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A theoretical analysis of the conformational behaviour of substituted methylenecyclohexanes

Title:

A theoretical analysis of the conformational behaviour of substituted methylenecyclohexanes

Mawhinney, Robert C. and Muchall, Heidi M. and Lessard, Jean (2003) A theoretical analysis of the conformational behaviour of substituted methylenecyclohexanes. Canadian Journal of Chemistry, 81 (10). pp. 1101-1107. ISSN 0008-4042

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Official URL: http://dx.doi.org/10.1139/v03-137

Abstract

The use of the PBE0 hybrid density functional theory method in conjunction with the COSMO solvation model allowed us to reproduce, both qualitatively and quantitatively, the experimentally observed conformational compositions of 2-substituted and 2,7-disubstituted methylenecyclohexanes. An analysis revealed several different interactions that influence the overall equilibrium. It was found that the endo (general) anomeric effect plays a significant role in the equilibrium and that the "unsaturation effect" possibly comprises two effects.

Divisions:Concordia University > Faculty of Arts and Science > Chemistry and Biochemistry
Item Type:Article
Refereed:Yes
Authors:Mawhinney, Robert C. and Muchall, Heidi M. and Lessard, Jean
Journal or Publication:Canadian Journal of Chemistry
Date:October 2003
Funders:
  • Natural Sciences and Engineering Research Council of Canada
Keywords:conformational analysis, methylenecyclohexanes, anomeric effect, unsaturation effect
ID Code:6765
Deposited By:DANIELLE DENNIE
Deposited On:12 Jul 2010 16:47
Last Modified:08 Dec 2010 18:09
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