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 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.

Bibliographic Details

Main Authors:	GERLI C,LORENA A, SALAS,M. PAULINA, CONTRERAS,J. GUILLERMO
Format:	Digital revista
Language:	English
Published:	Sociedad Chilena de Química 2011
Online Access:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000400021
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