• Frederic Guegan
  • T. Pigeon
  • Frank De Proft
  • Vincent Tognetti
  • Laurent Joubert
  • Henri Chermette
  • PW Ayers
  • Dominique Luneau
  • Christophe Morell
In this publication, we propose a new set of reactivity/selectivity descriptors, derived within a Rayleigh-Schrodinger 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
Issue number4
Publication statusPublished - 1 Dec 2020

ID: 52193563