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.
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Original Russian Text © A.A. Gazizova, R.R. Shagidullin, A.V. Chernova, Ya.A. Vereshchagina, D.V. Chachkov, E.A. Ishmaeva, V.M. Berestoitskaya, 2007, published in Zhurnal Obshchei Khimii, 2007, Vol. 77, No. 12, pp. 1985–1996.
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Gazizova, A.A., Shagidullin, R.R., Chernova, A.V. et al. Fourier transform IR spectra and structure of 2-substituted 1-nitro- and 1-bromo-1-nitroethenes. Russ J Gen Chem 77, 2130–2139 (2007). https://doi.org/10.1134/S1070363207120109
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DOI: https://doi.org/10.1134/S1070363207120109