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Updated: Sep 24, 2025

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Published on: October 18, 2018
First molecular electronic hyperpolarizability of series of π-conjugated oxazole dyes in solution: an experimental
Luis M G Abegão1,2, Ruben D Fonseca3,4, Francisco A Santos1
1Departamento de Física, Universidade Federal de Sergipe São Cristovão SE 49100-000 Brazil.
Abstract:
In this work, we report the experimental and theoretical first molecular electronic hyperpolarizability (β HRS) of eleven π-conjugated oxazoles compounds in toluene medium. The Hyper-Rayleigh Scattering (HRS) technique allowed the determination of the experimental dynamic β HRS 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 β HRS values. Good accordance was found between the experimental and theoretical values, in particular for the CAM-B3LYP and M06-2X functionals.
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