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2011

Quantum chemical and experimental studies on anti-viral drug Lamivudine (3TC)

Author:G.R.Ramkumaar, S.Srinivasan, T.J.Bhoopathy and S.Gunasekaran

Abstract:
The Fourier transform Raman (FT-Raman) and Fourier transform infrared (FTIR) spectra for Lamivudine in the solid phase have been recorded in the region 4000â€“100 and 4000â€“400 cm -1 , respectively, compared with the harmonic vibrational frequencies calculated using density functional theory (DFT) (B3LYP) and Restricted Hartee Fock (RHF) method by employing 6-31G (d,p) basis set with appropriate scale factors. Optimised geometries of the molecule have been interpreted and compared with the reported experimental values. The experimental geometrical parameters show satisfactory agreement with the theoretical prediction from DFT. The scaled vibrational frequencies seem to coincide with the experimentally observed values with acceptable deviations. The theoretical spectrograms (IR and Raman) have been constructed and compared with the experimental FTIR and FT-Raman spectra. The UV spectrum was measured in methanol. In order to gain some insight into the recorded spectrum, the quantum mechanical calculations were performed for Lamivudine using TD DFT with B3LYP/6-31G(d,p) basis set. The optimized molecular geometry, bond orders, harmonic vibrational wavenumbers of Lamivudine were calculated by Restricted Hartree Fock and Density functional B3LYP method with the 6-31G(d,p) basis set using Gaussian 03W program.