title: Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid.
abstract: 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 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.
authors.affiliation: Laboratoire de Chimie de la Matière Condensée, UMR CNRS 7574, Université Pierre et Marie Curie, 4 place Jussieu, 75005 Paris, France. gervais@ccr.jussieu.fr
authors.forename: Christel
authors.initials: C
authors.lastname: Gervais
authors.forename: Mickaël
authors.initials: M
authors.lastname: Profeta
authors.forename: Vincent
authors.initials: V
authors.lastname: Lafond
authors.forename: Christian
authors.initials: C
authors.lastname: Bonhomme
authors.forename: Thierry
authors.initials: T
authors.lastname: Azaïs
authors.forename: Hubert
authors.initials: H
authors.lastname: Mutin
authors.forename: Chris J
authors.initials: CJ
authors.lastname: Pickard
authors.forename: Francesco
authors.initials: F
authors.lastname: Mauri
authors.forename: Florence
authors.initials: F
authors.lastname: Babonneau
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D003461:Crystallography / Q000379:methods*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D009943:Organophosphorus Compounds / Q000032:analysis* / Q000737:chemistry*; D011208:Powders; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity
chemical_list: D009943:Organophosphorus Compounds; D011208:Powders; C023604:phenylphosphonic acid