Theoretical study of electrostatic embedding and properties of a novel quinolinone-chalcone crystal and a comparative analysis with dihydroquinolinone analogs

Abstract

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 calcula- tions 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 (μ 5.95D) due to crystal packing effects. The calculated third-order nonlinear susceptibility at 532 nm was found to be χð3ÞKerr 162.52 × 10−22ðm=VÞ2, 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.