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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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
Publication:	Journal Of The American Chemical Society
Publisher:	American Chemical Society
Additional Information:	Copyright of this article belongs to American Chemical Society.
Department/Centre:	Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited:	10 Oct 2009 12:23
Last Modified:	23 Oct 2018 14:49
URI:	http://eprints.iisc.ac.in/id/eprint/24111

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