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Issue 3, 2016
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Additive polarizabilities in ionic liquids

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Abstract

An extended designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values can be used to predict the molecular volume and polarizability of an unknown ionic liquid as well as its mass density and refractive index. Our approach does not need information on the molecular structure of the ionic liquid, but it turned out that the discrimination of the hybridization state of the carbons improved the overall result. Our results are not only compared to experimental data but also to quantum-chemical calculations. Furthermore, fractional charges of ionic liquid ions and their relation to polarizability are discussed.

Graphical abstract: Additive polarizabilities in ionic liquids

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Supplementary files

Article information


Submitted
29 Oct 2015
Accepted
02 Dec 2015
First published
02 Dec 2015

Phys. Chem. Chem. Phys., 2016,18, 1665-1670
Article type
Paper
Author version available

Additive polarizabilities in ionic liquids

C. E. S. Bernardes, K. Shimizu, J. N. C. Lopes, P. Marquetand, E. Heid, O. Steinhauser and C. Schröder, Phys. Chem. Chem. Phys., 2016, 18, 1665
DOI: 10.1039/C5CP06595J

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