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Conformational study of anomeric center in some carbohydrate derivatives
Tafazzoli, M ; Sharif University of Technology | 2007
165
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- Type of Document: Article
- DOI: 10.1016/j.theochem.2007.03.006
- Publisher: 2007
- Abstract:
- Density functional theory (DFT) using the B3LYP functional and the split-valance 6-311++G** basis sets have been used to investigate the structures of 24 derivatives of glucose and galactose which present sequences of atoms in anomeric configurations of the C-C bond in C-glycosides, C-O bond in glycosides, C-S bond in thioglycosides, C-N bond in glycosylamines, and C-F/Cl bond in glycosyl halides. Values of the vicinal coupling constants, 3JCXCH (X = C, O, S), for mentioned compounds were calculated in water and methanol solvents by using PCM method and new Karplus equations were derived. © 2007 Elsevier B.V. All rights reserved
- Keywords:
- Karplus equation ; DFT ; Anomeric center ; Glucose ; Galactose
- Source: Journal of Molecular Structure: THEOCHEM ; Volume 814, Issue 1-3 , 2007 , Pages 127-130 ; 01661280 (ISSN)
- URL: https://www.sciencedirect.com/science/article/abs/pii/S0166128007001820