Local reactivity descriptors from degenerate frontier molecular orbitals

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54 Citas (Scopus)

Resumen

Conceptual Density Functional Theory (DFT) has proposed a set of local descriptors to measure the reactivity on specific sites of a molecule, as an example dual descriptor has been successfully used in analyzing interesting systems to understand their local reactivity, however under the frozen orbital approximation (FOA), it is defined from non-degenerate frontier molecular orbitals (FMOs). In this work, the degeneration is taken into account to propose approximated expressions to obtain the dual descriptor, nucleophilic and electrophilic Fukui functions in closed-shell systems. The proposed expressions have been tested on molecules presenting degenerate FMOs.

Idioma originalInglés
Páginas (desde-hasta)310-322
Número de páginas13
PublicaciónChemical Physics Letters
Volumen478
N.º4-6
DOI
EstadoPublicada - 27 ago 2009

Áreas temáticas de ASJC Scopus

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

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