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<p>An organic non-linear optical (NLO) chalcone derivative of (2E)-1-(2,4-Dichlorophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one (CMSPP) were synthesized and single crystals were grown from slow evaporation solution growth technique. The crystal structure of the synthesized compound was confirmed exploiting Single crystal X-ray diffraction, powder XRD and FTIR spectroscopic analysis. The grown single crystals of CMSPP were subjected for thermal studies, micro hardness studies, dielectric measurement and Laser damage threshold analysis to determine the overall physico-chemical and optical stability of the synthesized material. The linear optical studies of UV–Vis–NIR analysis and Photoluminescence spectral analysis were put forward to evaluate the transparency region and fluorescence property of the CMSPP compound. Likewise, the non-linear optical studies of Kurtz Perry powder technique and Z-Scan technique were performed to compute the non-linear optical behaviour of the compound. The second harmonic generation efficiency of the CMSPP compound was observed to be ninefold that of the standard non-linear optical crystal of inorganic Potassium Dihydrogen Phosphate (KDP). Z-Scan analysis reflects the non-linear optical character of the title compound establishing its promising candidature as efficient optical limiters. Besides, Quantum chemistry computations were carried out on certain properties of CMSPP molecule, to measure the degree of coincidence with the experimentally determined quantities. Frontier Molecular Orbital (FMO) analysis and Molecular Electrostatic Potential (MESP) analysis were utilized for the computation of kinetic stability and reactivity of the compound. The electronic parameters of static dipole moment, linear polarizability and hyperpolarizability were exploited for predicting the occurrence of non-linear optical effect within the molecule of CMSPP. The first order hyperpolarizability (β) of the CMSPP molecule was found to be 2.6 times that of the prototypical molecule of urea. All the above discussions propose the prominent utilization of CMSPP material for frequency doubling, optical limiting and photonic applications in non-linear optics domain.</p>

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A chlorine substituted chalcone derivative for non-linear optical applications: combined experimental and theoretical study

  • 期刊论文

  • 发表日期：

    2025年5月18日

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  • Rakhi Sreedharan,
  • Sarath Ravi

摘要

An organic non-linear optical (NLO) chalcone derivative of (2E)-1-(2,4-Dichlorophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one (CMSPP) were synthesized and single crystals were grown from slow evaporation solution growth technique. The crystal structure of the synthesized compound was confirmed exploiting Single crystal X-ray diffraction, powder XRD and FTIR spectroscopic analysis. The grown single crystals of CMSPP were subjected for thermal studies, micro hardness studies, dielectric measurement and Laser damage threshold analysis to determine the overall physico-chemical and optical stability of the synthesized material. The linear optical studies of UV–Vis–NIR analysis and Photoluminescence spectral analysis were put forward to evaluate the transparency region and fluorescence property of the CMSPP compound. Likewise, the non-linear optical studies of Kurtz Perry powder technique and Z-Scan technique were performed to compute the non-linear optical behaviour of the compound. The second harmonic generation efficiency of the CMSPP compound was observed to be ninefold that of the standard non-linear optical crystal of inorganic Potassium Dihydrogen Phosphate (KDP). Z-Scan analysis reflects the non-linear optical character of the title compound establishing its promising candidature as efficient optical limiters. Besides, Quantum chemistry computations were carried out on certain properties of CMSPP molecule, to measure the degree of coincidence with the experimentally determined quantities. Frontier Molecular Orbital (FMO) analysis and Molecular Electrostatic Potential (MESP) analysis were utilized for the computation of kinetic stability and reactivity of the compound. The electronic parameters of static dipole moment, linear polarizability and hyperpolarizability were exploited for predicting the occurrence of non-linear optical effect within the molecule of CMSPP. The first order hyperpolarizability (β) of the CMSPP molecule was found to be 2.6 times that of the prototypical molecule of urea. All the above discussions propose the prominent utilization of CMSPP material for frequency doubling, optical limiting and photonic applications in non-linear optics domain.