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Context <p>Chalcones are promising materials for nonlinear optical applications because of their distinctive electronic properties and D-π-A configuration. The π-conjugated system with electron-rich and electron-deficient regions promotes intramolecular charge transfer, which yields the higher-order nonlinear properties required for frequency conversion, frequency doubling, optical switching, and signal processing. In particular, furan-based chalcone derivatives have tunable electronic characteristics and enhanced NLO performance. Therefore, the present study investigated the structure–property relationships of five furan-based chalcones and their heterodimers using quantum-chemical methods.</p> Methods <p>Quantum chemical calculations were performed using density functional theory (DFT) as implemented in the Gaussian 09 W software package to evaluate the nonlinear optical properties of selected furan-based chalcones. The range-separated hybrid functionals ωB97XD and CAM-B3LYP, in combination with the 6–311 + + G(d,p) basis set, were employed to obtain reliable and accurate results. The dipole moments and polarizabilities corresponding to the vibrational harmonic modes of furan-based chalcones were estimated to identify the predominant modes responsible for NLO activity. Moreover, the dynamic and static NLO properties and nonlinear refractive behavior were studied at different wavelengths to identify the active NLO regions for self-focusing/defocusing effects. To gain a deeper understanding of the electronic properties of furan-based chalcones, time-dependent density functional theory (TD-DFT) calculations were performed at the ωB97XD/6–311 + + G(d,p) level of theory using Gaussian 09 W. Frontier molecular orbital (FMO) analysis was performed to understand the distribution of electron density in terms of the HOMO and LUMO energy gaps. In addition, heterodimers were generated using AutoDock Tools, and their NLO properties were evaluated at the ωB97XD/6–311 + + G(d,p) level of theory to assess dimerization-induced NLO effects.</p>

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Structure–property relationships of furan-based D-π-A chalcones for nonlinear optical applications

  • 期刊论文

  • 发表日期：

    2026年7月17日

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  • S. Sai Suruthi,
  • K. C. Lalithambika,
  • T. Karthick

摘要

Context

Chalcones are promising materials for nonlinear optical applications because of their distinctive electronic properties and D-π-A configuration. The π-conjugated system with electron-rich and electron-deficient regions promotes intramolecular charge transfer, which yields the higher-order nonlinear properties required for frequency conversion, frequency doubling, optical switching, and signal processing. In particular, furan-based chalcone derivatives have tunable electronic characteristics and enhanced NLO performance. Therefore, the present study investigated the structure–property relationships of five furan-based chalcones and their heterodimers using quantum-chemical methods.

Methods

Quantum chemical calculations were performed using density functional theory (DFT) as implemented in the Gaussian 09 W software package to evaluate the nonlinear optical properties of selected furan-based chalcones. The range-separated hybrid functionals ωB97XD and CAM-B3LYP, in combination with the 6–311 + + G(d,p) basis set, were employed to obtain reliable and accurate results. The dipole moments and polarizabilities corresponding to the vibrational harmonic modes of furan-based chalcones were estimated to identify the predominant modes responsible for NLO activity. Moreover, the dynamic and static NLO properties and nonlinear refractive behavior were studied at different wavelengths to identify the active NLO regions for self-focusing/defocusing effects. To gain a deeper understanding of the electronic properties of furan-based chalcones, time-dependent density functional theory (TD-DFT) calculations were performed at the ωB97XD/6–311 + + G(d,p) level of theory using Gaussian 09 W. Frontier molecular orbital (FMO) analysis was performed to understand the distribution of electron density in terms of the HOMO and LUMO energy gaps. In addition, heterodimers were generated using AutoDock Tools, and their NLO properties were evaluated at the ωB97XD/6–311 + + G(d,p) level of theory to assess dimerization-induced NLO effects.