Issue 21, 2020

Solvent similarity index

Abstract

The Solvent Similarity Index (SSI) is a quantitative parameter we introduce for the comparison of the solvation properties of any solvent or solvent mixture. The Surface Site Interaction Model for Liquids at Equilibrium (SSIMPLE) was used to calculate the free energy of solvation of a single Surface Site Interaction Point (SSIP) on a solute. The SSIP representation of molecular surfaces was used to calculate the free energy of solvation for all possible solute polarities, generating a unique solvation profile for any solvent or solvent mixture. Quantitative comparison of the solvation profiles of two solvents was used as the basis for calculating the solvation similarity index. Values of SSI were calculated for all pairwise comparisons of 261 pure solvents at 298 K, and the results were used to classify solvents into groups according to their solvation properties. Applications to understanding the solvation properties of binary solvent mixtures and for identification of alternative solvents are illustrated.

Graphical abstract: Solvent similarity index

Supplementary files

Article information

Article type
Paper
Submitted
23 mrt 2020
Accepted
05 mei 2020
First published
15 mei 2020
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2020,22, 11967-11975

Solvent similarity index

M. D. Driver and C. A. Hunter, Phys. Chem. Chem. Phys., 2020, 22, 11967 DOI: 10.1039/D0CP01570A

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