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International audienceThis 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

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Exploring conformational energy landscape of glassy disaccharides by cross polarization magic angle spinning C13 NMR and numerical simulations. I. Methodological aspects