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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/84109
Ver los metadatos del registro completo
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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:UNLP2025-09-03T10:48:31Zoai: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:13292025-09-03 10:48:31.583SEDICI (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 |
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SEDICI (UNLP) - Universidad Nacional de La Plata |
repository.mail.fl_str_mv |
alira@sedici.unlp.edu.ar |
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