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

Christel Gervais (1) , Mickaël Profeta (2) , Vincent Lafond (3) , Christian Bonhomme (1) , Thierry Azaïs (1) , Hubert P.H. Mutin (3) , Chris-J. Pickard (4) , Francesco Mauri (2) , Florence Babonneau (1)

1 LCMCP (site Paris VI) - Laboratoire de Chimie de la Matière Condensée de Paris (site Paris VI)
2 IMPMC - Institut de minéralogie et de physique des milieux condensés
3 CMOS - Chimie moléculaire et organisation du solide
4 TCM - Theory of Condensed Matter Group

1H, 13C, 17O and 31P NMR parameters, including chemical shift tensors and quadrupolar parameters for 17O, 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 17O NMR parameters of the PO 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.

Mots clés: NMR; 1H NMR; 13C NMR; 17O NMR; 31P NMR; solid-state NMR; phenylphosphonic acid

Christel Gervais, Mickaël Profeta, Vincent Lafond, Christian Bonhomme, Thierry Azaïs, et al.. Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid.. Magnetic Resonance in Chemistry, 2004, 42, pp.445-452. ⟨10.1002/mrc.1360⟩. ⟨hal-00086010⟩