Understanding Chemical Selectivity through Well Selected Excited States

Frederic Guegan, T. Pigeon, Frank De Proft, Vincent Tognetti, Laurent Joubert, Henri Chermette, PW Ayers, Dominique Luneau, Christophe Morell

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

In this publication, we propose a new set of reactivity/selectivity descriptors, derived within a Rayleigh-Schrödinger perturbation theory framework, for chemical systems undergoing an electrostatic (point-charge) perturbation. From the electron density polarization at first order, qualitative insight on reactivity is retrieved, while more quantitative information (noteworthy selectivity) can be obtained from either the second-order energy response or the number of shifted electrons under perturbation. Noteworthily, only a small number of excitations contribute significantly to the overall responses to perturbation, suggesting chemical reactivity could be foreseen by a careful scrutiny of the electron density reorganization upon excitation.

Original languageEnglish
Pages (from-to)633-641
Number of pages9
JournalJournal of Physical Chemistry A
Volume124
Issue number4
DOIs
Publication statusPublished - Dec 2019

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