An ab initio study of the 19F nuclear magnetic resonance chemical shielding tensor in the hydrogen difluoride ion FHF− and its variation with bond length and angle deformation

1993 ◽  
Vol 285 (2) ◽  
pp. 229-233 ◽  
Author(s):  
Elaine A. Moore ◽  
Andrew Healy ◽  
Michael Mortimer ◽  
Neil F. Peirson
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Ab Initio ◽  
Bond Length ◽  
Ab Initio Study ◽  
Chemical Shielding ◽  
Shielding Tensor ◽  
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.

An ab initio nuclear magnetic resonance spectrum of vinyllithium

1994 ◽  
Vol 226 (1-2) ◽  
pp. 1-10 ◽  
Author(s):  
Kenneth Ruud ◽  
Trygve Helgaker ◽  
Poul Jørgensen ◽  
Keld L. Bak
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Ab Initio ◽  
Nuclear Magnetic Resonance Spectrum ◽  
Resonance Spectrum ◽  
Nuclear Magnetic

scholarly journals Observing different modes of mobility in lithium titanate spinel by nuclear magnetic resonance

RSC Advances ◽  
2017 ◽  
Vol 7 (41) ◽  
pp. 25276-25284 ◽  
Author(s):  
Magnus F. Graf ◽  
Hermann Tempel ◽  
Simone S. Köcher ◽  
Roland Schierholz ◽  
Christoph Scheurer ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Ab Initio ◽  
Ion Mobility ◽  
High Mobility ◽  
Lithium Titanate ◽  
Analysis Method ◽  
Nuclear Magnetic

Using a newly developed analysis method for SAE NMR andab initiocalculations we show the formation of localized high-mobility domains in lithium titanate that influence its global ion mobility.

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