Results 11 to 20 of about 135,084 (261)
Molecules, 2021 X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C ...
Rodrigo A. Lemos Silva +4 more
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Quantifying intermolecular interactions of ionic liquids using cohesive energy densities [PDF]
Royal Society Open Science, 2017 For ionic liquids (ILs), both the large number of possible cation + anion combinations and their ionic nature provide a unique challenge for understanding intermolecular interactions.
Kevin R. J. Lovelock
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Analysis of Protein-Protein Interactions for Intermolecular Bond Prediction
Molecules, 2022 Protein-protein interactions often involve a complex system of intermolecular interactions between residues and atoms at the binding site. A comprehensive exploration of these interactions can help reveal key residues involved in protein-protein ...
Justin Z. Tam +3 more
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Intermolecular Covalent Interactions: Nature and Directionality
Chemistry – A European Journal, 2023 AbstractQuantum chemical methods were employed to analyze the nature and the origin of the directionality of pnictogen (PnB), chalcogen (ChB), and halogen bonds (XB) in archetypal FmZ⋅⋅⋅F− complexes (Z=Pn, Ch, X), using relativistic density functional theory (DFT) at ZORA‐M06/QZ4P.
Lucas de Azevedo Santos +3 more
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Intermolecular interactions in a phenol-substituted benzimidazole
Acta Crystallographica Section E: Crystallographic Communications, 2019 Hydrogen bonding plays an important role in the design of solid-state structures and gels with desirable properties. 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1H-benzimidazole was isolated as the acetone disolvate, C22H20N2O2·2C3H6O.
David K. Geiger +2 more
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(E)-Benzyl 2-{4-[ethyl(2-hydroxyethyl)amino]benzylidene}hydrazinecarbodithioate
IUCrData, 2021 In the title compound, C19H23N3OS2, the dihedral angle between the aromatic rings is 86.80 (8)° and the tertiary amine grouping is almost planar (bond-angle sum at the N atom = 360.0°).
Hui Guo, Wenli Du, Haoyu Zhou
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Versatility of the Cyano Group in Intermolecular Interactions
Molecules, 2020 Several cyano groups are added to an alkane, alkene, and alkyne group so as to construct a Lewis acid molecule with a positive region of electrostatic potential in the area adjoining these substituents.
Steve Scheiner
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Phosphate Stabilization of Intermolecular Interactions [PDF]
Journal of Proteome Research, 2005 Receptor heteromerization is an important phenomenon that results from the interaction of epitopes on two receptors. Previous studies have suggested the possibility of Dopamine D2-NMDA receptors' interaction. We believe that the interaction is through an acidic epitope of the NMDA NR1 subunit (KVNSEEEEEDA) and a basic epitope of the D2 third ...
Shelley N, Jackson +3 more
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Molecules, 2022 The effect of substitution on intermolecular interactions was investigated in a series of 1,6-anhydro-2,3-epimino-hexopyranoses. The study focused on the qualitative evaluation of intermolecular interactions using DFT calculations and the comparison of ...
Martin Jakubec +3 more
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4-Chloro-1-[2-(2-chlorophenyl)ethyl]-2-nitrobenzene
IUCrData, 2016 In the title compound, C14H11Cl2NO2, the dihedral angle between the phenyl rings is 8.60 (17)° and the nitro group makes a dihedral anle of 29.4 (4)° with its attached ring. The crystal structure features C—H...O hydrogen bonds and π–π interactions.
H. S. Yeshwanthkumar +6 more
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