scholarly journals Spin-orbit effects on the 125Te magnetic-shielding tensor: A cluster-based ZORA/DFT investigation

2018 ◽  
Vol 95 ◽  
pp. 6-11 ◽  
Author(s):  
Fahri Alkan ◽  
Cecil Dybowski
Keyword(s):  
Magnetic Shielding ◽  
Spin Orbit ◽  
Shielding Tensor

scholarly journals Spin–orbit effects on the 119Sn magnetic-shielding tensor in solids: a ZORA/DFT investigation

2016 ◽  
Vol 18 (28) ◽  
pp. 18914-18922 ◽  
Author(s):  
Fahri Alkan ◽  
Sean T. Holmes ◽  
Robbie J. Iuliucci ◽  
Karl T. Mueller ◽  
Cecil Dybowski
Keyword(s):  
Orbit Coupling ◽  
Magnetic Shielding ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Shielding Tensors ◽  
Shielding Tensor

Calculations with ZORA/DFT show the importance of spin–orbit coupling on 119Sn magnetic-shielding tensors.

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.

Proton Magnetic Shielding Tensor in Liquid Water

2002 ◽  
Vol 124 (40) ◽  
pp. 12031-12041 ◽  
Author(s):  
Kristofer Modig ◽  
Bertil Halle
Keyword(s):  
Liquid Water ◽  
Magnetic Shielding ◽  
Shielding Tensor

Spin-orbit effect on the magnetic shielding constant using the ab initio UHF method: tin tetrahalides

1996 ◽  
Vol 261 (1-2) ◽  
pp. 1-6 ◽  
Author(s):  
H. Kaneko ◽  
M. Hada ◽  
T. Nakajima ◽  
H. Nakatsuji
Keyword(s):  
Ab Initio ◽  
Magnetic Shielding ◽  
Spin Orbit

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
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