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arXiv · 2104.11490

Additive polarizabilities in ionic liquids

Carlos ES Bernardes·Karina Shimizu·José Nuno Canongia Lopes·Philipp Marquetand·Esther Heid·Othmar Steinhauser·Christian Schröder
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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.

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Carlos ES Bernardes, Karina Shimizu, José Nuno Canongia Lopes, Philipp Marquetand, Esther Heid, Othmar Steinhauser, Christian Schröder. 2021-04-23. Additive polarizabilities in ionic liquids. https://doi.org/10.1039/c5cp06595j

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