The hydrazo-bond in 4,4'-dimethyl-3,3'-dinitro-2,2'-hydrazobipyridine -Crystal structure, conformation and vibrational characteristics

摘要

The crystal and molecular structure of 4,40-dimethyl-3,30-dinitro-2,20-hydrazobipyridine have been determined by X-ray diffraction and quantum chemical DFT analysis. The title compound crystallizes in P 1 space group, with one-half molecule in the asymmetric unit. The molecular structure is stabilized by intramolecular NAH...O hydrogen bonds. The molecules are linked by a combination of weak intermolecular CAH...O interactions and also aromatic π-π stacking. The molecular structure of the studied compound has been determined using the DFT B3LYP/6-311G(2d,2p) approach and compared to that derived from X-ray studies. The IR and Raman wavenumbers have been calculated for the optimized geometry of a possible monomer structural model. The structural and vibrational properties of the intramolecular NAH...O interaction are described.