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  Experimental and theoretical 31P and 77Se nuclear magnetic shielding tensors for bis(dineopentoxyphosphorothioyl) diselenide

Grossmann, G., Scheller, D., Malkina, O. L., Malkin, V. G., Zahn, G., Schmitt, H., et al. (2000). Experimental and theoretical 31P and 77Se nuclear magnetic shielding tensors for bis(dineopentoxyphosphorothioyl) diselenide. Solid State Nuclear Magnetic Resonance, 17(1-4), 22-38. doi:10.1006/snmr.2000.0003.

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Grossmann, Gisbert, Author
Scheller, Dieter, Author
Malkina, Olga L., Author
Malkin, Vladimir G., Author
Zahn, Gernot, Author
Schmitt, Heike1, Author              
Haeberlen, Ulrich2, Author              
Affiliations:
1Department of Molecular Neurobiology, Max Planck Institute for Medical Research, Max Planck Society, ou_1497704              
2Research Group Prof. Dr. Haeberlen, Max Planck Institute for Medical Research, Max Planck Society, ou_1497739              

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Free keywords: chemical shift tensor; goniometer NMR; chemical shift calculation; phosphorus-31; selenium-77; bis(dineopentoxyphosphorothioyl) diselenide
 Abstract: An intergrown crystal of two phases of bis(dineopentoxyphosphorothioyl) diselenide 1 was investigated by goniometer 31P NMR. From the angular dependence of the chemical shift, the tensors of a triclinic and a monoclinic phase were determined. The principal values sigma11, sigma22, and sigma33, of the absolute nuclear magnetic shielding tensors for the triclinic phase are 134.1, 227.2, and 375.5 ppm and for the monoclinic phase are 132.4, 227.8, and 374.2 ppm, respectively. In both cases, the principal axis 3 of the 31P tensor is directed nearly along the P=S bond and the principal axis 2 is nearly perpendicular to the S=P-Se plane. Calculations of the 31P and 77Se nuclear magnetic shielding tensors were performed for molecules of both phases of 1 and for model compounds by the sum-over-states density functional perturbation theory IGLO method. The rms distances between calculated and experimental 31P NMR icosahedral tensor values sigma(j) (j = 1, ..., 6) amount to 17-21 ppm. The calculated and experimental orientations of the 31P principal axes show a maximum difference of 5 degrees and rms distances of 3.2 and 3.3 degrees. For the principal value sigma33 of the selenium shielding tensor the agreement between calculated and experimental values is satisfactory, but the calculated values sigma11 and sigma22 are distinctly too small. Calculations for a model compound in which the methyl groups of the neopentoxy residue are substituted by protons lead practically to the same results.

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Language(s): eng - English
 Dates: 2000-11-282000-02-01
 Publication Status: Published in print
 Pages: 17
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 Table of Contents: -
 Rev. Type: Peer
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Title: Solid State Nuclear Magnetic Resonance
Source Genre: Journal
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Publ. Info: San Diego, CA : Academic Press
Pages: - Volume / Issue: 17 (1-4) Sequence Number: - Start / End Page: 22 - 38 Identifier: ISSN: 0926-2040
CoNE: https://pure.mpg.de/cone/journals/resource/954925567752