Perspectives on the Density Functional Theory of Chemical Reactivity
José L. Gázquez*
Departamento de Química, División de Ciencias Básicas e Ingeniería. Universidad Autónoma Metropolitana–Iztapalapa. A. P. 55–534, México, D. F. 09340, México, *Responsible author: jlgm@xanum.uam.mx.
Recibido el 10 de marzo del 2008
Aceptado el 9 de abril del 2008
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.
Key words: Density functional theory, electronegativity, chemical potential, hardness, Fukui function, dual descriptor.
Resumen
Se presenta una breve perspectiva del desarrollo de la teoría de funcionales de la densidad de la reactividad química, a partir de la identificación del potencial químico con la electronegatividad en 1978. Se examinan los conceptos de reactividad junto con los principios químicos asociados con ellos. Posteriormente, se analiza la energía de interacción entre un nucleófilo y un electrófilo para ilustrar la relevancia de estos conceptos para caracterizar tendencias de reactividad tanto globales como de selectividad de sitios.
Palabras clave: Teoría de funcionales de densidad; electronegatividad, potencial químico, dureza, función de Fukui, descriptor dual.
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]]>Acknowledgments
I wish to thank Alberto Vela and Marcelo Galván for their important comments on the manuscript, and appreciate the support from Conacyt grant C01–39621.
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