Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane
- Autores
- Castro, Eduardo Alberto; Romero, J. M.; Jorge, N. L; Gomez Vara, J. M.
- Año de publicación
- 2003
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- A theoretical Density Functional study of the trans-3,6-dimethoxy-1,2-dioxane molecule is performed with the purpose to analyze different conformational features.The energetic stability of the different isomers is discussed in terms of several electronic factors. Results are compared with previous semiempirical studies and they are discussed in a comparative fashion. Final results show that ab initio studies allow one to overcome some drawbacks derived from the semiempirical techniques.
Centro de Química Inorgánica - Materia
-
Química
trans-3,6-Dimethoxy-1,2-dioxane
Density functional methods
Substituted dioxanes - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/127831
Ver los metadatos del registro completo
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Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxaneCastro, Eduardo AlbertoRomero, J. M.Jorge, N. LGomez Vara, J. M.Químicatrans-3,6-Dimethoxy-1,2-dioxaneDensity functional methodsSubstituted dioxanesA theoretical Density Functional study of the trans-3,6-dimethoxy-1,2-dioxane molecule is performed with the purpose to analyze different conformational features.The energetic stability of the different isomers is discussed in terms of several electronic factors. Results are compared with previous semiempirical studies and they are discussed in a comparative fashion. Final results show that ab initio studies allow one to overcome some drawbacks derived from the semiempirical techniques.Centro de Química Inorgánica2003-04-24info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf1-9http://sedici.unlp.edu.ar/handle/10915/127831enginfo:eu-repo/semantics/altIdentifier/issn/1551-7012info:eu-repo/semantics/altIdentifier/issn/1551-7004info:eu-repo/semantics/altIdentifier/doi/10.3998/ark.5550190.0004.f01info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:31:07Zoai:sedici.unlp.edu.ar:10915/127831Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:31:07.827SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane |
| title |
Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane |
| spellingShingle |
Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane Castro, Eduardo Alberto Química trans-3,6-Dimethoxy-1,2-dioxane Density functional methods Substituted dioxanes |
| title_short |
Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane |
| title_full |
Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane |
| title_fullStr |
Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane |
| title_full_unstemmed |
Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane |
| title_sort |
Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane |
| dc.creator.none.fl_str_mv |
Castro, Eduardo Alberto Romero, J. M. Jorge, N. L Gomez Vara, J. M. |
| author |
Castro, Eduardo Alberto |
| author_facet |
Castro, Eduardo Alberto Romero, J. M. Jorge, N. L Gomez Vara, J. M. |
| author_role |
author |
| author2 |
Romero, J. M. Jorge, N. L Gomez Vara, J. M. |
| author2_role |
author author author |
| dc.subject.none.fl_str_mv |
Química trans-3,6-Dimethoxy-1,2-dioxane Density functional methods Substituted dioxanes |
| topic |
Química trans-3,6-Dimethoxy-1,2-dioxane Density functional methods Substituted dioxanes |
| dc.description.none.fl_txt_mv |
A theoretical Density Functional study of the trans-3,6-dimethoxy-1,2-dioxane molecule is performed with the purpose to analyze different conformational features.The energetic stability of the different isomers is discussed in terms of several electronic factors. Results are compared with previous semiempirical studies and they are discussed in a comparative fashion. Final results show that ab initio studies allow one to overcome some drawbacks derived from the semiempirical techniques. Centro de Química Inorgánica |
| description |
A theoretical Density Functional study of the trans-3,6-dimethoxy-1,2-dioxane molecule is performed with the purpose to analyze different conformational features.The energetic stability of the different isomers is discussed in terms of several electronic factors. Results are compared with previous semiempirical studies and they are discussed in a comparative fashion. Final results show that ab initio studies allow one to overcome some drawbacks derived from the semiempirical techniques. |
| publishDate |
2003 |
| dc.date.none.fl_str_mv |
2003-04-24 |
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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 |
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publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/127831 |
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| dc.language.none.fl_str_mv |
eng |
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eng |
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