A theoretical study of the relative stability of the isomeric forms of N₂O₃

Autores
Jubert, Alicia Haydeé; Varetti, Eduardo Lelio; Villar, Hugo O.; Castro, Eduardo Alberto
Año de publicación
1984
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic structure, geometrical parameters and relative stability of the isomeric forms of N₂O₃ are analysed by means of ab initio calculations. Total energies of the different isomers are given. The energy difference between the most stable conformers of the symmetric N₂O₃ is 4.31 Kcal mol⁻¹ as provided by 6–31G basis set. The height of the rotational barrier determined by the ab initio technique is 7.12 kcal mol⁻¹.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Facultad de Ciencias Exactas
Materia
Química
N₂O₃ isomeric forms
Ab initio calculations
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:10915/143750

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network_name_str SEDICI (UNLP)
spelling A theoretical study of the relative stability of the isomeric forms of N₂O₃Jubert, Alicia HaydeéVaretti, Eduardo LelioVillar, Hugo O.Castro, Eduardo AlbertoQuímicaN₂O₃ isomeric formsAb initio calculationsThe electronic structure, geometrical parameters and relative stability of the isomeric forms of N₂O₃ are analysed by means of ab initio calculations. Total energies of the different isomers are given. The energy difference between the most stable conformers of the symmetric N₂O₃ is 4.31 Kcal mol⁻¹ as provided by 6–31G basis set. The height of the rotational barrier determined by the ab initio technique is 7.12 kcal mol⁻¹.Instituto de Investigaciones Fisicoquímicas Teóricas y AplicadasFacultad de Ciencias Exactas1984info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf313-316http://sedici.unlp.edu.ar/handle/10915/143750enginfo:eu-repo/semantics/altIdentifier/issn/0040-5744info:eu-repo/semantics/altIdentifier/issn/1432-2234info:eu-repo/semantics/altIdentifier/issn/1432-881Xinfo:eu-repo/semantics/altIdentifier/doi/10.1007/bf00551015info: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:UNLP2025-10-22T17:13:11Zoai:sedici.unlp.edu.ar:10915/143750Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:13:11.37SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A theoretical study of the relative stability of the isomeric forms of N₂O₃
title A theoretical study of the relative stability of the isomeric forms of N₂O₃
spellingShingle A theoretical study of the relative stability of the isomeric forms of N₂O₃
Jubert, Alicia Haydeé
Química
N₂O₃ isomeric forms
Ab initio calculations
title_short A theoretical study of the relative stability of the isomeric forms of N₂O₃
title_full A theoretical study of the relative stability of the isomeric forms of N₂O₃
title_fullStr A theoretical study of the relative stability of the isomeric forms of N₂O₃
title_full_unstemmed A theoretical study of the relative stability of the isomeric forms of N₂O₃
title_sort A theoretical study of the relative stability of the isomeric forms of N₂O₃
dc.creator.none.fl_str_mv Jubert, Alicia Haydeé
Varetti, Eduardo Lelio
Villar, Hugo O.
Castro, Eduardo Alberto
author Jubert, Alicia Haydeé
author_facet Jubert, Alicia Haydeé
Varetti, Eduardo Lelio
Villar, Hugo O.
Castro, Eduardo Alberto
author_role author
author2 Varetti, Eduardo Lelio
Villar, Hugo O.
Castro, Eduardo Alberto
author2_role author
author
author
dc.subject.none.fl_str_mv Química
N₂O₃ isomeric forms
Ab initio calculations
topic Química
N₂O₃ isomeric forms
Ab initio calculations
dc.description.none.fl_txt_mv The electronic structure, geometrical parameters and relative stability of the isomeric forms of N₂O₃ are analysed by means of ab initio calculations. Total energies of the different isomers are given. The energy difference between the most stable conformers of the symmetric N₂O₃ is 4.31 Kcal mol⁻¹ as provided by 6–31G basis set. The height of the rotational barrier determined by the ab initio technique is 7.12 kcal mol⁻¹.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Facultad de Ciencias Exactas
description The electronic structure, geometrical parameters and relative stability of the isomeric forms of N₂O₃ are analysed by means of ab initio calculations. Total energies of the different isomers are given. The energy difference between the most stable conformers of the symmetric N₂O₃ is 4.31 Kcal mol⁻¹ as provided by 6–31G basis set. The height of the rotational barrier determined by the ab initio technique is 7.12 kcal mol⁻¹.
publishDate 1984
dc.date.none.fl_str_mv 1984
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/10915/143750
url http://sedici.unlp.edu.ar/handle/10915/143750
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0040-5744
info:eu-repo/semantics/altIdentifier/issn/1432-2234
info:eu-repo/semantics/altIdentifier/issn/1432-881X
info:eu-repo/semantics/altIdentifier/doi/10.1007/bf00551015
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
313-316
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
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reponame_str SEDICI (UNLP)
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instacron_str UNLP
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repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
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