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: | , , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2011
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| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000400021 |
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| Sumario: | 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. |
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