期刊
CRYSTAL GROWTH & DESIGN
卷 5, 期 6, 页码 2180-2189出版社
AMER CHEMICAL SOC
DOI: 10.1021/cg050098z
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Elements of a theory of crystal packing are presented in the form of a systematic analysis of crystal packing molecular pairs, i.e., neighboring molecule-molecule pairs in the crystal, rather than in terms of selected intermolecular atom-atom contacts. Intermolecular energies, based on the molecular electron density distribution and partitioned over Coulombic, polarization, dispersion, and repulsion contributions, are calculated for such pairs by the Pixel-semiclassical density sums (SCDS) method, recently updated for a better treatment of the dependence between electron density overlap and repulsion energy. The advantages of the pairs treatment are illustrated by a study of the six known polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, in which diffuse interactions between aromatic rings over a wide range of stacking modes are shown to contribute more to the cohesive energy than do lateral interactions between polar moieties, often described as weak hydrogen bonds.
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