FT-IR, FT-Raman, DFT structure, vibrational frequency analysis and Mulliken c harges of 2-chlorophenylisothiocyanate

The liquid phase FT-IR and FT-Raman spectra of 2-chlorophenylisothiocyanate (CPIC) have been recorded in the region 4000-400 cm -1 and 3500-100 cm -1 , respectively. The spectra have been interpreted with the aid of normal coordinate a nalysis following full structure optimization and force field calculation based on the density functional theory (DFT) method using 6-31G(d,p ) and 6-311G(d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies have been analyzed and compared with theoretically predicted vibrational frequencies. The geometries obtained from DFT method are found to be in good agreement with the experimental data. The Mulliken atomic charges have been computed using DFT calculations. The effects of Cl and NCS on the geometry of benzene and its normal modes of vibrations have also been studied