Abstract
Restricted Hartree–Fock and density function calculations (B3LYP), using 6-311++G(d,p), have been used to investigate the far infrared spectra of aromatic urethanes, synthesized on the basis of 2,4-and 2,6-toluene diisocyanate (2,4-TDI, 2,6-TDI), and the spectrum of ethylphenylurethane. It is shown, that the region of frequencies of 100–200 cm −1 is associated primarily with torsional vibrations of methyl groups. For almost all studied urethanes, the bands are observed in the region 385–340 cm −1, which is associated with in plane deformations of angles C C N C, C O C and C N C of the urethane groups according to the calculations. The bands, observed at 300–320 and 260–280 cm −1, are assigned to in plane and out of plane deformations of the urethane skeleton, which are mixed with vibrations of methyl group connected to the benzene ring.
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