Dimeric structure and hydrogen bonds in 2-N-ethylamino-5-metyl-4-nitro-pyridine studied by XRD, IR and Raman methods and DFT calculations

Jadwiga Lorenc

Abstract

The molecular structure of 2-N-ethylamino-5-methyl-4-nitropyridine (EN5MP) and its vibrational spectra have been analyzed in terms of quantum chemical DFT calculations (B3LYP/6-311++G(d,p) approaches) and related to the XRD data. The EN5MP crystal is triclinic and centrosymmetric and its unit-cell is built by asymmetric units consisting of two parallelly arranged formula units, 2[C8H11N3O2], of different conformations. In each of the two subunits the methyl carbons and N-atoms of the nitro group are coplanar with the pyridine ring, but the O-atoms are inclined from this plane in the opposite directions. Dimers are linked by intermolecular NH⋯N hydrogen bonds system. Properties of the NAH⋯NPinteractions between the hydrogen atom of the pyridine ring NPand the hydrogen atom of the amino group NAhave been characterized. Additionally the crystal structure is stabilized by a set of weak intermolecular CH⋯O interactions
Author Jadwiga Lorenc (EaE / IChaFT / DBCh)
Jadwiga Lorenc,,
- Department of Bioorganic Chemistry
Journal seriesVibrational Spectroscopy, ISSN 0924-2031, (A 25 pkt)
Issue year2012
Vol61
Pages112-123
Keywords in English2-N-ethylamino-5-methyl-4-nitropyridine, Dimeric structure, Vibrational spectra, Quantum chemical calculations, Hydrogen bond
ASJC Classification1607 Spectroscopy
DOIDOI:10.1016/j.vibspec.2012.03.006
Languageen angielski
Score (nominal)25
Publication indicators Scopus SNIP (Source Normalised Impact per Paper): 2014 = 1.244; WoS Impact Factor: 2012 = 1.747 (2) - 2012=1.978 (5)
Citation count*11 (2016-07-26)
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