STUDY OF THERMODYNAMIC AND NMR PROPERTIES OF SOME CYCLOHEXANE DERIVATIVES

STUDY OF THERMODYNAMIC AND NMR PROPERTIES OF SOME CYCLOHEXANE DERIVATIVES

The preferential conformations of a series of six-membered saturated heterocycles containing oxygen and sulfur atoms, 4-alkyl-6-methyl-1,3-dithiane, with alkyl=methyl, ethyl, propyl, isobuthyl, terbuthyl have been studied by means of ab-initio theoretical methods. The chair conformation is the most...

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Autores principales: GERLI C,LORENA A, SALAS,M. PAULINA, CONTRERAS,J. GUILLERMO
Lenguaje:English
Publicado: Sociedad Chilena de Química 2011
Materias:
4-alkyl-6-methyl-1,3-dithiane
conformational analysis
NMR
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000400021
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spelling oai:scielo:S0717-970720110004000212012-03-06STUDY OF THERMODYNAMIC AND NMR PROPERTIES OF SOME CYCLOHEXANE DERIVATIVESGERLI C,LORENA ASALAS,M. PAULINACONTRERAS,J. GUILLERMO 4-alkyl-6-methyl-1,3-dithiane conformational analysis NMR The preferential conformations of a series of six-membered saturated heterocycles containing oxygen and sulfur atoms, 4-alkyl-6-methyl-1,3-dithiane, with alkyl=methyl, ethyl, propyl, isobuthyl, terbuthyl have been studied by means of ab-initio theoretical methods. The chair conformation is the most stable structure found for all compounds studied here, likewise in its counterparts: cyclohexane, dithiane, and dioxane. The structures show anomalous effects of the chemical shifts, in C2 and C5, due to a σ C-S → σ* C-Hec hyperconjugative interaction. They are also affected by normal Perlin effect in C2, where C2-Hec coupling constants are larger than C2-Hax.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.56 n.4 20112011-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000400021en10.4067/S0717-97072011000400021
institution Scielo Chile
collection Scielo Chile
language English
topic 4-alkyl-6-methyl-1,3-dithiane
conformational analysis
NMR
spellingShingle 4-alkyl-6-methyl-1,3-dithiane
conformational analysis
NMR
GERLI C,LORENA A
SALAS,M. PAULINA
CONTRERAS,J. GUILLERMO
STUDY OF THERMODYNAMIC AND NMR PROPERTIES OF SOME CYCLOHEXANE DERIVATIVES
description The preferential conformations of a series of six-membered saturated heterocycles containing oxygen and sulfur atoms, 4-alkyl-6-methyl-1,3-dithiane, with alkyl=methyl, ethyl, propyl, isobuthyl, terbuthyl have been studied by means of ab-initio theoretical methods. The chair conformation is the most stable structure found for all compounds studied here, likewise in its counterparts: cyclohexane, dithiane, and dioxane. The structures show anomalous effects of the chemical shifts, in C2 and C5, due to a σ C-S → σ* C-Hec hyperconjugative interaction. They are also affected by normal Perlin effect in C2, where C2-Hec coupling constants are larger than C2-Hax.
author GERLI C,LORENA A
SALAS,M. PAULINA
CONTRERAS,J. GUILLERMO
author_facet GERLI C,LORENA A
SALAS,M. PAULINA
CONTRERAS,J. GUILLERMO
author_sort GERLI C,LORENA A
title STUDY OF THERMODYNAMIC AND NMR PROPERTIES OF SOME CYCLOHEXANE DERIVATIVES
title_short STUDY OF THERMODYNAMIC AND NMR PROPERTIES OF SOME CYCLOHEXANE DERIVATIVES
title_full STUDY OF THERMODYNAMIC AND NMR PROPERTIES OF SOME CYCLOHEXANE DERIVATIVES
title_fullStr STUDY OF THERMODYNAMIC AND NMR PROPERTIES OF SOME CYCLOHEXANE DERIVATIVES
title_full_unstemmed STUDY OF THERMODYNAMIC AND NMR PROPERTIES OF SOME CYCLOHEXANE DERIVATIVES
title_sort study of thermodynamic and nmr properties of some cyclohexane derivatives
publisher Sociedad Chilena de Química
publishDate 2011
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000400021
work_keys_str_mv AT gerliclorenaa studyofthermodynamicandnmrpropertiesofsomecyclohexanederivatives
AT salasmpaulina studyofthermodynamicandnmrpropertiesofsomecyclohexanederivatives
AT contrerasjguillermo studyofthermodynamicandnmrpropertiesofsomecyclohexanederivatives
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