Abstract
The synthesis, far infrared spectra, temperature-dependent mid-infrared spectra in the carbonyl and NH stretching regions and the Fourier transform Raman spectra are reported for polycrystalline samples of three small diurethanes, 1,3-phenyl di(carbamic acid methyl ester),2,6-toluene di(carbamic acid methyl ester) and 2,4-toluene di(carbamic acid methyl ester). An ab initio geometry optimization is reported for methyl N-phenyl carbamate using STO-3G and 3-21G basis sets, and for the three small diurethanes by molecular mechanics methods using the Dreiding I force field. The results suggest that, in isotropic surroundings, only a very small number of the 256 possible conformers of the urethane groups in the three small diurethanes contribute appreciably to the structure.
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