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CANADIAN JOURNAL OF PHYSICS, vol.96, no.9, pp.1042-1052, 2018 (SCI-Expanded)
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, H-1 and C-13 NMR (in CDCl3 solvent), and UV-vis (in ethanol solvent) spectroscopic techniques. Furthermore, the optimized molecular structure, conformational analysis, vibrational frequencies and their assignments, H-1 and C-13 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.