Molecular and crystal structures, vibrational studies and quantum chemical calculations of 3 and 5-nitroderivatives of 2-amino-4-methylpyridine
Iwona Bryndal , Edyta Kucharska , Wojciech Sąsiadek , Maria Wandas , Tadeusz Lis , Jadwiga Lorenc , Jerzy Hanuza
AbstractThe crystal structures of 2-amino-4-methyl-3-nitropyridine (I), 2-amino-4-methyl-3,5-dinitropyridine (II) and 2-amino-4-methyl-5-nitropyridine (III) have been determined. The compounds crystallize in the monoclinic P21/n, triclinic P-1 and monoclinic C2/c space groups, respectively. These structures are stabilized by a combination of N–HN and N–HO hydrogen bonds and exhibit layered arrangement with a dimeric N–HN motif in which the molecular units are related by inversion centre. The molecular structures of the studied compounds have been determined using the DFT B3LYP/6-311G(2d,2p) approach and compared to those derived from X-ray studies. The IR and Raman wavenumbers have been calculated from the optimized geometry of monomers and dimers formed in the unit cell and compared to the experimental values obtained from the spectra.
|Journal series||Spectrochimica Acta Part A : Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, (A 30 pkt)|
|Publication size in sheets||0.5|
|Keywords in Polish||2-amino-4-methyl-3-nitropyridine, 2-amino-4-methyl-3,5-dinitropyridine, 2-Amino-4-methyl-5-nitropyridine, IR and Raman spectra, crystal structures, intra- and intermolecular hydrogen bonds|
|Citation count*||20 (2016-06-13)|
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.