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Application of ab initio molecular orbital calculations to the structural moieties of carbohydrates. 3

Jeffrey, GA and Pople, JA and Binkley, JS and Vishveshwara, S (1978) Application of ab initio molecular orbital calculations to the structural moieties of carbohydrates. 3. In: Journal Of The American Chemical Society, 100 (2). pp. 373-379.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ja00470a003

Abstract

Ab initio RHF/4-31G level molecular orbital calculations have been carried out on dimethoxymethane as a model compound for the acetal moiety in methyl pyranosides. The calculations are consistent with the predictions of the anomeric effect and the exo-anomeric effect. They reproduce very successfully the differences in molecular geometry observed by x-ray and neutron diffraction of single crystals of the methyl cy-D- and methyl 0-D-pyranosides. Calculations carried out at the 6-3 1G* level for methanediol confirm the earlier calculations at the 4-31G level, with smaller energy differences between the four staggered conformations.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Others
Date Deposited: 10 Oct 2009 12:23
Last Modified: 19 Sep 2010 05:48
URI: http://eprints.iisc.ernet.in/id/eprint/24111

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