Neutron diffraction and simulation studies of the exocyclic hydroxymethyl conformation of glucose.

摘要: The techniques of neutron diffraction with isotopic substitution (NDIS) and molecular dynamics (MD) simulations have been used to examine the rotational conformation exocyclic hydroxymethyl group D-glucopyranose. First order H∕D NDIS experiments were performed on H6 position in 3m aqueous glucose solutions where average coherent scattering length exchangeable hydrogen atoms was zero (i.e., all correlations between other cancel thus are not present data). This experimental result suggests that no single for C4–C5–C6–O6 dihedral reproduces observed data well, but a mixture gg gt conformations, which has suggested by NMR experiments, gives reasonable agreement MD data.