Abstract

C. Adaikalaraj¹, S. Manivarman¹ and S. Subash chandra bose^2,3

DOI : http://dx.doi.org/10.13005/ojc/330216

In the present investigation, then novel compound ethyl 4-(3-(2,3-dihydrobenzofuran-5carboxamido)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 C¹³NMR spectral studies. The harmonic vibrational frequencies, optimized molecular geometry have been carried out with the help of B₃LYP density functional theory (DFT) method. The stability of the molecule was analyzed by means natural bond orbital analysis and delocalized π-π* interactions. Moreover, the frontier molecular orbital analysis, molecular electrostatic potential surface and several thermodynamic properties of DFOC were investigated using DFT calculations.

DFOC; NBO; NLO HOMO-LUMO and DFT

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