Clusters, liquids and crystals of dialkylimidazolium salts. A combined perspective from ab initio computer simulations

Mario Del Popolo; Jorge Kohanoff; Ruth M Lynden-Bell; Carlos Pinilla

doi:10.1021/ar700069c

Clusters, liquids and crystals of dialkylimidazolium salts. A combined perspective from ab initio computer simulations

Mario Del Popolo, Jorge Kohanoff, Ruth M Lynden-Bell, Carlos Pinilla

School of Mathematics and Physics

Research output: Contribution to journal › Article › peer-review

45 Citations (Scopus)

Abstract

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 Brønsted acids interact with ionic liquids leading to the formation of hydrogen-bonded anions.

Original language	English
Pages (from-to)	1156-1164
Number of pages	9
Journal	Accounts of Chemical Research
Volume	40
Issue number	11
DOIs	https://doi.org/10.1021/ar700069c
Publication status	Published - Nov 2007

ASJC Scopus subject areas

General Chemistry

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10.1021/ar700069c

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title = "Clusters, liquids and crystals of dialkylimidazolium salts. A combined perspective from ab initio computer simulations",

abstract = "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 Br{\o}nsted acids interact with ionic liquids leading to the formation of hydrogen-bonded anions.",

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AU - Kohanoff, Jorge

AU - Lynden-Bell, Ruth M

AU - Pinilla, Carlos

PY - 2007/11

Y1 - 2007/11

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AB - 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 Brønsted acids interact with ionic liquids leading to the formation of hydrogen-bonded anions.

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Clusters, liquids and crystals of dialkylimidazolium salts. A combined perspective from ab initio computer simulations

Abstract

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