Exploring conformational energy landscape of glassy disaccharides by CPMAS 13C NMR and DFT/GIAO simulations. II. Enhanced molecular flexibility in amorphous trehalose. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2007

Exploring conformational energy landscape of glassy disaccharides by CPMAS 13C NMR and DFT/GIAO simulations. II. Enhanced molecular flexibility in amorphous trehalose.

Résumé

This paper deals with the comparative use of the chemical shift surfaces to simulate experimental 13C CPMAS data on amorphous solid state disaccharides, paying particular attention to Α-1-1 linkage of trehalose, to Β-1,4 linkage between pyranose rings (lactose) and to linkage implying a furanose ring (sucrose). The combination of molecular mechanics with DFT/GIAO ab-initio methods provides reliable structural information on the conformational distribution in the glass. The results are interpreted in terms of an enhanced flexibility that trehalose experiences in amorphous solid state compared to the other sugars. An attempt to relate this property to the balance between intra- and inter-molecular hydrogen bonding network in the glass is presented.
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Dates et versions

hal-00080175 , version 1 (15-06-2006)

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Ronan Lefort, Patrice Bordat, Attilio Cesaro, Marc Descamps. Exploring conformational energy landscape of glassy disaccharides by CPMAS 13C NMR and DFT/GIAO simulations. II. Enhanced molecular flexibility in amorphous trehalose.. Journal of Chemical Physics, 2007, 126 (1), pp.014510. ⟨10.1063/1.2409934⟩. ⟨hal-00080175⟩
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