Results 21 to 30 of about 3,100,919 (260)
Weak Intermolecular Interactions in a Series of Bioactive Oxazoles
Molecules, 2021 The intermolecular interactions in a series of nine similar 4,5-phenyl-oxazoles were studied on the basis of crystal structures determined by X-ray diffraction. The crystal architectures were analyzed for the importance and hierarchies of different, weak
Anita M. Grześkiewicz +2 more
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Peripheral halogen atoms in multi-resonant thermally activated delayed fluorescence emitters: The role of heavy atom on intermolecular interactions and spin orbit coupling [PDF]
, 2023 Multi-resonant thermally activated delayed fluorescence materials (MR-TADF) can show narrow-band emission with high photoluminescence quantum efficiency, desirable for applications in organic light emitting diodes (OLEDS). However, they frequently suffer
Tomas, Matulaitis +6 more
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Hydration and Intermolecular Interactions in Carboxylic Acids
Конденсированные среды и межфазные границы, 2020 At the moment, the most accurate and reliable information about intermolecular interactions in low-molecular compounds and their polymer analogues can be obtained by means of combined UV, visible, and IR spectroscopy.
Vladimir F. Selemenev +7 more
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Intermolecular Electrostatic Interactions in the Short Range: a Quantum Chemical Topology Analysis [PDF]
, 2021 A correct description of electrostatic interactions is crucial in molecular modelling. The approximate treatment in terms of point charges or higher order multipoles leads to accurate results in the long range, but becomes troublesome in the short-range ...
Fernando Jiménez-Grávalos [0000-0002-9181-5234] +1 more
core
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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Intermolecular Covalent Interactions: Nature and Directionality
Chemistry – A European Journal, 2023 Abstract Quantum 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 F m Z⋅⋅⋅F − complexes (Z=Pn, Ch, X), using ...
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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