Study on the 4-ethoxy-2-methyl-5-(4-morpholinyl)-3(2H)-pyridazinone using FT-IR, 1H and 13C NMR, UV-vis spectroscopy, and DFT/HSEH1PBE method

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In this work, the 4-ethoxy-2-methyl-5-(4-morpholinyl)-3(2H)-pyridazinone (or emarfazone, C11H17N3O3) compound, which has many biological functions, has been investigated using FT-IR, 1H and 13C NMR (in CDCl3 solvent), and UV-vis (in ethanol solvent) spectroscopic techniques. Furthermore, the optimized molecular structure, conformational analysis, vibrational frequencies and their assignments, 1H and 13C NMR chemical shift values (in gas phase and CHCl3 solvent), HOMO–LUMO, MEP (molecular electrostatic potential), NBO (natural bond orbital) analyses, and nonlinear optical (NLO) parameters of the title compound in the ground state have been explored by using DFT/HSEH1PBE method with the 6-311++G(d,p) basis set. The electronic absorption maximum wavelengths and oscillator strengths (in gas phase and ethanol solvent) were also obtained at TD-DFT/HSEH1PBE level. A comparison among the experimental and calculated results at the mentioned level indicates that the vibrational frequencies and maximum electronic absorption wavelengths are in good agreement with each other.