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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Del Popolo, M., Kohanoff, J., Lynden-Bell, R. M., & Pinilla, C. (2007). Clusters, liquids and crystals of dialkylimidazolium salts. A combined perspective from ab initio computer simulations. Accounts of Chemical Research, 40(11), 1156-1164. https://doi.org/10.1021/ar700069c