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Combined ab initio computational and experimental multinuclear solid‐state magnetic resonance study of phenylphosphonic acid
Author(s) -
Gervais Christel,
Profeta Mickaël,
Lafond Vincent,
Bonhomme Christian,
Azaïs Thierry,
Mutin Hubert,
Pickard Chris J.,
Mauri Francesco,
Babonneau Florence
Publication year - 2004
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1360
Subject(s) - chemistry , phosphonate , intermolecular force , molecule , ab initio , computational chemistry , crystallography , solid state nuclear magnetic resonance , resonance (particle physics) , chemical shift , carbon 13 nmr , nuclear magnetic resonance , stereochemistry , organic chemistry , atomic physics , physics
1 H, 13 C, 17 O and 31 P NMR parameters, including chemical shift tensors and quadrupolar parameters for 17 O, were calculated for phenylphosphonic acid, C 6 H 5 PO(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 17 O 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. Copyright © 2004 John Wiley & Sons, Ltd.