https://doi.org/10.1140/epjp/s13360-025-06830-y
Regular Article
First-order molecular hyperpolarizability of xanthoangelol derivatives
1
Institute of Physics, Federal University of Goiás, 74690-900, Goiânia, GO, Brazil
2
Institute of Chemistry, Federal University of Goiás, 74690-900, Goiânia, GO, Brazil
3
Sensors, Instrumentation and Applied Photonics Research Group, Department of Physics, Federal University of Sergipe, 49100-000, São Cristóvão, SE, Brazil
a
luis.abegao@academico.ufs.br
Received:
23
May
2025
Accepted:
4
September
2025
Published online:
21
September
2025
This study explores the dynamic first-order molecular hyperpolarizability (
) of eight xanthoangelol (XAG) derivatives divided into two series. The first includes four XAG-based compounds previously synthesized and reported in the literature (XAG, XAG-B, XAG-I, and XAG-J), while the second comprises four novel, theoretically designed derivatives (XAG-C1, -C2, -P1, and -P2). These new structures enhanced π-conjugation along the prenyl (P) and chalcone (C) chains, improving the response. Quantum-chemical calculations (QCC) were performed at three key operational wavelengths, 1064 nm, 1310 nm, and 1550 nm, relevant to laser applications and optical communications. The values were computed under solvent conditions using five levels of theory (HF, B3LYP, CAM-B3LYP, M06-2X, and ωB97Xd) and 21 Pople-type basis sets, ranging from less robust (6-311G) to more advanced (6–311 + + G(2d,2p)). Computational cost was also evaluated to guide future modeling efforts. Compared to potassium dihydrogen phosphate (KDP), a standard reference in nonlinear optical (NLO) materials, all XAG derivatives exhibited significantly enhanced responses. XAG-C2 showed the highest value at 1064 nm, reaching approximately 154 × 10⁻30 cm4 statvolt⁻1—five times greater than XAG. This study highlights the potential of XAG derivatives as promising candidates for future organic photonic applications based on optical frequency conversion.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-025-06830-y.
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
