Wandas, M.; Talik, Z. published the artcile< Theoretical and experimental NMR data of 3,5-dinitro-2-(2-phenylhydrazinyl)pyridine and of its 4- and 6-methyl derivatives>, Synthetic Route of 21901-29-1, the main research area is methyldinitrophenylhydrazinylpyridine dinitrophenylhydrazinylpyridine NMR mol structure.
3,5-Dinitro-2-(2-phenylhydrazinyl)pyridine and its Me derivatives: 4-methyl-3,5-dinitro-2-(2-phenylhydrazinyl)pyridine and 6-methyl-3,5-dinitro-2-(2-phenylhydrazinyl)pyridine were synthesized and characterized by 1H NMR and 13C NMR. Calculations were also performed where the above mols. were optimized using the methods of d. functional theory (DFT) with 6-31G(d,p) and 6-311G(d,p) basis sets. For all mols. studied, the lowest energy was obtained using the 6-311G(d,p) basis set. The GIAO/DFT (Gauge Invariant AOs/D. Functional Theory) calculations on the 6-311G and 6-311++G and 6-311G** basis sets were carried out to determine proton and carbon chem. shifts and to find they were close to the exptl. values. It has been also found that intramol. hydrogen bonding exists between hydrogen atom (in 2-NH group) and oxygen atom (pyridine-3-NO2). Moreover, resonances between pyridine ring and electron withdrawing 3-nitro group as well between that ring and the lone electron pair of NH group favor a co-planarity of the structure; this means a chelate ring created by above-mentioned intramol. hydrogen bond is almost co-planar with pyridine ring.
Journal of Molecular Structure published new progress about Atomic charge. 21901-29-1 belongs to class pyridine-derivatives, and the molecular formula is C6H7N3O2, Synthetic Route of 21901-29-1.