LAUSR

Abstract Novel organic molecule ethyl-4-(3-(benzo[d]1,3di-oxole-5-carboxamido)phenyl)1,2,3,4-tetrahydro-6-methyl-2-oxopyrimidine-5-carboxylate (BCOP) was synthesized by Biginelli condensation reaction method. The elemental analysis of synthesized compound has carried out by 1 H-NMR and 13 C-NMR rotational spectra. The vibrational (FT-IR, FT-Raman) spectra were investigated in the visible range (4000-400 and 3500-50 cm −1 ) and the electronic excitation in BCOP was studied by UV–Visible (200–800 nm) spectrum. In addition to that to support the observed results and explore the insights of BCOP, the density functional theory (DFT) calculation was performed on rotational, vibrational and transitional states of BCOP. The results obtained by experiments and computations on BCOP were compared and the consequences were discussed in detail. The NLO property was measured in terms of first hyperpolarizability (β 0 ), the first hyperpolarizability of BCOP is twenty one times greater than reference molecule (urea). Besides that the intra-molecular charge transfers between the natural bonding orbitals (NBO) were estimated using NBO analysis. Molecular electrostatic potentials (MEP) and atomic charge density calculations have been performed on BCOP molecule.