Clusters, liquids, and crystals of dialkyimidazolium salts. A combined perspective from ab initio and classical computer simulations
Article Abstract:
A study to examine the structural properties of liquids and crystals of dialkylimidazolium salts using ab initio calculations and molecular dynamics simulations is conducted. Results suggest the identification of unusual features arising from the competition between electrostatic, dispersion and hydrogen-bonding interactions at the origin of observed structural patterns.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2007
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Solvation, solute rotation and vibration relaxation, and electron-transfer reactions in room temperature ionic liquids
Article Abstract:
Various solution-phase processes of room-temperature ionic liquids (RTILs) are examined. High effective polarity and large electrostriction are observed in the imidazolium-based RTILs.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2007
User Contributions:
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