Dr.G. Shakila, Dr.H. Saleem
Jun 13, 2018
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Journal
Indian journal of applied research
Abstract
In this work, the FT-IR, FT-Raman spectra, the NMR and UV-Vis spectra of ethyl 6-(chloromethyl)-4-(3-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate ( ECM3CTC ) have been recorded and analyzed. All the theoretical parameters in this work have been calculated using DFT at B3LYP/6-311++G(d,p) level. The molecular structures, fundamental vibrational frequencies and intensity of the vibrational bands were investigated theoretically and interpreted comparing with experimental values. The optimized bond parameters of ECM3CTC were compared with X-ray diffraction data of the molecule. The vibrational wavenumber were assigned on the basis of total energy distribution (TED) determined using Veda4 program. Stability of the molecule arising from hyper conjugative interactions, UV transition and charge delocalization was analyzed using natural bond orbital (NBO) analysis. In addition, the 1 H and 13 C NMR chemical shifts values of ECM3CTC in the ground state were also calculated using Gauge independent atomic orbital (GIAO) method. The docking of the Molecule ECM3CTC was performed by using Glide module implemented in Maestro version 9.3.5 of Schrodinger software suite, 2011.