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Third-order nonlinear optical material 4-[(1 E )-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 4-methylbenzene-1-sulfonate (DMPMS) is crystallized by slow solvent evaporation technique. The crystal has inversion symmetry and belongs to monoclinic system with    $${P2}_{1}/c$$  P 2 1 / c space group. The C–H⋯O/C–H⋯π intermolecular interactions will be large complementarity for molecular density/crystal packing. A comprehensive investigation for absorbance and emission properties has been performed. Thermal stability is up to 258 °C without any weight loss and calculated value of laser damage threshold is ≈ 12 GW/cm 2 . The DMPMS shows low dielectric constant value, about 4.42 at 1 MHz and electronic polarizability values in the order of    $${10}^{-23}$$  10 - 23 cm 3 . Furthermore, theoretical calculation has been performed using B3LYP and M06-2X functional. The static first-order hyperpolarizability parameter is 55 (B3LYP) and 34 (M06-2X) times that of urea. The total contribution of second-order hyperpolarizability is − 37.9    $$\times {10}^{-40 }\mathrm{esu}$$  × 10 - 40 esu (in B3LYP functional) and − 25.77    $$\times {10}^{-40 }\mathrm{esu}$$  × 10 - 40 esu (in M06-2X functional), respectively. Here, two-photon absorption mechanism is responsible for nonlinear absorption and co-efficient is found to be    $$28.3 \times {10}^{-12}$$  28.3 × 10 - 12 m/W. In optical limiting study, limiting threshold is found to be 65 µJ. The real and imaginary third-order nonlinear optical susceptibility is of the order    $${10}^{-12} \mathrm{esu}$$  10 - 12 esu .

journal of materials science. materials in electronics

A third-order nonlinear optical single crystal of 3,4-dimethoxy-substituted chalcone derivative with high laser damage threshold value: a potential material for optical power limiting