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Coordination Numbers and Critical Topology of Hydrocarbons with Z″ = 2
Journal of Structural Chemistry ( IF 1.2 ) Pub Date : 2020-05-01 , DOI: 10.1134/s0022476620050108
D. M. Gridin , A. M. Banaru

A statistical analysis of molecular coordination numbers for the crystal structures of 316 bisystem hydrocarbons with Z″ = 2 is carried out. The relationship between coordination numbers, the topological type of networks, and the intermolecular interaction energy calculated by the 6-exp method is studied. It is found that critical networks most often do not correspond to the criteria of minimum networks, i.e. a set of contacts generating the crystal structure is redundant for the structural class. The geometric and energy criteria of the critical network are shown to yield inconsistent results in the structures of bisystem hydrocarbons more often than in monosystem ones.

中文翻译:

Z″ = 2 的碳氢化合物的配位数和临界拓扑

对Z″=2的316种双系烃的晶体结构进行了分子配位数的统计分析。研究了配位数、网络拓扑类型和6-exp方法计算的分子间相互作用能之间的关系。发现关键网络通常不符合最小网络的标准,即生成晶体结构的一组接触对于结构类来说是多余的。与单系统相比,临界网络的几何和能量标准在双系统碳氢化合物的结构中产生不一致的结果更常见。
更新日期:2020-05-01
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