Determination of the chlorine nuclear quadrupole coupling tensor in phosgene by microwave spectroscopy

1979 ◽  
Vol 83 (24) ◽  
pp. 3161-3164 ◽  
Author(s):  
Arthur C. Ferguson ◽  
Willis H. Flygare
Keyword(s):  
Microwave Spectroscopy ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

The 33S Nuclear Quadrupole Hyperfine Structure in the Rotational Spectrum of 32S, 33S Dimethyl Disulfide

1995 ◽  
Vol 50 (2-3) ◽  
pp. 131-136 ◽  
Author(s):  
H. Hartwig ◽  
U. Kretschmer ◽  
H. Dreizler
Keyword(s):  
Molecular Beam ◽  
Dimethyl Disulfide ◽  
Microwave Spectroscopy ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Rotation Parameters ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract We investigated the rotational spectrum of 32S, 33S dimethyl disulfide in natural abundance by molecular beam Fourier transform microwave spectroscopy. We were able to determine the com­plete 33S quadrupole coupling tensor, the rotational and centrifugal distortion constants and the internal rotation parameters of the two methyl tops. The rotational constants were found to be A = 8113.8847(23) MHz, B = 2800.6203(30) MHz and C = 2557.2245 (32) MHz. The results are compared with former publications.

Notizen: On the Sign of the Off-Diagonal Elements of the Nuclear Quadrupole Coupling Tensor

1994 ◽  
Vol 49 (4-5) ◽  
pp. 645-646 ◽  
Author(s):  
U. Spoerel ◽  
H. Dreizler ◽  
W. Stahl
Keyword(s):  
Rotational Spectrum ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
The Individual

Abstract If off-diagonal elements of the nuclear quadrupole coupling tensor are determined from the rotational spectrum of only one isotopomer, the magnitude of the off-diagonal elements and the sign of the product χabχbcχac can be obtained but not the individual signs of the off-diagonal elements. In this article we give two proofs for this fact. A determination of the individual signs of the off-diagonal elements is only possible by analysing the spectra of more isotopomers.

Two and Three Dimensional Nuclear Quadrupole Resonance in the Investigation of Structure and Bonding

2000 ◽  
Vol 55 (1-2) ◽  
pp. 29-36 ◽  
Author(s):  
Ming-Yuan Liao ◽  
Raju Subramanian ◽  
Rachel L. Yung ◽  
Gerard S. Harbison
Keyword(s):  
Active Site ◽  
Three Dimensional ◽  
Coupling Constants ◽  
Bovine Erythrocyte ◽  
Coupling Tensor ◽  
Field Gradients ◽  
Quadrupole Coupling ◽  
Quadrupole Resonance ◽  
Nuclear Quadrupole

A variety of two dimensional two-and three-dimensional NQR experiments are reviewed, showing their application to the determination of field gradients for important sites in peptides and proteins, for assigning connected transitions of nuclei with spin ≥ 5/2, and for determining hexadecapolar coupling constants. The quadrupole coupling tensor for 63Cu in the active site of a protein, bovine erythrocyte (Cu, Zn) superoxide dismutase, has been measured and is compared with the results of ab initio calculations.

33S Nuclear Hyperfine Structure in the Rotational Spectrum of Thiazole

1993 ◽  
Vol 48 (12) ◽  
pp. 1219-1222 ◽  
Author(s):  
U. Kretschmer ◽  
H. Dreizler
Keyword(s):  
Fourier Transform ◽  
Hyperfine Structure ◽  
Molecular Beam ◽  
Microwave Spectroscopy ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract We investigated the 33S nuclear quadrupole coupling of thiazole- 33S in natural abundance by molecular beam Fourier transform microwave spectroscopy. In addition the 14N nuclear quadrupole coupling could be analyzed with high precision. We derived the rotational constants A = 8529.29268 (70) MHz, B = 5427.47098 MHz, and C = 3315.21676 (26) MHz, quartic centrifugal distortion constants and the quadrupole coupling constants of 33S χaa = 7.1708 (61) MHz and χbb= -26.1749 (69) MHz and of 14N χ aa = -2.7411 (61) MHz and χbb = 0.0767 (69) MHz.

ChemInform Abstract: The Chlorine Nuclear Quadrupole Coupling Tensor in Chlorotrifluoroethylene.

ChemInform ◽  
1989 ◽  
Vol 20 (15) ◽  
Author(s):  
K. W. II HILLIG ◽  
E. R. BITTNER ◽  
R. L. KUCZKOWSKI ◽  
W. LEWIS-BEVAN ◽  
M. C. L. GERRY
Keyword(s):  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

ab initio Calculation of 33S Quadrupole Coupling Constants. Reanalysis of the 33S Hyperfine Structure in the Rotational Spectrum of Thiirane

1997 ◽  
Vol 52 (4) ◽  
pp. 297-305 ◽  
Author(s):  
Barbara Kirchner ◽  
Hanspeter Huber ◽  
Gerold Steinebrunner ◽  
Helmut Dreizler ◽  
Jens-Uwe Grabow ◽  
...  
Keyword(s):  
Ab Initio Calculation ◽  
Experimental Information ◽  
Coupling Constants ◽  
Basis Sets ◽  
Rotational Spectrum ◽  
Rotational Spectra ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Local Quality ◽  
Nuclear Quadrupole

Abstract We present quantum chemical calculations on the MP4(SDQ) level with basis sets of high local quality to determine the nuclear quadrupole coupling tensor of 33S in a series of molecules, which were investigated up to now by microwave spectroscopy. The analysis of the nuclear quadrupole coupling in the rotational spectra provided experimental information on the tensors. As an example for such an analysis, improved values for thiirane, C2H433S, are given: χaa = - 32.9425(78) MHz, χbb = -16.402(14) MHz, χcc = 49.345(14) MHz.

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