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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)1156-1164
Number of pages9
JournalAccounts of Chemical Research
Volume40
Issue number11
DOIs
Publication statusPublished - Nov 2007

ASJC Scopus subject areas

  • Chemistry(all)

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