Experimental and theoretical approach on third-order optical nonlinearity of a highly efficient anthracene-based chalcone derivative for optical power limiting

•The proclivity of chalcone derivative with anthracene moiety as an adequate NLO material is assessed.•With the aid of density functional theory and z-scan technique, the third-order NLO properties of biphenyl-ANC chalcone is studied.•The self-focusing effect with intensity dependent refractive index and reverse saturable absorption behavior of the studied chalcone indicates the third-order nonlinearity.•The biphenyl-ANC chalcone can act as a promising candidate for optical limiting device applications. Herein the study reports a dual approach on theoretical and experimental studies of nonlinear optical properties of a novel chalcone derivative, (2E)-1-(Anthracen-9-yl)-3-(biphenyl-4-yl)prop-2-en-1-one [biphenyl-ANC]. The obtained experimental results have been supported by the theoretical calculations performed by density functional theory. The FT-IR, FT-Raman, and UV-visible absorption spectra were recorded and analyzed. The structural, electronic and charge transfer analyses were computed by B3LYP level of theory with 6–311++G(d,p) basis set. The second-order hyperpolarizability has been theoretically predicted using B3LYP and CAM-B3LYP hybrid functional. The third-order nonlinear optical properties, along with the optical limiting studies of biphenyl-ANC in polar and nonpolar solvents, were carried out by z-scan technique using Q-switched Nd:YAG laser with 5 ns pulses at 532 nm. The z-scan results reveal that the compound can act as a promising candidate for photonic and optoelectronic applications. [Display omitted]