Applied Topological Analysis of Crystal Structures with the Program Package ToposPro

被引：2653

作者：

Blatov, Vladislav A. ^{[1
,2
]}

Shevchenko, Alexander P. ^{[1
]}

Proserpio, Davide M. ^{[1
,3
]}

机构：

[1] Samara State Univ, SCTMS, Samara 443011, Russia

[2] King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah 21589, Saudi Arabia

[3] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy

来源：

CRYSTAL GROWTH & DESIGN | 2014年 / 14卷 / 07期

基金：

俄罗斯基础研究基金会;

关键词：

METAL-ORGANIC FRAMEWORKS; HYDROGEN-BONDED FRAMEWORKS; CANCRINITE-SODALITE GROUP; INORGANIC 3D NETWORKS; 3-PERIODIC NETS; PERIODIC NETS; PARA-HYDROXYACETANILIDE; CRYSTALLOGRAPHIC NETS; RETICULAR CHEMISTRY; MOLECULAR PACKINGS;

D O I：

10.1021/cg500498k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Basic concepts of computer topological analysis of crystal structures realized in the current version of the program package ToposPro are considered. Applications of the ToposPro methods to various classes of chemical compounds-coordination polymers, molecular crystals, supra-molecular ensembles, inorganic ionic compounds, intermetallics, fast-ion conductors, microporous materials-are illustrated by many examples. It is shown that chemically and crystallographically different structures can be automatically treated in a similar way with the ToposPro approaches.

引用

页码：3576 / 3586

页数：11

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