Hartree–Fock and second‐order Mo/ller–Plesset perturbation theory calculations of the31P nuclear magnetic resonance shielding tensor in PH3

1993 ◽  
Vol 99 (10) ◽  
pp. 7819-7824 ◽  
Author(s):  
Krzysztof Wolinski ◽  
Chih‐Li Hsu ◽  
James F. Hinton ◽  
Peter Pulay
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Perturbation Theory ◽  
Magnetic Resonance ◽  
Second Order ◽  
Hartree Fock ◽  
Shielding Tensor ◽  
Plesset Perturbation Theory ◽  
Nuclear Magnetic

Second-order dipolar order in magic-angle spinning nuclear magnetic resonance

2011 ◽  
Vol 135 (15) ◽  
pp. 154507 ◽  
Author(s):  
Jacco D. van Beek ◽  
Adrian Hemmi ◽  
Matthias Ernst ◽  
Beat H. Meier
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Magic Angle Spinning ◽  
Second Order ◽  
Magic Angle ◽  
Dipolar Order ◽  
Angle Spinning ◽  
Nuclear Magnetic

Phosphorus-31 solid-state nuclear magnetic resonance study of monophosphazenes

1989 ◽  
Vol 67 (3) ◽  
pp. 454-459 ◽  
Author(s):  
William P. Power ◽  
Roderick E. Wasylishen ◽  
Ronald D. Curtis
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
Dipolar Coupling ◽  
Nuclear Magnetic Resonance Study ◽  
Coupling Constants ◽  
Chemical Shielding ◽  
Spin Pair ◽  
Shielding Tensor ◽  
Nuclear Magnetic

Simultaneous observation of anisotropic chemical shielding and dipolar coupling in polycrystalline monophosphazenes has been used to obtain information on the 31P–14N spin pair. Phosphorus-31 chemical shielding tensor components have been determined; the most shielded component was found to lie along the P=N bond. The 31P–14N dipolar coupling constants have provided P=N bond lengths from powder samples, equivalent for all compounds within experimental error; the value obtained for N–(triphenylphosphoranylidene)-aniline is in excellent agreement with that obtained in a recent X-ray diffraction study. Features of crystallographic significance have been determined from the solid-state nuclear magnetic resonance spectra for two of the compounds without resorting to diffraction techniques. Information on the magnitude and orientation of the 14N electric field gradient tensor has been inferred from 31P MAS spectra and abinitio calculations. Keywords: monophosphazenes, dipolar nmr, 31P chemical shielding anisotropies, solid-state nmr.

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