FT-IR, FT-Raman, NMR spectra and DFT calculations on 4-chloro-N-methylaniline

In this work, the vibrational spectral analysis was carried out by using FT-IR and FT-Raman spectroscopy in the range 400-4000 and 50-3500 cm(-1) respectively, for the title molecule. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method using 6-311++G(d,p) basis set. The vibrational frequencies were calculated and scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The complete assignments of all the vibrational mode were performed on the basis of the total energy distributions (TED). C-13 and H-1 NMR chemical shifts results were given and are in agreement with the corresponding experimental values. The theoretically constructed FT-IR and FT-Raman spectra exactly coincides with experimental one. (C) 2010 Elsevier B.V. All rights reserved.