Perspectives on the Density Functional Theory of Chemical Reactivity

Authors

  • José L. Gázquez Universidad Autónoma Metropolitana-Iztapalapa

DOI:

https://doi.org/10.29356/jmcs.v52i1.1040

Keywords:

Density functional theory, electronegativity, chemical potential, hardness, Fukui function, dual descriptor

Abstract

A brief perspective of the development of the density functional theory of chemical reactivity since the identification of the chemical potential with the electronegativity in 1978 is presented. The reactivity concepts are examined together with the chemical principles associated with them. Then, the interaction energy between a nucleophile and an electrophile is analyzed in order to illustrate the relevance of these concepts to characterize global reactivity and site selectivity trends.

 

 

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Author Biography

José L. Gázquez, Universidad Autónoma Metropolitana-Iztapalapa

Departamento de Química, División de Ciencias Básicas e Ingeniería.

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Published

2019-07-29

Issue

Vol. 52 No. 1 (2008): Special Issue Thirtieth Anniversary of the Department of Chemistryof the Universidad Autónoma Metropolitana

Section

Regular Articles

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