A direct evaluation of regional Fukui functions in molecules

Renato R. Contreras, Patricio Fuentealba, Marcelo Galván, Patricia Pérez

Resultado de la investigación: Contribución a una revistaArtículo

366 Citas (Scopus)

Resumen

A simple formalism to obtain regional Fukui functions is presented. The model is based on an exact relationship between this local reactivity descriptor and the frontier molecular orbitals. Within this approach, it becomes possible to define an orbital Fukui function that directly yields the condensed-to-atom quantity. By this procedure, we avoid additional calculations of the anion or cation associated with the molecule, thereby maintaining the spin multiplicity of the system. It is shown that our proposed definition of the Fukui function mainly contains symmetry information about the molecular system. The proposed methodology is tested against several benchmark model reactions that are well documented in the experimental and theoretical literature.

Idioma originalInglés
Páginas (desde-hasta)405-413
Número de páginas9
PublicaciónChemical Physics Letters
Volumen304
N.º5-6
EstadoPublicada - 7 may 1999

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella Profundice en los temas de investigación de 'A direct evaluation of regional Fukui functions in molecules'. En conjunto forman una huella única.

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    Contreras, R. R., Fuentealba, P., Galván, M., & Pérez, P. (1999). A direct evaluation of regional Fukui functions in molecules. Chemical Physics Letters, 304(5-6), 405-413.