Synthesis, structural characterization and ab initio calculation of dipyridyltetraazathiapentalene: a highly conjugative polycyclic molecule with hypervalent N-S-N bond
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A highly conjugative polyheterocyclic compound, tetraazathiapentalene fused with pyridine rings, was synthesized by reacting 2-aminopyridine with carbon disulfide. The single crystal X-ray determination reveals that the molecule crystallizes in monoclinic space group C2/c, with the following unit cell dimensions: a = 11.062(2), b = 9.030(1), c = 20.898(5) Angstrom, beta = 102.98(1)degrees, V = 2034.00(3) Angstrom(3), Z = 8, and that a hypervalent N-S-N bond exists in the molecule. Ab initio calculations predict its IR and H-1 NMR spectra that are coincident with the experimental ones and reveal the bonding nature of the hypervalent N-S-N bond and the electronic structure of the molecule. (C) 2002 Elsevier Science B.V. All rights reserved.