Nuclear magnetic shielding calculations in the finite perturbation method involving GIAO's at the INDO level and London's approximation. II. Carbon-13 and nitrogen-15

1983 ◽  
Vol 61 (7) ◽  
pp. 1417-1421 ◽  
Author(s):  
E. C. Vauthier ◽  
S. Fliszár ◽  
F. Tonnard ◽  
S. Odiot

Magnetic shielding constants, calculated for C-13 and N-15 nuclei in the finite perturbation method using INDO and London's approximations, are analyzed in terms of mono-, di-, and tricentric contributions, thus permitting an assessment of the relative importance of local vs. nonlocal contributions. For both C-13 and N-15, it appears that the changes in total shielding are almost entirely dictated by those of the local paramagnetic contribution, i.e., [Formula: see text].

2007 ◽  
Vol 126 (3) ◽  
pp. 034510 ◽  
Author(s):  
Jacob Kongsted ◽  
Christian B. Nielsen ◽  
Kurt V. Mikkelsen ◽  
Ove Christiansen ◽  
Kenneth Ruud

1978 ◽  
Vol 35 (5) ◽  
pp. 1397-1403 ◽  
Author(s):  
Andrzej J. Sadlej ◽  
Matjaž Žaucer ◽  
Andrej Ažman

1978 ◽  
Vol 33 (6) ◽  
pp. 666-671 ◽  
Author(s):  
A. Nolle

Abstract The NMR signals of 113Cd have been observed in powder samples of the cadmium halides CdF2, CdCl2, CdBr2· 4H2O, Cdl2, of the cadmium chalcogenides CdO, CdS, CdSe, CdTe and of CdCO3 . For 113Cd in CdCl2 , CdBr2-4H2O, CdS and in CdSe anisotropics of the nuclear magnetic shielding have been detected. The shielding tensor in these powders is axially symmetric. For the other specimens no anisotropics of the magnetic shielding have been found. The principal values of the magnetic shielding tensor and the shielding constants are given in an atomic reference scale.


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