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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/143750
Ver los metadatos del registro completo
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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 |
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reponame:SEDICI (UNLP) instname:Universidad Nacional de La Plata instacron:UNLP |
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Universidad Nacional de La Plata |
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SEDICI (UNLP) - Universidad Nacional de La Plata |
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alira@sedici.unlp.edu.ar |
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