A model with charges and polarizability for CS2 in an ionic liquid
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The environment of a solute molecule in an ionic liquid is likely to have large fluctuating electrostatic fields, and so the electrostatic properties of such a solute including its charge distribution and its polarizability may make a difference to both its static and dynamic properties. We have developed a new model for the static electrostatic distribution in the CS2 molecule with 7 charged sites and anisotropic polarizability on the carbon site and isotropic polarizability on the sulfurs. We have investigated static and dynamic properties of the neat liquid and solutions of CS2 in an ionic liquid, [dmim][NTf2].
KeywordsCS2 electrostatic model site polarizability model ionic liquid solutions.
This paper is dedicated to the memory of Charusita Chakravarty, a talented Theoretical Chemist and fine role model.
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