Journal of Chemical Sciences

, Volume 129, Issue 7, pp 883–890 | Cite as

A model with charges and polarizability for CS2 in an ionic liquid

Regular Article
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Abstract

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].

Graphical Abstract

Left: ab initio electrostatic potential (volt) on the vdW×1.5 surface of CS2; middle: difference between 3-site model and an initio; right: difference between 7-site model and ab inito.

Keywords

CS2 electrostatic model site polarizability model ionic liquid solutions. 

Notes

Acknowledgements

This paper is dedicated to the memory of Charusita Chakravarty, a talented Theoretical Chemist and fine role model.

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Copyright information

© Indian Academy of Sciences 2017

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of CambridgeCambridgeU.K.

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