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New organic compound of (Z) -N'- (2, 4-dinitrobenzylidene) -2- (quinolin-8-yloxy) acetohydrazide (DBQA) was synthesized for the first time and its structural characterization was performed by single crystal X-ray diffraction method. The compound crystallizes in the triclinic system with space group P-1. The spectroscopic characterization was also performed by the applying of FT-IR, UV–Vis, ¹H and ¹³C NMR spectroscopies. In order to support experimental results, density functional theory (DFT) calculations have been performed using B3LYP functionnal with 6–311++G(d, p) basis set. All of the obtained theoretical results are in a perfect agreement with the experimental ones. Furthermore, nonlinear optical (NLO) behavior of DBQA has been investigated by determining of electric dipole moment (μ), polarizability (α) and hyperpolarizability (β) using the same basis set. Finally, the molecular electrostatic potential …