A direct evaluation of regional Fukui functions in molecules

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

Resultado de la investigación: Article

342 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 originalEnglish
Páginas (desde-hasta)405-413
Número de páginas9
PublicaciónChemical Physics Letters
Volumen304
N.º5-6
EstadoPublished - 7 may 1999

Huella dactilar

Molecules
evaluation
Molecular orbitals
Anions
Cations
molecules
molecular orbitals
reactivity
methodology
formalism
anions
cations
orbitals
Atoms
symmetry
atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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.
Contreras, Renato R. ; Fuentealba, Patricio ; Galván, Marcelo ; Pérez, Patricia. / A direct evaluation of regional Fukui functions in molecules. En: Chemical Physics Letters. 1999 ; Vol. 304, N.º 5-6. pp. 405-413.
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Contreras, RR, Fuentealba, P, Galván, M & Pérez, P 1999, 'A direct evaluation of regional Fukui functions in molecules', Chemical Physics Letters, vol. 304, n.º 5-6, pp. 405-413.

A direct evaluation of regional Fukui functions in molecules. / Contreras, Renato R.; Fuentealba, Patricio; Galván, Marcelo; Pérez, Patricia.

En: Chemical Physics Letters, Vol. 304, N.º 5-6, 07.05.1999, p. 405-413.

Resultado de la investigación: Article

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N2 - 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.

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Contreras RR, Fuentealba P, Galván M, Pérez P. A direct evaluation of regional Fukui functions in molecules. Chemical Physics Letters. 1999 may 7;304(5-6):405-413.