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In the present investigation, then novel compound ethyl 4-(3-(2,3-dihydrobenzofuran5carboxamido)phenyl-1,2,3,4-tetrahydro-6-methyl-2-oxopyrimidine-5-carboxylate(DFOC) were synthesized .The synthesized compound have been characterized by using UV-visible, FT-IR, FT-Raman,1H-NMR and 13CNMR spectral studies. The harmonic vibrational frequencies, optimized molecular geometry have been carried out with the help of B3LYP density functional theory method. The stability of the molecule was analyzed by means natural bond orbital analysis and delocalized p-p* interactions. Moreover, the frontier molecular orbital analysis, molecular electrostatic potential surface and thermodynamic properties of DFOC were investigated using DFT calculations. keywords: DFOC, NBO, NLO HOMO-LUMO and DFT.

oriental journal of chemistry/oriental journal of chemistry

Spectral Characterization and Vibrational Assignments of Ethyl 4-(3-(2,3-Dihydrobenzofuran-5-Carboxamido)Phenyl) -6-Methyl-2-Oxo-1,2,3,4-Tetrahydropyrimidine-5- Carboxylate by Ab Initio Density Functional Method