A method for topological analysis of rod packings

被引：50

作者：

Blatov, V. A. ^{[1
]}

机构：

[1] Samara Natl Res Univ, Samara Ctr Theoret Mat Sci SCTMS, Ac Pavlov St 1, Samara 443011, Russia

来源：

STRUCTURAL CHEMISTRY | 2016年 / 27卷 / 06期

基金：

俄罗斯科学基金会;

关键词：

Rod packings; Topological analysis; ToposPro program package; Coordination polymers; Metal-organic frameworks; Molecular crystals; METAL-ORGANIC FRAMEWORKS; CRYSTAL-STRUCTURES; COORDINATION POLYMERS; RETICULAR CHEMISTRY; BUILDING UNITS; DESIGN; NETS; DATABASE;

D O I：

10.1007/s11224-016-0774-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A method for analysis of geometrical and topological properties of crystal structures, which contain one-periodic (chain-like) structural units, is proposed and implemented as a computer procedure into the program package ToposPro. The method is based on representation of the set of parallel chains as two kinds of two-periodic nets: rod net, which characterizes the way of linking the chains with each other, and rod packing net, which describes the method of spatial arrangement of the chains irrespective of their interconnections. The geometrical (Domains method) and topological criteria are formulated to construct rod nets and rod packing nets from the initial crystallographic data. It is shown that rod packing net formalizes earlier classifications of rod packings in crystals. Examples are presented, which demonstrate the applications of the method to one-periodic coordination polymers, metal-organic frameworks, and hydrogen-bonded molecular crystals.

引用

页码：1605 / 1611

页数：7

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