On the size, shape and energetics of the hydration shell around alkanes-Reference-Cited by-同舟云学术

On the size, shape and energetics of the hydration shell around alkanes

Published:2021 Issue:43 Volume:23 Page:24852-24865
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lanza Giuseppe¹^ORCID,Chiacchio Maria Assunta¹

Affiliation:

1. A Dipartimento di Scienze del Farmaco e della Salute, Università di Catania, Viale A. Doria 6, Catania, Italy

Abstract

DFT and MP2 calculations allow us to tailor the very first water shell for several alkanes. The encaging enthalpy follows the trend of solubility enthalpy measured at a low temperature (273.25 K).

Funder

Università di Catania

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02888J

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