Fourier Transform IR Spectra and Structure of 2-Substituted 1-Nitro- and 1-Bromo-1-nitroethenes

摘要

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 trichloromefhyl (or ethoxycar-bonyl) groups,and the ethoxycarbonyl derivatives were assumed to exist in equilibrium between s-cis and s-trans conformers.