Polarized Infrared and Raman Spectra and Ab-Initio Calculations of 2-(Methylthio)Benzothiazole

The infrared spectra of 2-(methylthio)benzothiazole have been measured from 4000 to 180 cm(-1) for liquid and polycrystalline samples, polarized spectra of oriented films have also been obtained. The Raman spectra of polycrystalline and liquid samples have been investigated. The structural parameters, energies and vibrational frequencies have been calculated from ab-initio RHF calculations using the 6-31G** basis set for various conformations. A detailed assignment of most of the observed bands has been proposed on the basis of the infrared dichroism, Raman polarization data and frequency calculations.