(super 31)P NMR chemical shifts in hypervalent oxyphosphoranes and polymeric orthophosphates
Article Abstract:
A report is presented on the first quantum chemical investigation of the solid- and solution-state (super 31)P NMR chemical shifts in models for phosphoryl transfer enzyme reaction intermediates and in polymeric inorganic phosphates. The results described enable calculation of (super 31)P NMR shifts in polymeric orthophosphates by means of a self-consistent charge field purturbation approach.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Solid-state (super 31)P NMR chemical shielding tensors in phosphonates and bisphosphonates: a quantum chemical investigation
Article Abstract:
The results of a quantum chemical investigation of the (super 31)P nuclear magnetic resonance (NMR) isotropic chemical shieldings and the (super 31)P NMR chemical shielding tensor principal values in a series of eight different phosphonates, including the bisphosphonates pamidronate and risedronate used in bone resorption therapy is reported.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: A theoretical investigation on the dual-mode photoswitching mechanism of some chiroptical systems. Distribution of hydrophobic ions and their counterions at an aqueous-liquid-liquid interface. A molecular dynamics investigation
- Abstracts: Molecular basis of the recognition process: Hydrogen-bonding patterns in the guanine primary recognition site of ribonuclease T1
- Abstracts: Vibrational spectroscopy and normal-mode analysis of Fe(II) octaethylporphyrin. Determination of the complete set of iron normal modes in the Heme model compound Fe(super III) (OEP)CI from nuclear resonance vibrational spectroscopic data
- Abstracts: Quantitative determination of the speciation of surface vanadium oxides and their catalytic activity. Comparative study of bulk and supported V- Mo- Te- Nb- O mixed metal oxide catalysts for oxidative dehydrogenation of propane to propylene
- Abstracts: Distribution, structure, and dynamics of cesium and iodide ions at the H2O-CCl4 and H2O-vapor interfaces. A predictive model of strong hydrogen bonding in proteins: The N(super delta1)-H-O(super delta1) hydrogen bond in low-pH alpha chymotrypsin and alpha-lytic protease