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Title:Theoretical analysis of vcd spectra of α and β l-fucopyranoside in the CH stretching region
Author(s):Ouamerali, Ourida
Contributor(s):Moussi, Sofiane
Subject(s):Theory and Computation
Abstract:Fucose is a deoxyhexose that is present in a wide variety of organisms. The stereochemical information, namely, glycosidic linkages $\alpha$ or $\beta$, gives significant features of the carbohydrate glycosidation position of the glycosylic acceptor [1].\vspace{4mm} Due to its applicability to all organic molecules and the reliability of ab initio quantum calculation, Vibrational Circular Dichroism VCD has some advantages over conventional electronic spectroscopy. However, for a molecule with many chiral centers such as carbohydrate, determination of the absolute configuration tends to be difficult because the information from each stereochemical center are mixed and averaged over the spectrum.\vspace{4mm} T. Taniguchi et al [2] reported that in the CH stretching region of carbohydrate, methyl glycosides exhibit a characteristic VCD peak at 2840 \wn, the sign solely reflects the anomeric carbon absolute configuration.\vspace{4mm} This work is an investigation of theoretical VCD spectra of $\alpha$-L-fucopyranoside and $\beta$-L-fucopyranoside with an implicit (PCM) and explicit consideration of water molecules using density functional theory DFT and the Potential Energy Distribution's analysis (PED) .\vspace{4mm} \textbf{Keywords} : VCD, DFT, PED, Fucopyranoside .\vspace{4mm} [1]. a) C.-H. Wong, Carbohydrate –Based Drug Discovery, Wiley-VCH Weinheinium 2003
b) T. Taniguchi, K. Monde, Wiley VCH Verlag GmbH§ Co. KGaA, Weinhein chem asian J. 2007, 2,1258-1266 [2]. T. Taniguchi et al. Tetrahedron Letters 45 (2004) 8451–8453
Issue Date:2016-06-21
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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