Relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions

2006 ◽  
Vol 125 (16) ◽  
pp. 164106 ◽  
Author(s):  
Y. Ootani ◽  
H. Yamaguti ◽  
H. Maeda ◽  
H. Fukui
Keyword(s):  
Electron Spin ◽  
Magnetic Shielding ◽  
Spin Orbit ◽  
Relativistic Calculation ◽  
Shielding Tensor ◽  
Spin Orbit Interactions ◽  
Nuclear Magnetic

Probing solid iminobis(diorganophosphine chalcogenide) systems with multinuclear magnetic resonance

2009 ◽  
Vol 87 (1) ◽  
pp. 348-360 ◽  
Author(s):  
Bryan A Demko ◽  
Roderick E Wasylishen
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Solid State Nmr ◽  
Magnetic Shielding ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
X Ray Crystallography ◽  
Shielding Tensor ◽  
Nuclear Magnetic Shielding Tensors ◽  
Nuclear Magnetic

A 31P and 77Se solid-state NMR investigation of the iminobis(diorganophosphine chalcogenide) HN(R2PE)2 (R = Ph,iPr; E = O, S, Se) systems is presented. The NMR results are discussed in terms of the known HN(R2PE)2 structures available from X-ray crystallography. The phosphorus chemical shift tensors are found to be sensitive to the nature of the alkyl and chalcogen substituents. The nature of the R group also influences the selenium chemical shift tensors of HN(R2PSe)2 (R = Ph, iPr), which are shown to be sensitive to hydrogen bonding in the dimer structure of HN(Ph2PSe)2 and to the presence of disorder in the case of HN(iPr2PSe)2. Scalar relativistic ZORA DFT nuclear magnetic shielding tensor calculations were performed yielding the orientations of the corresponding chemical shift tensors. A theoretical investigation into the effect of the E-P···P-E “torsion” angle on the phosphorus and selenium chemical shift tensors of a truncated HN(Me2PSe)2 system indicates that the electronic effect of the alkyl group on the respective nuclear magnetic shielding tensors are more important than the steric effect of the E-P···P-E torsion angle.Key words: iminobis(diorganophosphine chalcogenide), solid-state NMR, 31P NMR, 77Se NMR, ZORA DFT.

Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component

2006 ◽  
Vol 124 (22) ◽  
pp. 224106 ◽  
Author(s):  
K. Kudo ◽  
H. Maeda ◽  
T. Kawakubo ◽  
Y. Ootani ◽  
M. Funaki ◽  
...  
Keyword(s):  
Magnetic Shielding ◽  
Small Component ◽  
Relativistic Calculation ◽  
Nuclear Magnetic

Nuclear magnetic shielding and chirality. I. The shielding tensor of Xe interacting with Ne helices

2003 ◽  
Vol 119 (5) ◽  
pp. 2685-2690 ◽  
Author(s):  
Devin N. Sears ◽  
Cynthia J. Jameson ◽  
Robert A. Harris
Keyword(s):  
Magnetic Shielding ◽  
Shielding Tensor ◽  
Nuclear Magnetic

Nuclear magnetic shielding and chirality. II. The shielding tensor of a naked spin in Ne helices

2003 ◽  
Vol 119 (5) ◽  
pp. 2691-2693 ◽  
Author(s):  
Devin N. Sears ◽  
Cynthia J. Jameson ◽  
Robert A. Harris
Keyword(s):  
Magnetic Shielding ◽  
Shielding Tensor ◽  
Nuclear Magnetic
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