INVESTIGADORES
DEL POPOLO Mario Gabriel
artículos
Título:
Clusters, Liquids, and Crystals of Dialkyimidazolium Salts. A Combined Perspective from ab Initio and Classical Computer Simulations
Autor/es:
MARIO G. DEL POPOLO, JORGE KOHANOFF, RUTH M. LYNDEN-BELL AND CARLOS PINILLA
Revista:
ACCOUNTS OF CHEMICAL RESEARCH
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2007 vol. 40 p. 1156 - 1164
ISSN:
0001-4842
Resumen:
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.
