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
.jpg)
- 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 |
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article |
| status_str |
publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/143750 |
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http://sedici.unlp.edu.ar/handle/10915/143750 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
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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 |
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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) |
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openAccess |
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http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
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