Issue 26, 2021

A molecular twist on hydrophobicity

Abstract

A thorough exploration of the molecular basis for hydrophobicity with a comprehensive set of theoretical tools and an extensive set of organic solvent S/water binary systems is discussed in this work. Without a single exception, regardless of the nature or structure of S, all quantum descriptors of bonding yield stabilizing S⋯water interactions, therefore, there is no evidence of repulsion and thus no reason for etymological hydrophobicity at the molecular level. Our results provide molecular insight behind the exclusion of S molecules by water, customarily invoked to explain phase separation and the formation of interfaces, in favor of a complex interplay between entropic, enthalpic, and dynamic factors. S⋯water interfaces are not just thin films separating the two phases; instead, they are non-isotropic regions with density gradients for each component whose macroscopic stability is provided by a large number of very weak dihydrogen contacts. We offer a definition of interface as the region in which the density of the components in the A/B binary system is not constant. At a fundamental level, our results contribute to better current understanding of hydrophobicity.

Graphical abstract: A molecular twist on hydrophobicity

Supplementary files

Article information

Article type
Edge Article
Submitted
15 May 2021
Accepted
19 May 2021
First published
15 Jun 2021
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2021,12, 9233-9245

A molecular twist on hydrophobicity

S. Gómez, N. Rojas-Valencia, S. A. Gómez, C. Cappelli, G. Merino and A. Restrepo, Chem. Sci., 2021, 12, 9233 DOI: 10.1039/D1SC02673A

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