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

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 C 28 H19 Cl2NO3 S. Theoretical calcula-tions of the electrical properties of the quinolinone-chalcone derivative crystal were performed at density functional theoryDFT/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 arisingfrom 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 beχð3ÞKerr # 162.52 × 10 − 22ðm=V Þ2 , 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-harmonicgeneration measurements are proposed to corroborate these theoretical predictions