First principles NMR calculations of phenylphosphinic acid C6H5HPO(OH): Assignments, orientation of tensors by local field experiments and effect of molecular motion - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Magnetic Resonance Année : 2007

First principles NMR calculations of phenylphosphinic acid C6H5HPO(OH): Assignments, orientation of tensors by local field experiments and effect of molecular motion

Résumé

The complete set of NMR parameters for 17O enriched phenylphosphinic acid C6H5HP*O(*OH) is calculated from first principles by using the Gauge Including Projected Augmented Wave (GIPAW) approach [C.J. Pickard, F. Mauri, All-electron magnetic response with pseudopotentials: NMR chemical shifts, Phys. Rev. B 63 (2001) 245101/1–245101/13]. The analysis goes beyond the successful assignment of the spectra for all nuclei (1H, 13C, 17O, 31P), as: (i) the 1H CSA (chemical shift anisotropy) tensors (magnitude and orientation) have been interpreted in terms of H bonding and internuclear distances. (ii) CSA/dipolar local field correlation experiments have allowed the orientation of the direct P–H bond direction in the 31P CSA tensor to be determined. Experimental and calculated data were compared. (iii) The overestimation of the calculated 31P CSA has been explained by local molecular reorientation and confirmed by low temperature static 1H → 31P CP experiments.

Domaines

Matériaux

Dates et versions

hal-00186742 , version 1 (12-11-2007)

Identifiants

Citer

Gilles Guerrero, Christel Gervais, Christian Bonhomme, Cristina Coelho, Thierry Azaïs, et al.. First principles NMR calculations of phenylphosphinic acid C6H5HPO(OH): Assignments, orientation of tensors by local field experiments and effect of molecular motion. Journal of Magnetic Resonance, 2007, 187 (1), pp.131-140. ⟨10.1016/j.jmr.2007.03.018⟩. ⟨hal-00186742⟩
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