Theoretical Study of Electrostatic Embedding and Properties of a Novel Quinolinone‐Chalcone Crystal and a Comparative Analysis with Dihydroquinolinone Analogs

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 C 28 H 19 Cl 2 NO 3 S. 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 () due to crystal packing effects. The calculated third‐order nonlinear susceptibility at 532 nm was found to be , 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.