Analysis of nonvalent interactions in the crystals of conformational polymorphs of the composition C a H b N c O d S e by means of molecular voronoi-dirichlet polyhedra

被引：9
|
作者：
Serezhkin, V. N. [1 ]
Serezhkina, L. B. [1 ]
Pushkin, D. V. [1 ]
机构：
[1] Samara State Univ, Samara 443011, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 85卷 / 05期
基金：
俄罗斯基础研究基金会;
关键词：
nonvalent interactions; molecular Voronoi-Dirichlet polyhedra; crystals; conformational polymorphism; ANALYZING INTERMOLECULAR INTERACTIONS; COORDINATION NUMBERS; SATURATED-HYDROCARBONS; SPATIAL STRUCTURE; SULFATHIAZOLE; ADSORPTION; HEATS;
D O I：
10.1134/S0036024411050281
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Nonvalent interactions in crystals of compounds of the composition C (a) H (b) N (c) O (d) S (e) that exhibit conformational polymorphism and have no fewer than four structurally characterized modifications are analyzed using molecular Voronoi-Dirichlet polyhedrals. A unique combination of the types of occurring intra- and intermolecular nonvalent contacts is shown to correspond to each conformational polymorph. Nonvalent interactions involving hydrogen atoms are found to occur most often in crystal structures, and least often those involving S, N, and O atoms.
引用
收藏
页码：826 / 834
页数：9
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