INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
Direct DFT Trajectory Study of the Bis-superoxo FAl(O2)2 Ionization.
Autor/es:
C. J. COBOS
Revista:
Zeitschrift für Naturforschung A. A Journal of Physical Sciences
Editorial:
Verlag der Zeitschrift für Naturforschung
Referencias:
Lugar: Tübingen; Año: 2008 vol. 63a p. 49 - 52
Resumen:
Direct density functional theory (DFT) classical trajectory calculations show that after bissuperoxo FAl(O2)2 ionization,one of the side-on dioxygen units undergoes a fast intramolecular rearrangement generating a stable radical cation which presents both a peroxo and a peroxyl group bound to the central Al atom, FAl(O2)OO·+. Molecular properties of this predicted novel species have been estimated at the B3PW91/6-311+G(3df) and G3B3 levels of theory.
