Intermolecular interactions play a central role in determining structure and governing dynamics of molecular systems and thus exert a major influence on their allied spectroscopies in the solution phase. In this talk, we will present our recent computational study of dielectric relaxation and IR spectroscopies of ionic liquids based on 1-butyl-3-methylimidazolium cations. Their key spectroscopic features are related to underlying ion structure and dynamics as well as inter-ionic hydrogen-bond interactions. A brief comparison with available experimental results is made. Respective advantages and limitations of the classical molecular dynamics (MD) and combined MD/quantum chemistry approaches to vibrational spectroscopy are also discussed.

Dielectric loss and IR spectroscopy of ionic liquids: A computational study

248th National Meeting (2014)

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