Kucharska, E.; Michalski, J.; Sasiadek, W.; Talik, Z.; Bryndal, I.; Hanuza, J. published the artcile< Vibrational spectra, crystal structure, DFT quantum chemical calculations and conformation of the hydrazo - bond in 6-methyl-3-nitro-2-(2-phenylhydrazinyl)pyridine>, Computed Properties of 19346-45-3, the main research area is crystal structure methylnitro phenylhydrazinyl pyridine; vibrational spectra ethylnitro phenylhydrazinyl pyridine; DFT ethylnitro phenylhydrazinyl pyridine.
The crystal and mol. structures of 6-methyl-3-nitro-2-(2-phenylhydrazinyl)pyridine (6-methyl-3-nitro-2-phenylhydrazopyridine) have been determined by X-ray diffraction and quantum chem. DFT anal. The crystal is monoclinic, space group C2/c, with Z = 8 formula units in the elementary unit cell of dimensions a = 16.791(4), b = 6.635(2), c = 21.704(7) Å, β = 100.54(3)°. The mol. consists of two nearly planar pyridine subunits. A conformation of the linking hydrazo-bridge CNHNHC is bend and the dihedral angle between the planes of the Ph and pyridine rings is 88.2(5)°. The hydrogen bonding of the type NH···N and possibly also CH···O favors a dimer formation in the crystal structure. The dimers are further linked by a NH···O hydrogen bond, so forming a layer parallel to the ab plane. The mol. 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 but the possibility of the dimer formation through the NH···N hydrogen bond has also been considered. The structural and vibrational properties of the intra-mol. NH···O interaction are described.
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy published new progress about Crystal structure. 19346-45-3 belongs to class pyridine-derivatives, and the molecular formula is C6H5FN2O2, Computed Properties of 19346-45-3.