Can Marcus theory be applied to redox processes in ionic liquids? A comparative simulation study of dimethylimidazolium liquids and acetonitrile

Article Abstract:

The simulations of a model system of charged spherical ions in the ionic liquids dimethylimidazolium chloride ([dmim][Cl]), dimethylimidazolium hexafluorophosphate ([dmim][P[F.sub.6]]) and the polar liquid acetonitrile (MeCN) are used for examining the applicability of Marcus theory to electrochemical half-cell redox processes in these liquids. The similarities between the different types of solvent are attributed to the essentially long-range nature of the relevant interactions and the effectiveness of the screening of the ion potential.

Cyclic Crude and Intermediate Manufacturing, Imidazole, Chemical properties

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Calculation of the microscopic and microscopic linear and nonlinear optical properties of liquid acetonitrile. II. Local fields and linear and nonlinear susceptibilities in quadrupolar approximation

Article Abstract:

The electrostatic interactions in liquid acetonitrile are described using a discrete model based on the multipolar expansion including terms up to hexadecapoles. It is found that the permanent local field is dominated by the dipole-dipole interactions although the contribution of the higher multipoles is not negligible for accurate predictions.

Analysis, Electrostatics, Optical properties, Dipole moments, Structure

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