K. Helios, A. Pietraszko, W. Zierkiewicz
Sep 21, 2011
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0
Influential Citations
26
Citations
Journal
Polyhedron
Abstract
Bis(2-aminophenyl) diselenide exhibits a broad spectrum of biological activity against viruses, bacteria, yeasts and pathogenic fungi. In this work, for the first time the structure of bis(2-NH2Ph)Se2 has been determined by single crystal X-ray diffraction and vibrational spectroscopy methods. The compound crystallizes in the triclinic system, space group P 1. There are two symmetrically independent molecules, each containing two seleno-2-aminophenyl moieties bound by the diselenide bridge. The Se–Se distances are 2.3565(2) and 2.3600(3) A. The N–H N intermolecular hydrogen bonds contribute to the formation of the zig-zag chains along the b axis. The Raman and FT-IR spectra of the title compound are reported. Comprehensive theoretical studies have been performed by using density functional B3LYP method with the 6-311+G(d,p) basis set. The calculated atom distances, bond angles and vibrational frequencies are in good agreement with experiment. Detailed assignments of the spectra have been made on the basis of the calculated potential energy distribution, PED. The m(C–Se) stretching vibrations are assigned at 288 and 280 cm 1 (Raman). The most intense and characteristic Raman band at 252 cm 1