Computational Study of Structure, Dynamics and Spectroscopy of Ionic Liquids

In this presentation, we will give highlights of our recent computational study of time-resolved fluorescence, dielectric loss and IR spectroscopy of imidazolium-based ionic liquids and their temperature dependence. Their key spectroscopic features and dielectric behaviors are analyzed and related to ionic liquid structure and dynamics to obtain molecular-level insights. Comparison is made with conventional polar solvents, such as acetonitrile, to illustrate the features that are unique to ionic liquids.  Also a brief contact is made with available experimental results.