Isotropie and Anisotropie Nuclear Magnetic Shielding of 113Cd in Cadmiumhalides, Cadmiumchalcogenides and in Cadmiumcarbonate

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.

Download Full-text

Nuclear Magnetic Shielding and Quadrupole Coupling of 133Cs in Cesium Salt Powders

Zeitschrift für Naturforschung A ◽

10.1515/zna-1977-0907 ◽

1977 ◽

Vol 32 (9) ◽

pp. 952-956 ◽

Cited By ~ 1

Author(s):

A. R. Haase ◽

M. A. Kerber ◽

D. Kessler ◽

J. Kronenbitter ◽

H. Krüger ◽

...

Keyword(s):

Aqueous Solution ◽

Magnetic Shielding ◽

First Order ◽

Cesium Salt ◽

Reference Scale ◽

Quadrupole Coupling ◽

Order Of Magnitude ◽

Nmr Signals ◽

Nuclear Magnetic

Abstract NMR signals of 133Cs have been measured in CsI, CsBr, CsCl, Cs2CO3, Cs2SO4, CsNO3 and Cs2CrO4 powders relative to a 0.5 molal aqueous solution of CsCl. Combining these results with the shielding constant of the solution, which has been determined in former measurements, the nuclear magnetic shielding of 133Cs in the crystalline powders can be given in an atomic reference scale. The theoretical values of the shielding constant of 133Cs in CsCl, CsBr and Csl agree only in the order of magnitude with the experimental ones. For 133Cs in Cs2SO4 a first-order quadrupole pattern has been observed.

Download Full-text

On the convergence ofMBPT andCC nuclear magnetic shielding constants ofBH toward the fullCI limit

International Journal of Quantum Chemistry ◽

10.1002/qua.560560847 ◽

1995 ◽

Vol 56 (S29) ◽

pp. 437-442 ◽

Cited By ~ 21

Author(s):

J�rgen Gauss ◽

Kenneth Ruud

Keyword(s):

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

Download Full-text

Effect of perturbation of the atomic basis on nuclear magnetic shielding constants for small molecules

Theoretical and Experimental Chemistry ◽

10.1007/bf00534415 ◽

1989 ◽

Vol 24 (5) ◽

pp. 511-515 ◽

Cited By ~ 1

Author(s):

E. O. Voronkov ◽

V. V. Kuz'menko ◽

V. V. Rossikhin

Keyword(s):

Small Molecules ◽

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

Download Full-text

Ab initio calculations of the antisymmetric components of the nuclear magnetic shielding tensor

Chemical Physics Letters ◽

10.1016/0009-2614(83)80791-x ◽

1983 ◽

Vol 94 (2) ◽

pp. 596-598

Author(s):

M Iwai

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Magnetic Shielding ◽

Shielding Tensor ◽

Nuclear Magnetic

Download Full-text

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

Canadian Journal of Chemistry ◽

10.1139/v08-150 ◽

2009 ◽

Vol 87 (1) ◽

pp. 348-360 ◽

Cited By ~ 1

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.

Download Full-text