Theoretical Study of Electrostatic Embedding and Properties of a Novel Quinolinone-Chalcone Crystal and a Comparative...

In this work, we study the linear and nonlinear optical properties of a novel quinolinone-chalcone derivative, namely, 4(1H)-quinolinone-(E)-4-chlorobenzylidene-4-chlorophenyl-phenylsulfonyl with formula C₂₈H₁₉Cl₂NO₃S. Theoretical calculations of the electrical properties of the quinolinone-chalcone derivative crystal were performed at density functional theory DFT/CAM-B3LYP/6-311++G(d, p) level, both in the static and dynamic regimes. To simulate the crystalline environment, an electrostatic iterative charge embedding approach was employed, which revealed a redistribution of electronic density arising from crystalline polarization effects. This approach revealed a significant enhancement in the molecular dipole moment ( $\mu \approx 5.95D$ ) due to crystal packing effects. The calculated third-order nonlinear susceptibility at 532 nm was found to be ${\chi }_{Kerr}^{\left(3\right)}\approx 162.52\times {10}^{-22}{\left(m/V\right)}^2$ , with a highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 4.14 eV, indicating a good potential for optical switching applications. Future experimental validations via Z-scan and third-harmonic generation measurements are proposed to corroborate these theoretical predictions.