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Structural influence of donor–π–acceptor architecture on nonlinear optical response in chalcone derivatives: insights from Z-scan technique and DFT calculations.

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Title: Structural influence of donor–π–acceptor architecture on nonlinear optical response in chalcone derivatives: insights from Z-scan technique and DFT calculations.
Authors: Mazlan, Marsya Nadhirah1 (AUTHOR), Jamaludin, Siti Hajar Wahida1 (AUTHOR), Khadzait, Nur Dini Ayuni1 (AUTHOR), Rosli, Nur Iman Nabilah1 (AUTHOR), Zamri, Nur Shazlin1 (AUTHOR), Kadir, Aini Syuhaini Abdul1 (AUTHOR), Zainuri, Dian Alwani1 (AUTHOR) dianalwani@usm.my, Razak, Ibrahim Abdul1 (AUTHOR) arazaki@usm.my
Source: Journal of Materials Science: Materials in Electronics. May2026, Vol. 37 Issue 14, p1-22. 22p.
Subjects: Nonlinear optical techniques, Chalcone, Condensation reactions, Density functional theory, Ultraviolet-visible spectroscopy, Molecular structure, X-ray diffraction
Abstract: This study reports the synthesis, characterization, and nonlinear optical (NLO) properties of three chalcone derivatives: (E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one (C1), (E)-1-(4-(1H-imidazol-1-yl)phenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one (C2), and (E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-morpholinophenyl)prop-2-en-1-one (C3), synthesized via Claisen–Schmidt condensation. Among the synthesized compounds, only C3 successfully formed suitable single crystals and was therefore subjected to single-crystal X-ray diffraction (SCXRD) analysis to elucidate its molecular and crystal structure. Functional group verification for all compounds was carried out using Fourier-transform infrared (FTIR) spectroscopy. The optical properties were investigated using UV–visible (UV–Vis) absorption spectroscopy and the optical bandgaps were estimated from Tauc plots. The absorption maxima of C1, C2 and C3 were observed at 420 nm, 431 nm and 399 nm, corresponding to bandgap energies of 2.45 eV, 2.39 eV and 2.46 eV, respectively. The nonlinear optical parameters, namely the nonlinear absorption coefficient (β) and nonlinear refractive index (n2), were determined using open- and closed-aperture Z-scan techniques. The calculated third-order nonlinear optical susceptibility (χ3) values demonstrate that all three chalcone derivatives exhibit notable nonlinear optical responses, indicating their potential relevance for nonlinear optical applications. [ABSTRACT FROM AUTHOR]
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Abstract:This study reports the synthesis, characterization, and nonlinear optical (NLO) properties of three chalcone derivatives: (E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one (C1), (E)-1-(4-(1H-imidazol-1-yl)phenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one (C2), and (E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-morpholinophenyl)prop-2-en-1-one (C3), synthesized via Claisen–Schmidt condensation. Among the synthesized compounds, only C3 successfully formed suitable single crystals and was therefore subjected to single-crystal X-ray diffraction (SCXRD) analysis to elucidate its molecular and crystal structure. Functional group verification for all compounds was carried out using Fourier-transform infrared (FTIR) spectroscopy. The optical properties were investigated using UV–visible (UV–Vis) absorption spectroscopy and the optical bandgaps were estimated from Tauc plots. The absorption maxima of C1, C2 and C3 were observed at 420 nm, 431 nm and 399 nm, corresponding to bandgap energies of 2.45 eV, 2.39 eV and 2.46 eV, respectively. The nonlinear optical parameters, namely the nonlinear absorption coefficient (β) and nonlinear refractive index (n2), were determined using open- and closed-aperture Z-scan techniques. The calculated third-order nonlinear optical susceptibility (χ3) values demonstrate that all three chalcone derivatives exhibit notable nonlinear optical responses, indicating their potential relevance for nonlinear optical applications. [ABSTRACT FROM AUTHOR]
ISSN:09574522
DOI:10.1007/s10854-026-17450-2