Synthesis of a new heterocyclic Schiff base ligand “(E)-5-benzoyl-4-phenyl-1-((pyridin-2-ylmethylene) amino) pyrimidin-2(1H)-one”: An experimental and computational modeling study

•A new heterocyclic Schiff base was synthesized and characterized using FT-IR, NMR(1H, 13C) and X-ray single crystal diffraction.•Structural parameters, vibrational assignments and chemical shifts were also determined using DFT methods.•Non-linear optical property (NLO), the frontier orbital energies (FMOs) and related molecular properties of the title molecule were investigated.

In this study, a new heterocyclic Schiff base has been synthesized and characterized using FT-IR, NMR (1H NMR, 13C NMR), UV–Vis, Mass spectroscopies and single-crystal X-ray diffraction method. The molecular geometry obtained from the X-ray structure determination was optimized using Density Functional Theory (DFT/B3LYP) method with the 6-31G+(d, p) basis set in ground state. From the optimized geometry of the title molecule, the geometric parameters (bond lengths, bond angles and torsion angles), vibrational wavenumbers and chemical shifts were computed. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs) and nonlinear optical (NLO) property of this molecule were determined using a DFT protocol at the B3LYP/6-31+G (d, p) level. For the purpose of the structural conformity of the title molecule, the theoretical results were compared with the experimental values. This comparison indicated that the theoretically calculated results are in agreement with the experimental data on the whole.

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