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

被引：6
|
作者：
Kucharska, E. [1 ]
Hanuza, J. [1 ,2 ]
Lorenc, J. [1 ]
机构：
[1] Wroclaw Univ Econ, Fac Engn & Econ, Inst Chem & Food Technol, Dept Bioorgan Chem, PL-53345 Wroclaw, Poland
[2] Polish Acad Sci, Inst Low Temp & Struct Res, PL-50422 Wroclaw, Poland
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 127卷
关键词：
Azopyridines; IR and Raman spectra; Vibrational characteristics of the azo-bond; Quantum chemical calculations; Methyl and nitro groups; GAUSSIAN-BASIS SETS; X-RAY-DIFFRACTION; CRYSTAL-STRUCTURE; RAMAN-SPECTRA; MOLECULAR CALCULATIONS; HYDRAZONE TAUTOMERISM; EXCITATION PROFILES; HYDROGEN-BONDS; SCHIFF-BASE; NMR;
D O I：
10.1016/j.saa.2014.02.050
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
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. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：370 / 380
页数：11
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