1. Fourier transform IR spectra and structure of 2-substituted 1-nitro- and 1-bromo-1-nitroethenes
- Author
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Alla V. Chernova, Eleonora A. Ishmaeva, Ya. A. Vereshchagina, R. R. Shagidullin, Denis V. Chachkov, A. A. Gazizova, and V. M. Berestovitskaya
- Subjects
Chemistry ,Infrared spectroscopy ,General Chemistry ,Ftir spectra ,symbols.namesake ,Crystallography ,Fourier transform ,Computational chemistry ,symbols ,Nitro ,Molecule ,Density functional theory ,Conformational isomerism ,Vibrational spectra - Abstract
Molecular structure and vibrational spectra of 2-trichloromethyl(ethoxycarbonyl)-1-nitroethenes and 2-trichloromethyl(ethoxycarbonyl)-1-bromo-1-nitroethenes were calculated in terms of the density functional theory (B3LYP/6-31G*). The experimental FTIR spectra of these compounds in the range from 4000 to 400 cm−1 were interpreted in detail on the basis of the calculation data. 2-Substituted 1-nitro- and 1-bromo-1-nitroethenes were assigned the structure with trans orientation of the nitro and trichloromethyl (or ethoxycarbonyl) groups, and the ethoxycarbonyl derivatives were assumed to exist in equilibrium between s-cis and s-trans conformers.
- Published
- 2007