The dye of azo compound is prepared by coupling reaction of dizonium salt of sulfanilamide with benzoylacetone. The product is characterized by FTIR spectroscopy, Mass spectroscopy and H NMR spectroscopy. The geometries of the synthesized dye is optimized using B3LYP method and 6-31G (d,p) basis sets. Nonlinear optical properties are investigated theoretically by calculation of some quantum chemical descriptors using the DFT/B3LYP method with a 6-31G(d,p) basis set in comparison with urea as a standard. The UV-visible spectrum of synthesized azo dye are calculated using TD-DFT with B3LYP/6-31G(d,p) level. The nonlinear refractive index of the prepared dye is calculated via the diffraction ring patterns and Z-scan techniques using 473 nm visible, continuous wave laser light. The diffraction ring patterns are numerically simulated using the Fresnel-Kirchhoff theory with reasonable agreements. The property of optical limiting of the azo dye is tested.
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