Mawhinney, Robert C., 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: |
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| Digital Object Identifier (DOI): | 10.1139/v03-137 |
| Keywords: | conformational analysis, methylenecyclohexanes, anomeric effect, unsaturation effect |
| ID Code: | 6765 |
| Deposited By: | Danielle Dennie |
| Deposited On: | 12 Jul 2010 20:47 |
| Last Modified: | 18 Jan 2018 17:29 |
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