Quantum computational analysis of ethyl 6-(chloromethyl)-4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate using spectral methods

The spectral cum computational analysis of Ethyl 6-(chloromethyl)-4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (ECM4CTC) was carried out by using FT-IR, FT-Raman and UV-Vis spectroscopic techniques. The optimization of the structure was performed using DFT/B3LYP/6-311++G(d,p) level. The optimized structural parameters such as bond lengths and bond angles of ECM4CTC were compared with X XRD data of the molecule. The Nonlinear optical (NLO) property of the molecule was predicted using computation of first order hyperpolarizability value. Stability of the molecule arising from hyper conjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The chemical hardness and softness were calculated from the HOMO and LUMO values. MEP surface shows the electrophilic and nucleophilic attack region of the molecule. The Mulliken atomic charges in the molecule were also calculated using the same basis set Mulliken atomic charge (MAC) method.