. The dihedral angles between the central aromatic ring and the pendant adjacent rings are 61.37 (16 and 74.20 (14°. The N—H group does not participate in hydrogen bonds and there are no aromatic π–π stacking interactions in the crystal.

5-(5-Bromo-2-methoxyphenyl-2-fluoropyridine

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Muhammad Adeel

2012-09-01

Full Text Available In the title compound, C12H9BrFNO, the dihedral angle between the aromatic rings is 51.39 (5°; the C atom of the methoxy group is close to being coplanar with its attached ring (r.m.s. deviation = 0.0172 Å] and is oriented away from the pyridine ring. In the crystal, molecules interact by van der Waals forces.

(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°].