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First molecular electronic hyperpolarizability of series of π-conjugated oxazole dyes in solution: an experimental and theoretical study
- Abegão, Luis M. G., Fonseca, Ruben D., Santos, Francisco A., Rodrigues, José J., Kamada, Kenji, Mendonça, Cleber R., Piguel, Sandrine, De Boni, Leonardo
- RSC advances 2019 v.9 no.45 pp. 26476-26482
- density functional theory, dyes, oxazoles, prediction, toluene
- In this work, we report the experimental and theoretical first molecular electronic hyperpolarizability (βHRS) of eleven π-conjugated oxazoles compounds in toluene medium. The Hyper-Rayleigh Scattering (HRS) technique allowed the determination of the experimental dynamic βHRS values, by exciting the compounds with a picosecond pulse trains from a Q-switched and mode-locked Nd:YAG laser tuned at 1064 nm. Theoretical predictions based on time-dependent density functional theory level using the Gaussian 09 program package were performed with three different functionals (B3LYP, CAM-B3LYP, and M06-2X), to calculate both static and dynamic theoretical βHRS values. Good accordance was found between the experimental and theoretical values, in particular for the CAM-B3LYP and M06-2X functionals.