Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites

Juan C. Santos, Renato Contreras, Eduardo Chamorro, Patricio Fuentealba

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

23 Citas (Scopus)

Resumen

The basicity of oxygen atoms in the framework of different exchanged zeolites (Li+, Na+, K+, Rb+, and Cs+) environments was analyzed using an empirical local reactivity index defined in terms of global and local density of states (DOS) for an arbitrary bandwidth. It was found that the Fukui function computed from frontier orbital gives a poor description of the reactivity of exchanged zeolites. The empirical reactivity index correctly described the local reactivity in each individual system and also provided the correct order of basicity of alkaline-exchanged zeolites.

Idioma originalInglés
Páginas (desde-hasta)4311-4316
Número de páginas6
PublicaciónJournal of Chemical Physics
Volumen116
N.º10
DOI
EstadoPublicada - 8 mar 2002

Áreas temáticas de ASJC Scopus

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

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