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Anomeric effect in sulfur-containing systems: An Ab-initio study

Vishveshwara, Saraswathi and Rao, VSR (1982) Anomeric effect in sulfur-containing systems: An Ab-initio study. In: Carbohydrate Research, 104 (1). pp. 21-32.

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The anomeric effect in S---C---S and O---C---S systems was studied by using closed-shell Hartree-Fock theory. A comparison of the STO-3G level with the 4–31G and 6–31G* levels was performed for the O---C---O system, and the STO-3G level found adequate for study of the anomeric effect. Optimization of bond lengths and angles was conducted at the STO-3G level and limited studies were made at the 4–31G level. The nature of the torsional potential curves is compared for the O---C---O, O---C---S, and S---C---S systems. The possible reasons for the decreased anomeric effect in sulfur systems are discussed.

Item Type: Journal Article
Publication: Carbohydrate Research
Publisher: Elsevier Science
Additional Information: Copyright of this article belongs to Elsevier Science.
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited: 14 Jul 2009 10:54
Last Modified: 19 Sep 2010 05:37
URI: http://eprints.iisc.ac.in/id/eprint/21486

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