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 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 ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:mrow><mml:mi>μ</mml:mi> <mml:mo>≈</mml:mo> <mml:mn>5.95</mml:mn> <mml:mi>D</mml:mi></mml:mrow> <mml:annotation>$\mu \approx 5.95~ D$</mml:annotation></mml:semantics> </mml:math> ) due to crystal packing effects. The calculated third-order nonlinear susceptibility at 532 nm was found to be <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics> <mml:mrow><mml:msubsup><mml:mi>χ</mml:mi> <mml:mrow><mml:mi>K</mml:mi> <mml:mi>e</mml:mi> <mml:mi>r</mml:mi> <mml:mi>r</mml:mi></mml:mrow> <mml:mrow><mml:mo>(</mml:mo> <mml:mn>3</mml:mn> <mml:mo>)</mml:mo></mml:mrow> </mml:msubsup> <mml:mo>≈</mml:mo> <mml:mn>162.52</mml:mn> <mml:mo>×</mml:mo> <mml:msup><mml:mn>10</mml:mn> <mml:mrow><mml:mo>-</mml:mo> <mml:mn>22</mml:mn></mml:mrow> </mml:msup> <mml:msup><mml:mrow><mml:mo>(</mml:mo> <mml:mi>m</mml:mi> <mml:mrow><mml:mo>/</mml:mo></mml:mrow> <mml:mi>V</mml:mi> <mml:mo>)</mml:mo></mml:mrow> <mml:mrow><mml:mn>2</mml:mn></mml:mrow> </mml:msup> </mml:mrow> <mml:annotation>$\chi _{Kerr}^{(3)}\approx 162.52\times 10^{-22}~ (m/V)^{2}$</mml:annotation></mml:semantics> </mml:math> , 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.