Phenomenological chemical reactivity theory for mobile electrons

Mauricio Gonzalez-Suarez, Arie Aizman, Renato Contreras

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

We present herein a model to deal with the chemical reactivity, selectivity and site activation concepts of π electron systems derived by merging the classical Coulson-Longuet-Higgins response function theory based on the Hückel molecular orbital (HMO) theory and the conceptual density functional theory. HMO-like expressions for the electronic chemical potential, chemical hardness and softness, including their local counterparts, atomic and bond Fukui functions and non-local response functions are derived. It is shown that sophisticated non-local concepts as site activation may be cast into deeper physical grounds by introducing a simplified version of static response functions. In this way, useful quantities such as self and mutual polarizabilities originally defined through the HMO parameters can be redefined as self and mutual softnesses. The model is illustrated by discussing the classical Hammett free energy relationship describing inductive substituent effects on the reactivity of benzoic acids.

Original languageEnglish
Pages (from-to)45-54
Number of pages10
JournalTheoretical Chemistry Accounts
Volume126
Issue number1
DOIs
Publication statusPublished - May 2010

Keywords

  • Phenomenological reactivity theory
  • Self and mutual softnesses
  • Semi-empirical response functions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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