title: Conformation of azo-bridge in 3,3'-dinitro-2,2'-azobipyridine and its 4,4'(or 5,5' or 6,6')-dimethyl-derivatives: vibrational studies and DFT quantum chemical calculations.
abstract: Syntheses of 3,3'-dinitro-2,2'-azobipyridine and 4,4' (or 5,5' or 6,6')-dimethyl-3,3'-dinitro-2,2'-azobipyridine have been described. Molecular structures of these compounds have been determined and compared, to the basic compound, azobipyridine, reported by us earlier. The conformation of the azo-bond and other structural data are discussed in terms of substitution place of methyl chromophore. Fourier transform IR and Raman spectra of these compounds have been measured and analysed. The 6-311G (2d,2p) basis set with the B3LYP functional have been used to discuss the space conformation and dynamics of the studied compounds.
authors.affiliation: Department of Bioorganic Chemistry, Institute of Chemistry and Food Technology, Faculty of Engineering and Economics, Wrocław University of Economics, 118/120 Komandorska, 53-345 Wrocław, Poland. Electronic address: edyta.kucharska@ue.wroc.pl.
authors.forename: E
authors.initials: E
authors.lastname: Kucharska
authors.affiliation: Department of Bioorganic Chemistry, Institute of Chemistry and Food Technology, Faculty of Engineering and Economics, Wrocław University of Economics, 118/120 Komandorska, 53-345 Wrocław, Poland; Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław, Poland.
authors.forename: J
authors.initials: J
authors.lastname: Hanuza
authors.affiliation: Department of Bioorganic Chemistry, Institute of Chemistry and Food Technology, Faculty of Engineering and Economics, Wrocław University of Economics, 118/120 Komandorska, 53-345 Wrocław, Poland.
authors.forename: J
authors.initials: J
authors.lastname: Lorenc
mesh_terms: D001391:Azo Compounds / Q000737:chemistry*; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D001391:Azo Compounds
keywords: Azopyridines; IR and Raman spectra; Methyl and nitro groups; Quantum chemical calculations; Vibrational characteristics of the azo-bond