77Se shielding tensors of diphenyl diselenide, comparison of the results from CP/MAS NMR spectroscopy and IGLO calculations |
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| Authors: | Gert Balzer H Duddeck U Fleischer Florian Röhr |
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| Institution: | Fachbereich für Chemie, Universit?t Hannover, Schneiderberg 1B, D-30167 Hannover, Germany, DE
Lehrstuhl für Theoretische Chemie, Ruhr-Universit?t Bochum, D-44780 Bochum, Germany, DE
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| Abstract: | The cross-polarization/magic-angle-spinning (CP/MAS) 77SeNMR experiment of Ph-Se-Se-Ph affords two signal series with isotropic chemical shifts at δiso = 425 and 350. IGLO calculations allow to assign the 77Se signals and to predict the orientation of the shielding tensors. The different chemical shifts can be explained by different
torsion angles Se-Se-Cipso-Cortho which produce different β effects of the phenyl rings upon the respective next but one selenium atom.
Received: 24 April 1996 / Accepted: 15 May 1996 |
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