Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid

H-1, C-13, O-17 and P-31 NMR parameters, including chemical shift tensors and quadrupolar parameters for O-17, were calculated for phenylphosphonic acid, C6H5PO(OH)(2), under periodic boundary conditions. The results are in very good agreement with experimental data and permit the unambiguous assignment of all the sites present in the structure. In particular, the O-17 NMR parameters of the P=O and P-OH environments were precisely determined, which should help in the characterization of the bonding mode of phosphonate molecules in hybrid solids. Moreover, the effect of intermolecular interactions on the NMR parameters were investigated by comparing the results of the calculations in the crystal and in an isolated molecule of phenylphosphonic acid. Copyright (C) 2004 John Wiley Sons, Ltd.