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First molecular electronic hyperpolarizability of series of π-conjugated oxazole dyes in solution: an experimental and theoretical study.

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.

SUBMITTER: Abegao LMG 

PROVIDER: S-EPMC9070536 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

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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 LMG   Fonseca Ruben D RD   Santos Francisco A FA   Rodrigues José J JJ   Kamada Kenji K   Mendonça Cleber R CR   Piguel Sandrine S   De Boni Leonardo L  

RSC advances 20190823 45

In this work, we report the experimental and theoretical first molecular electronic hyperpolarizability (<i>β</i> <sub>HRS</sub>) of eleven π-conjugated oxazoles compounds in toluene medium. The Hyper-Rayleigh Scattering (HRS) technique allowed the determination of the experimental dynamic <i>β</i> <sub>HRS</sub> 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  ...[more]

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