Crystallographic and spectroscopic studies as well as DFT quantum chemical calculations of hydrazo-bond conformation in 4,40-dimethyl- 3,30,5,50-tetranitro-2,2-hydrazobipyridine

Edyta Kucharska , Iwona Bryndal , Tadeusz Lis , Krzysztof Hermanowicz , Jerzy Hanuza

Abstract

The 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.
Author Edyta Kucharska (EaE / IChaFT / DBCh)
Edyta Kucharska,,
- Department of Bioorganic Chemistry
, Iwona Bryndal (EaE / IChaFT / DBCh)
Iwona Bryndal,,
- Department of Bioorganic Chemistry
, Tadeusz Lis
Tadeusz Lis,,
-
, Krzysztof Hermanowicz
Krzysztof Hermanowicz,,
-
, Jerzy Hanuza (EaE / IChaFT / DBCh) - [inna]
Jerzy Hanuza,,
- Department of Bioorganic Chemistry
- inna
Journal seriesJournal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)
Issue year2018
Vol1173
Pages750-762
Publication size in sheets0.6
Keywords in English4,4′-dimethyl-3,3′,5,5′-tetranitro-2,2′-hydrazobipyridine, Hydrazo Group, X-ray Diffraction, Vibrational Spectra, DFT Analysis
ASJC Classification1604 Inorganic Chemistry; 1605 Organic Chemistry; 1607 Spectroscopy; 1602 Analytical Chemistry
DOIDOI:10.1016/j.molstruc.2018.07.040
Languageen angielski
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Kucharska_Bryndal_Lis_Hermanowicz_Hanuza_Crystallographic_And_Spectroscopic_Studies.pdf 3,28 MB
Score (nominal)20
ScoreMinisterial score = 20.0, 02-07-2019, ArticleFromJournal
Publication indicators Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.751; WoS Impact Factor: 2017 = 2.011 (2) - 2017=1.784 (5)
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