Clusters, liquids, and crystals of dialkyimidazolium salts.: A combined perspective from a initio and classical computer simulations

被引：40

作者：

Del Popolo, Mario G. ^{[1
]}

Kohanoff, Jorge

Lynden-Bell, Ruth M.

Pinilla, Carlos

机构：

[1] Queens Univ Belfast, Sch Math & Phys, Atomist Simulat Ctr, Belfast BT7 1NN, Antrim, North Ireland

[2] Univ Cambridge, Chem Lab, Cambridge CB2 1EW, England

来源：

ACCOUNTS OF CHEMICAL RESEARCH | 2007年 / 40卷 / 11期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1021/ar700069c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We summarize results obtained by a combination of ab initio and classical computer simulations of dialkylimidazolium ionic liquids in different states of aggregation, from crystals to liquids and clusters. Unusual features arising from the competition between electrostatic, dispersion, and hydrogen-bonding interactions are identified at the origin of observed structural patterns. We also discuss the way Bronsted acids interact with ionic liquids leading to the formation of hydrogen-bonded anions.

引用

收藏

页码：1156 / 1164

页数：9

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