Crystallographic and spectroscopic studies as well as DFT quantum chemical calculations of hydrazo-bond conformation in 4,4'-dimethyl- 3,3',5,5'-tetranitro-2,2-hydrazobipyridine
Edyta Kucharska , Iwona Bryndal , Tadeusz Lis , Krzysztof Hermanowicz , Jerzy Hanuza
AbstractThe crystal and molecular structures of 4,40-dimethyl-3,30,5,50-tetranitro-2,20-hydrazobipyridine have been determined by X-ray diffraction studies and DFT quantum chemical calculations. The 6-311G (2d, 2p) basis set with the B3LYP functional has been used to discuss the optimised structure and vibrational dynamics of the studied compound. It crystallizes in the monoclinic C2/c space group with one-half molecule in the asymmetric unit. The intramolecular NeH/O hydrogen bonds and weak intermolecular CeH/O contacts play an important role in stabilization of the structure. Structural and vibrational properties of the studied compound have been compared to those of other similar compounds. The conformation of the hydrazo bridge has been analysed in relation to the intramolecular NeH/O interactions inside the monomeric form. Low temperature behavior of the studied compound has been discussed.
|Journal series||Journal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)|
|Publication size in sheets||0.6|
|Keywords in English||4,4′-dimethyl-3,3′,5,5′-tetranitro-2,2′-hydrazobipyridine, Hydrazo Group, X-ray Diffraction, Vibrational Spectra, DFT Analysis|
|ASJC Classification||; ; ;|
|Publication indicators||= 1; : 2016 = 0.751; : 2017 = 2.011 (2) - 2017=1.784 (5)|
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