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

Autores
Cobos, Carlos Jorge
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Química
Classical Trajectory Calculations
Density Functional Theory
FAl(O2)2
FAl(O2)OO'+
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/84109
Acceder
id SEDICI_f05f2ea170d154998782b61fd5110dae
oai_identifier_str oai:sedici.unlp.edu.ar:10915/84109
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> IonizationCobos, Carlos JorgeQuímicaClassical Trajectory CalculationsDensity Functional TheoryFAl(O2)2FAl(O2)OO'+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.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2008info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf49-52http://sedici.unlp.edu.ar/handle/10915/84109enginfo:eu-repo/semantics/altIdentifier/issn/0932-0784info:eu-repo/semantics/altIdentifier/doi/10.1515/zna-2008-1-208info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:16:14Zoai:sedici.unlp.edu.ar:10915/84109Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:16:15.212SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization
title A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization
spellingShingle A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization
Cobos, Carlos Jorge
Química
Classical Trajectory Calculations
Density Functional Theory
FAl(O2)2
FAl(O2)OO'+
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 A Direct DFT Trajectory Study of the Bis-superoxo FAl(O<SUB>2</SUB>)<SUB>2</SUB> Ionization
dc.creator.none.fl_str_mv Cobos, Carlos Jorge
author Cobos, Carlos Jorge
author_facet Cobos, Carlos Jorge
author_role author
dc.subject.none.fl_str_mv Química
Classical Trajectory Calculations
Density Functional Theory
FAl(O2)2
FAl(O2)OO'+
topic Química
Classical Trajectory Calculations
Density Functional Theory
FAl(O2)2
FAl(O2)OO'+
dc.description.none.fl_txt_mv 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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
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.
publishDate 2008
dc.date.none.fl_str_mv 2008
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/84109
url http://sedici.unlp.edu.ar/handle/10915/84109
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0932-0784
info:eu-repo/semantics/altIdentifier/doi/10.1515/zna-2008-1-208
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
49-52
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.070432

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