IR AND RAMAN-SPECTRA, FORCE-FIELDS, BARRIER HEIGHTS AND THERMODYNAMICFUNCTIONS FOR ISOMERIC TRIFLUOROMETHYL ANILINES

Raman spectra (50-4000 cm(-1)) together with depolarization ratio meas urements and IR spectra (180-4000 cm(-1)) of isomeric trifluromethylan ilines were recorded. Vibrational assignments for the observed wavenum ber were made assuming C-3 symmetry for all the molecules. Using the t hus assigned fundamentals and assumed structural parameters, general v alence force fields were determined. Consistent assignments for the in ternal modes of the CF3 and NH2 groups are proposed and the substituen t-sensitive phenyl-ring modes are discussed. Barriers to internal rota tions for the CF3 and NH2 tops were determined using the single top th eory. The thermodynamic functions were also computed.