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- W4386475886 abstract "Density Functional Theory with hyper-Rayleigh scattering is used to investigate the non-linear optical response of newly synthesized thiosemicarbazone molecules. The systems present low refractive indices, and PDOS analyses indicate that the substituents chlorine and bromine induce a batchromism in the UV–Vis spectra and significantly improve (ca. 69%) the estimate of the first hyperpolarizability (βHRS) to values fifty times higher than those reported for urea (β=0.34×10−30 esu). Moreover, intramolecular charge transfer processes and evident octupolar contributions (ΦJ=3≈70%) account for the NLO behavior. The results suggest potential uses in optoelectronics and photonics." @default.
- W4386475886 created "2023-09-07" @default.
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- W4386475886 date "2023-11-01" @default.
- W4386475886 modified "2023-10-06" @default.
- W4386475886 title "Assessing the dipolar-octupolar NLO behavior of substituted thiosemicarbazone assemblies" @default.
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- W4386475886 doi "https://doi.org/10.1016/j.cplett.2023.140807" @default.
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