π-Donor/acceptor effect on Lindqvist type polyoxomolibdates because of various multiple-bonded nitrogenous ligands

Desmond Mac Leod Carey, Alvaro Muñoz-Castro, Carlos J. Bustos, Juan M. Manríquez, Ramiro Arratia-Pérez

Resultado de la investigación: Contribución a una revistaArtículo

15 Citas (Scopus)

Resumen

The electronic structures of Lindqvist type functionalized polyoxometalates (POM) ([Mo6O18R]n-- R = O, NO, NAr, NNAr, NNAr2; n = 2, 3) have been investigated using density functional methods. We discuss the role of the replacement of terminal oxo ligands by π-donor/acceptor multiple-bonded nitrogenous ligands on the basis of geometrical parameters, charge analyses, reactivity indexes, and vibrational spectra. The calculated reactivity indexes (chemical potential, electronegativity, hardness, and electrophilicity) indicate that the most reactive functionalized POMs are those substituted by π-acceptor ligands. These π-acceptor ligands induce a decrease in the hardness and an increase in the chemical potential and electrophilicity, thus increasing the reactivity. Our calculations are in reasonable agreement with reported experimental data.

Idioma originalInglés
Páginas (desde-hasta)6563-6567
Número de páginas5
PublicaciónJournal of Physical Chemistry A
Volumen111
N.º28
DOI
EstadoPublicada - 19 jul 2007

Áreas temáticas de ASJC Scopus

  • Química física y teórica

Huella Profundice en los temas de investigación de 'π-Donor/acceptor effect on Lindqvist type polyoxomolibdates because of various multiple-bonded nitrogenous ligands'. En conjunto forman una huella única.

  • Citar esto