Exploring the interplay between ligand and topology in zeolitic imidazolate frameworks with computational chemistry

被引：9

作者：

Mellot-Draznieks, Caroline ^{[1
]}

Kerkeni, Boutheina ^{[2
]}

机构：

[1] Coll France, FRE CNRS 3488, Lab Chim Proc Biol, F-75005 Paris, France

[2] Fac Sci Tunis, Dept Phys, LPMC, Tunis 2092, Tunisia

来源：

MOLECULAR SIMULATION | 2014年 / 40卷 / 1-3期

关键词：

zeolitic imidazolate frameworks; energy landscape; dispersive interactions; structure prediction; linker-linker interactions; METAL-ORGANIC FRAMEWORKS; STRUCTURE PREDICTION;

D O I：

10.1080/08927022.2013.845298

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：

In this paper, we briefly describe recent computational studies related to the exploration and understanding of the complex energy landscape of zeolitic imidazolate frameworks (ZIFs), including zinc-based and lithium boron-based ZIFs. This rich and vast landscape can be usefully navigated with the aid of computational chemistry, by studying existing crystal structures and screening hypothetical structures selected for their potentially interesting topologies. Energy-density trends are discussed, together with the key role of linker-linker interactions.

引用

页码：25 / 32

页数：8

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