A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization

Direct density functional theory (DFT) classical trajectory calculations show that after bis-superoxo 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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autor principal: Cobos, Carlos Jorge
Formato: Articulo
Lenguaje:Inglés
Publicado: 2008
Materias:
Química
Classical Trajectory Calculations
Density Functional Theory
FAl(O2)2
FAl(O2)OO'+
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/84109
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
Descripción
Sumario:Direct density functional theory (DFT) classical trajectory calculations show that after bis-superoxo 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 B3PW91/6-3l1+G(3df) and G3B3 levels of theory.

Ejemplares similares