A statistical thermodynamics view of electron density polarisation: Application to chemical selectivity
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Fecha
2020-11
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Royal Society of Chemistry
Nombre de Curso
Licencia CC
Licencia CC
Resumen
A fundamental link between conceptual density functional theory and statistical thermodynamics is herein drawn, showing that intermolecular electrostatic interactions can be understood in terms of effective work and heat exchange. From a more detailed analysis of the heat exchange in a perturbation theory framework, an associated entropy can be subsequently derived, which appears to be a suitable descriptor for the local polarisability of the electron density. A general rule of thumb is evidenced: the more the perturbation can be spread, both through space and among the excited states, the larger the heat exchange and entropy. © the Owner Societies.
Notas
Indexación Scopus
Palabras clave
Chemical Reactivity, Electronegativity, Parr
Citación
Physical Chemistry Chemical Physics, Volume 22, Issue 41, Pages 23553 - 235627 November 2020
DOI
10.1039/d0cp03228j