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...

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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
id I19-R120-10915-84109
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Classical Trajectory Calculations
Density Functional Theory
FAl(O2)2
FAl(O2)OO'+
spellingShingle Química
Classical Trajectory Calculations
Density Functional Theory
FAl(O2)2
FAl(O2)OO'+
Cobos, Carlos Jorge
A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization
topic_facet Química
Classical Trajectory Calculations
Density Functional Theory
FAl(O2)2
FAl(O2)OO'+
description 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.
format Articulo
Articulo
author Cobos, Carlos Jorge
author_facet Cobos, Carlos Jorge
author_sort Cobos, Carlos Jorge
title A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization
title_short A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization
title_full A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization
title_fullStr A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization
title_full_unstemmed A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization
title_sort direct dft trajectory study of the bis-superoxo fal(o<sub>2</sub>)<sub>2</sub> ionization
publishDate 2008
url http://sedici.unlp.edu.ar/handle/10915/84109
work_keys_str_mv AT coboscarlosjorge adirectdfttrajectorystudyofthebissuperoxofalosub2subsub2subionization
AT coboscarlosjorge directdfttrajectorystudyofthebissuperoxofalosub2subsub2subionization
bdutipo_str Repositorios
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