Vishveshwara, Saraswathi ; Rao, V. S. R. (1982) Anomeric effect in sulfur-containing systems: an Ab-initio study Carbohydrate Research, 104 (1). pp. 21-32. ISSN 0008-6215
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0008-6215(00)82217-X
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: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 53059 |
| Deposited On: | 04 Aug 2011 14:56 |
| Last Modified: | 09 Oct 2011 05:35 |
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