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.

PDF fulltext.pdf - Published Version Restricted to Registered users only Download (813kB) | Request a copy

Abstract

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

Actions (login required)

View Item