First molecular electronic hyperpolarizability of series of p-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 Renato; PIGUEL, Sandrine; DE BONI, Leonardo.
ABEGÃO, Luis M. G.; FONSECA, Ruben D.; SANTOS, Francisco A.; RODRIGUES, José J.; KAMADA, Kenji; MENDONÇA, Cleber Renato; PIGUEL, Sandrine; DE BONI, Leonardo.
 Abstract: In this work, we report the experimental and theoretical first molecular electronic hyperpolarizability (ßHRS) of eleven p-conjugated oxazoles compounds in toluene medium. The Hyper-Rayleigh Scattering (HRS) technique allowed the determination of the experimental dynamic ßHRS 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 ßHRS values. Good accordance was found between the experimental and theoretical values, in particular for the CAM-B3LYP and M06-2X functionals. | |
| RSC Advances |
| v. 9, n. 45, p. 26476-26482 - Ano: 2019 |
| Fator de Impacto: 3,049 |
| http://dx.doi.org/10.1039/c9ra05246a |  @article={002960192,author = {ABEGÃO, Luis M. G.; FONSECA, Ruben D.; SANTOS, Francisco A.; RODRIGUES, José J.; KAMADA, Kenji; MENDONÇA, Cleber Renato; PIGUEL, Sandrine; DE BONI, Leonardo.},title={First molecular electronic hyperpolarizability of series of p-conjugated oxazole dyes in solution: an experimental and theoretical study},journal={RSC Advances},note={v. 9, n. 45, p. 26476-26482},year={2019}} |