A computational investigation of electronic structure as well as 19F and 29Si chemical shielding tensors in the fluorinated silicon fullerenes SinFn (n≤60)

2013 ◽  
Vol 48 ◽  
pp. 13-20 ◽  
Author(s):  
Maryam Anafcheh ◽  
Reza Ghafouri
Keyword(s):  
Electronic Structure ◽  
Computational Investigation ◽  
Chemical Shielding ◽  
Shielding Tensors

An Experimental and Theoretical Investigation of the Chemical Shielding Tensors of13Cαof Alanine, Valine, and Leucine Residues in Solid Peptides and in Proteins in Solution

2001 ◽  
Vol 123 (42) ◽  
pp. 10362-10369 ◽  
Author(s):  
Robert H. Havlin ◽  
David D. Laws ◽  
Hans-Marcus L. Bitter ◽  
Lori K. Sanders ◽  
Haihong Sun ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Chemical Shielding ◽  
Shielding Tensors

Phosphorus-31 chemical shieldings in a fused cis-1,2,3-benzothiadiphosphole: a dipolar NMR study

1992 ◽  
Vol 70 (4) ◽  
pp. 1229-1235 ◽  
Author(s):  
Gang Wu ◽  
Roderick E. Wasylishen ◽  
William P. Power ◽  
Graziano Baccolini
Keyword(s):  
Line Shape ◽  
Magic Angle Spinning ◽  
Pair Approximation ◽  
Magic Angle ◽  
Single Bond ◽  
Chemical Shielding ◽  
Spin Pair ◽  
Nmr Study ◽  
Shielding Tensors ◽  
Angle Spinning

Phosphorus-31 NMR static powder spectra and high-resolution magic angle spinning spectra have been obtained for a new heterocyclic compound, cis-2,10-dimethyl[1,2,3]benzothiadiphospholo[2,3b][1,2,3]benzothiadiphosphole (1), which contains a P(III)—P(III) single bond. The homonuclear 31P–31P dipolar interaction manifests itself in both the magic angle spinning spectra and the non-spinning line shape. Under the AX spin pair approximation, analysis of the spinning sidebands in the MAS experiment yields a full characterization of the two 31P chemical shielding tensors. This approximation is confirmed by the exact powder line shape simulation for a homonuclear spin pair. Analysis of the dipolar subspectra also yields the absolute sign of 1J(P,P), which is found to be negative. Keywords: phosphorus–phosphorus single bond, chemical shielding tensors, dipolar NMR, MAS, static line shape.

Ab initio calculation of the equilibrium geometry and the 13C, 17O and 27A1 NMR chemical shielding tensors of the system Al3+/CO

1982 ◽  
Vol 72 (1-2) ◽  
pp. 155-159 ◽  
Author(s):  
Th. Weller ◽  
W. Meiler ◽  
A. Michael ◽  
H.J. Köhler ◽  
H. Lischka ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Equilibrium Geometry ◽  
Chemical Shielding ◽  
Shielding Tensors
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