Vibrational Spectra Of 5,7-Dichloro-8-Hydroxyquinaldine By Density Theory(Dft) And Ab Initio Hartree-Fock (Hf) Calculations

The Fourier transform infrared spectra of 5,7-dichloro-8-hydroxyquinaldine (5,7-DCIHQM) are recorded in solid phase. The vibrational frequencies at infrared intensities of 5,7-DCIHQM in ground state have been calculated by using ab initio Hartree-Fock (HF) and density functional theory DFT(B3LYP and B3PW91) methods with 6-31G(d) basis set level. On the basis of the comparison between calculated and experimental results and the comparison with related molecule, assignments of fundamental vibrational modes are examined. Comparison of observed fundamental vibrational frequencies of (5,7-DCIHQM) and calculated results by DFT(B3LYP and B3PW91) and HF approach for molecular vibrational problems.