Experimental and DFT investigation of 5-para-nitro benziliden-tiazolidin-2-tion-4-ona

The molecular vibrations of 5pNBTT were investigated by FTIR and FT-Raman spectroscopies. In parallel, quantum chemical calculations based on Density Functional Theory (DFT) are used to determine the geometrical, energetic and vibrational characteristics of the molecule. All the possible conformers and tautomers of 5pNBTT have been analyzed by theoretical methods and their relative stability is discussed. The vibrational IR and Raman spectra of the 5pNBTT molecule have been computed using DFT calculations and the experimental vibrational bands were assigned to the calculated normal modes. The molecular electrostatic potential of the molecule has been calculated and used for predicting site candidates of electrophilic attack. Overall, the very good correlation found between the experimental and theoretical vibrational data allows us to validate the structure and geometrical parameters of the molecule.