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

相关论文

共 43 条

[31] ALKALI-HALIDE CLUSTERS AND MICRO-CRYSTALS [J].

MARTIN, TP .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1983, 95 (03) :167-199

[32] A density-functional study of the intermolecular interactions of benzene [J].

Meijer, EJ ;

Sprik, M .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (19) :8684-8689

[33] Bronsted acid-base ionic liquids as proton-conducting nonaqueous electrolytes [J].

Noda, A ;

Susan, AB ;

Kudo, K ;

Mitsushima, S ;

Hayamizu, K ;

Watanabe, M .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (17) :4024-4033

[34]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[35] HYDROGEN BONDING [J].

PIMENTEL, GC ;

MCCLELLA.AL .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1971, 22 :347-&

[36] Molecular electrostatic properties of ions in an ionic liquid [J].

Resende Prado, Carlos E. ;

Del Popolo, Mario G. ;

Youngs, T. G. A. ;

Kohanoff, Jorge ;

Lynden-Bell, R. M. .

MOLECULAR PHYSICS, 2006, 104 (15) :2477-2483

[37] Crystal structure of 1-butyl-3-methylimidazolium chloride. A clue to the elucidation of the ionic liquid structure [J].

Saha, S ;

Hayashi, S ;

Kobayashi, A ;

Hamaguchi, H .

CHEMISTRY LETTERS, 2003, 32 (08) :740-741

[38] The SIESTA method for ab initio order-N materials simulation [J].

Soler, JM ;

Artacho, E ;

Gale, JD ;

García, A ;

Junquera, J ;

Ordejón, P ;

Sánchez-Portal, D .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) :2745-2779

[39] Empirical potential Monte Carlo simulation of fluid structure [J].

Soper, AK .

CHEMICAL PHYSICS, 1996, 202 (2-3) :295-306

[40] THEORETICAL STUDIES ON HYDROGEN DICHLORIDE, HCL-2(-) ION AND RADICAL, HCL2 [J].

THOMSON, C ;

CLARK, DT ;

WADDINGTON, TC ;

JENKINS, HDB .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1975, 71 :1942-1947

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