Study of thermodynamic and nmr properties of some cyclohexane derivatives

• LORENA A GERLI C ^[1] ; M. PAULINA SALAS ^[1] ; J. GUILLERMO CONTRERAS ^[2]
  1. [1] Universidad Católica de la Santísima Concepción

     Universidad Católica de la Santísima Concepción

     Comuna de Concepción, Chile

     
  2. [2] Universidad de Concepción

     Universidad de Concepción

     Comuna de Concepción, Chile

     
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 56, Nº. 4, 2011, págs. 922-925
• Idioma: inglés
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• Resumen

  • 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.