Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid.
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.
Gervais
Christel
C
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
Profeta
Mickaël
M
Lafond
Vincent
V
Bonhomme
Christian
C
Azaïs
Thierry
T
Mutin
Hubert
H
Pickard
Chris J
CJ
Mauri
Francesco
F
Babonneau
Florence
F
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
D009943:Organophosphorus Compounds; D011208:Powders; C023604:phenylphosphonic acid