Spectral analysis of ethyl 6-(chloromethyl)-4-(3-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate- using DFT computations

G. Shakila; H. Saleem

Volume : VIII, Issue : III, March - 2018

Spectral analysis of ethyl 6-(chloromethyl)-4-(3-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate- using DFT computations

G. Shakila, H. Saleem

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 viational frequencies and intensity of the viational bands were investigated theoretically and interpreted compå with experimental values. The optimized bond parameters of ECM3CTC were compared with X–ray diffraction data of the molecule. The viational 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 ¹H and ¹³C 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 Schrödinger software suite, 2011.