Preparation, DFT and optical nonlinear studies of a novel azo-(β)- diketone dye

•Azo-β-diketone dye is prepared via interaction of 4-aminoantipyrine with benzoylacetone.•We studied the nonlinear optical properties of azo compound.•The nonlinear refractive index of this sample is determined using diffraction ring patterns and Z-scan techniques.•Azo compound showed properties of an optical limiter. New azo compound containing an antipyrine moiety is prepared via interaction of 4-aminoantipyrine with benzoylacetone. The coupling reaction of diazonium salt with benzoylacetone is employed to prepare the azo compound. The FTIR, 1H NMR and mass spectroscopies are used for the characterization of the new azo compound. Density function theory DFT calculations are carried out to study the electronic structure and vibrational frequencies of the prepared azo compound. A linear correlation appeared between the Mulliken atomic charge of oxygen atoms and the values of calculated wavenumbers. The nonlinear optical NLO properties of the prepared compound solution are studied using 473 nm, continuous wave cw, single fundamental mode, low power laser beam via the diffraction ring patterns DRPs and the Z-scan techniques. The optical limiting OLg property of the compound solution is examined. The DRPs are simulated numerically using the Fresnel-Kirchhoff integral with reasonable accord compared to the experimental findings.