Comparative Study On The Vibrational Ir Spectra Of N-aryl Imidazoline-2- (thio) One Derivatives By Various Semi-empirical Methods

The vibrational IR spectra of several derivatives of imidazoline and their dipole moment have been calculated using the MNDO , AM1 and PM3 methods , using Jaguar software and the results are compared with those calculated from ab initio and density functional theory (DFT) calculation. The ability of the semi empirical methods to predict the vibrational frequencies has been probed.