Dimeric structure and hydrogen bonds in 2-N-ethylamino-5-metyl-4-nitro-pyridine studied by XRD, IR and Raman methods and DFT calculations
AbstractThe 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
|Journal series||Vibrational Spectroscopy, ISSN 0924-2031, (A 25 pkt)|
|Keywords in English||2-N-ethylamino-5-methyl-4-nitropyridine, Dimeric structure, Vibrational spectra, Quantum chemical calculations, Hydrogen bond|
|Publication indicators||: 2014 = 1.244; : 2012 = 1.747 (2) - 2012=1.978 (5)|
|Citation count*||11 (2016-07-26)|
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.