Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9770084 | Journal of Molecular Structure | 2005 | 16 Pages |
Abstract
Synthesis of 2-phenylazo-5-nitro-6-methyl-pyridine is described. Its X-ray structure is reported and discussed in terms of the molecular conformation of this compound. The crystal is triclinic, space group P-1, with the unit cell parameters a=6.372(1), b=7.522(2), c=12.495(2)Â Ã
, and α=6.372(1), β=89.62(3)° and γ=101.57(3)°. The pyridine and phenyl rings are planar deflected by torsional angle Ψ=4.8(3)°. The crystal structure is stabilised by non-classical hydrogen interaction of the C-Hâ¯O type with Câ¯O distance 3.307(5) Ã
, Hâ¯O distance 2.481(3) Ã
and C-Hâ¯O angle equal to 147.8(3)°. These interactions in the crystal structure couple pairs of the molecules related by an inversion centre. FT-IR, Raman and NMR spectra of this compound have also been measured. The 6-31G(d,p) basis set with the B3LYP functional has been used to discuss the structure and dynamics of the compound studied.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
J. Michalski, E. Kucharska, M. Wandas, J. Hanuza, A. WaÅkowska, M. MÄ
czka, Z. Talik, S. Olejniczak, M.J. Potrzebowski,