A comparison of semiempirical and ab initio methods for the study of structural features of relevance in carbohydrate chemistry
- 1 January 1991
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 5,p. 334-337
- https://doi.org/10.1039/c39910000334
Abstract
Semiempirical and ab initio molecular orbital calculations have been performed on methanediol, and indicate that the former are capable of reproducing the trends in geometries, conformational energies and proton affinities associated with the anomeric and related effects.Keywords
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