The effect of doping three Al and N atoms on the chemical shielding tensor parameters of the boron phosphide nanotubes: A DFT study

2012 ◽  
Vol 407 (1) ◽  
pp. 22-26 ◽  
Author(s):  
Mahdi Rezaei-Sameti
Keyword(s):  
Dft Study ◽  
Chemical Shielding ◽  
Boron Phosphide ◽  
Boron Phosphide Nanotubes ◽  
Shielding Tensor ◽  
Effect Of Doping

A Computational NMR Study of Boron Phosphide Nanotubes

2010 ◽  
Vol 65 (10) ◽  
pp. 844-848 ◽  
Author(s):  
Mahmoud Mirzaei
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Tubular Structures ◽  
Chemical Shielding ◽  
Functional Theory ◽  
Boron Phosphide ◽  
Boron Phosphide Nanotubes ◽  
Nmr Study ◽  
Equivalent Layer

Structural properties of two representative (4,4) armchair and (6,0) zigzag boron phosphide nanotubes (BP-NTs) are studied by density functional theory (DFT) calculations. To this aim, both structures and also the equivalent layer-like structures are individually optimized; afterwards, the boron-11 and phosphorous-31 chemical shielding (CS) tensors are calculated in the optimized structures. The calculated energies indicate that tubular structures are stabilized and the CS tensors are divided into some layers based on equality of electronic properties in the structures. All computations are performed by Gaussian 98 program package.

31P NMR chemical shielding tensor of 2‐aminoethylphosphonic acid

1987 ◽  
Vol 86 (10) ◽  
pp. 5405-5410 ◽  
Author(s):  
Marie‐Rose Van Calsteren ◽  
George I. Birnbaum ◽  
Ian C. P. Smith
Keyword(s):  
31P Nmr ◽  
Chemical Shielding ◽  
Shielding Tensor

13C chemical shielding tensor orientations in a phosphoenolpyruvate moiety from 13C rotational-resonance MAS NMR lineshapes

2004 ◽  
Vol 6 (10) ◽  
pp. 1097-1105 ◽  
Author(s):  
M. Bechmann ◽  
S. Dusold ◽  
A. Sebald ◽  
W.A. Shuttleworth ◽  
D.L. Jakeman ◽  
...  
Keyword(s):  
Mas Nmr ◽  
Chemical Shielding ◽  
Rotational Resonance ◽  
Shielding Tensor

Article

1999 ◽  
Vol 77 (11) ◽  
pp. 1962-1972
Author(s):  
Scott Kroeker ◽  
Roderick E Wasylishen
Keyword(s):  
Nmr Spectra ◽  
Magic Angle Spinning ◽  
Mas Nmr ◽  
Spin Coupling ◽  
Group Symmetry ◽  
Magic Angle ◽  
Chemical Shielding ◽  
Shielding Tensor ◽  
Angle Spinning ◽  
Spin Spin Coupling

Direct NMR observation of copper-63/65 nuclei in solid K3Cu(CN)4 provides the first experimental example of anisotropic copper chemical shielding. Axially symmetric by virtue of the space group symmetry, the shielding tensor spans 42 ppm, with the greatest shielding when the unique axis is perpendicular to the applied magnetic field. The nuclear quadrupole coupling constant is also appreciable, CQ(63Cu) = -1.125 MHz, reflecting a deviation of the Cu(CN)43- anion from pure tetrahedral symmetry. Spin-spin coupling to 13C nuclei in an isotopically enriched sample is quantified by line-shape simulations of both 13C and 63/65Cu magic-angle spinning (MAS) NMR spectra to be 300 Hz. It is shown that this information is also directly available by 63/65Cu triple-quantum (3Q) MAS NMR. The relative merits of these three approaches to characterizing spin-spin couplings involving half-integer quadrupolar nuclei are discussed. Chemical shielding tensors for nitrogen-15 and carbon-13 are obtained from NMR spectra of non-spinning samples, and are compared to those of tetrahedral group 12 tetracyanometallates. Finally, 2J(63/65Cu,15N) detected in 15N MAS experiments are found to be 19 and 20 Hz for the two crystallographically distinct cyanide ligands.Key words: NMR, quadrupolar nucleus, chemical shielding tensor, multiple-quantum magic-angle spinning, metal cyanide, spin-spin coupling.

Revealing Successive Steps of Deprotonation ofl- Phosphoserine through13C and31P Chemical Shielding Tensor Fingerprints

2006 ◽  
Vol 110 (29) ◽  
pp. 9137-9144 ◽  
Author(s):  
Carole Gardiennet-Doucet ◽  
Xavier Assfeld ◽  
Bernard Henry ◽  
Piotr Tekely
Keyword(s):  
Chemical Shielding ◽  
Shielding Tensor
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