(77)Se Shielding Tensors of Diphenyldiselenide

(77)Se Shielding Tensors of Diphenyldiselenide - A Combined Experimental and Theoretical Study

G. Balzer-Jollenbeck(b), H. Duddeck(b), U. Fleischer(a), F. Rohr(b)

(a) Lehrstuhl fur Theoretische Chemie * Ruhr-Universitat Bochum * D-44780 Bochum * FRGermany (b) Fachbereich Chemie * Universit"at Hannover * Schneiderberg 1B * D-30167 Hannover * FR Germany
In the CP/MAS (77)Se NMR experiment of Diphenyldiselenide (C_6H_5-Se-Se-C_6H_5) two signals series were observed.

The different chemical shifts can be explained by the fact that the molecule adopts a chiral conformation in the (C_1-symmetry) in the solid state with torsional angles C-C-Se-Se of +24 (-156) and -2 (+178) degree /1/.

IGLO calculations /2/ were performed for the confirmation of this interpretation and for the assignment of the two (77)Se signals. Moreover the calculations provide the orientations of the princioal axes.

Agreement and discrepancies between experiment and theory as well as

Citations

  1. R.E. Marsh, Acta Cryst., 1952 5 458
  2. M. Schindler, W. Kutzelnigg, J. Chem. Phys., 1982 76 1919

    W. Kutzelnigg, U. Fleischer, M. Schindler, NMR: Basic Princ. Prog., 1990 23 165

    M. Buhl, W. Thiel, U. Fleischer, W. Kutzelnigg, J. Phys. Chem., 1995 99 4000

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