Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane

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 s...

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Detalles Bibliográficos
Autores principales: Castro, Eduardo Alberto, Romero, J. M., Jorge, N. L, Gomez Vara, J. M.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2003
Materias:
Química
trans-3,6-Dimethoxy-1,2-dioxane
Density functional methods
Substituted dioxanes
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/127831
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-127831
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
trans-3,6-Dimethoxy-1,2-dioxane
Density functional methods
Substituted dioxanes
spellingShingle Química
trans-3,6-Dimethoxy-1,2-dioxane
Density functional methods
Substituted dioxanes
Castro, Eduardo Alberto
Romero, J. M.
Jorge, N. L
Gomez Vara, J. M.
Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane
topic_facet Química
trans-3,6-Dimethoxy-1,2-dioxane
Density functional methods
Substituted dioxanes
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.
format Articulo
Articulo
author Castro, Eduardo Alberto
Romero, J. M.
Jorge, N. L
Gomez Vara, J. M.
author_facet Castro, Eduardo Alberto
Romero, J. M.
Jorge, N. L
Gomez Vara, J. M.
author_sort Castro, Eduardo Alberto
title Theoretical density functional study of substituted dioxanes: trans 3,6-dimethoxy-1,2-dioxane
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
publishDate 2003
url http://sedici.unlp.edu.ar/handle/10915/127831
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AT jorgenl theoreticaldensityfunctionalstudyofsubstituteddioxanestrans36dimethoxy12dioxane
AT gomezvarajm theoreticaldensityfunctionalstudyofsubstituteddioxanestrans36dimethoxy12dioxane
bdutipo_str Repositorios
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