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

## TL;DR

This paper uses theoretical calculations to study the optical properties of a new quinolinone-chalcone crystal and its potential for optical switching applications.

## Contribution

The study introduces a novel quinolinone-chalcone crystal and demonstrates its enhanced nonlinear optical properties through electrostatic embedding simulations.

## Key findings

- The crystal exhibits a significant molecular dipole moment of approximately 5.95D due to crystal packing effects.
- The third-order nonlinear susceptibility was calculated as χKerr(3) ≈ 162.52×10−22 (m/V)² at 532 nm.
- The highest occupied molecular orbital-lowest unoccupied molecular orbital gap is 4.14 eV, indicating potential for optical switching.

## 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 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 (μ≈5.95D) due to crystal packing effects. The calculated third‐order nonlinear susceptibility at 532 nm was found to be χKerr(3)≈162.52×10−22(m/V)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.

This graphical abstract highlights the molecular framework, electronic features, and nonlinear optical response of the quinolinone–chalcone crystal QCCP. The left panel displays the full molecular structure and the electrostatic environment introduced by iterative charge embedding, illustrating the crystal‐packing–induced dipole enhancement observed in the solid state. The central panel summarizes the key electronic mechanism, emphasizing the highest occupied molecular orbital‐lowest unoccupied molecular orbital intramolecular charge‐transfer pathway and the associated energy gap (ΔE = 4.14 eV), which underpin the material's optical activity. The right panel presents the principal result of this study: a pronounced third‐order nonlinear susceptibility, χ(3) ≈ 162.52×10−22 (m/V)² at 532 nm, positioning QCCP as a viable organic candidate for third‐order photonic applications. Collectively, the panels visualize the relationship between structural organization, electronic distribution, and nonlinear performance.© 2026 WILEY‐VCH GmbH