Distinguishing hydrogen bonding networks in α-D-galactose using NMR experiments and first principles calculations

First principles calculations and solid-state NMR experiments are used to distinguish between possible hydrogen bonding networks in alpha-D-galactose. In contrast to (13)C, the (1)H chemical shift parameters show differences which are sufficient to allow the correct network to be identified by comparison with experiments which make use of modern homonuclear decoupling schemes. In addition, clear linear correlations are established between both (1)H chemical shift and chemical shift anisotropy, and hydrogen bond length. (C) 2010 Elsevier B.V. All rights reserved.