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Issue 45, 2019
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First molecular electronic hyperpolarizability of series of π-conjugated oxazole dyes in solution: an experimental and theoretical study

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Abstract

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.

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

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Publication details

The article was received on 09 Jul 2019, accepted on 14 Aug 2019 and first published on 23 Aug 2019


Article type: Paper
DOI: 10.1039/C9RA05246A
RSC Adv., 2019,9, 26476-26482
  • Open access: Creative Commons BY-NC license
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    First molecular electronic hyperpolarizability of series of π-conjugated oxazole dyes in solution: an experimental and theoretical study

    L. M. G. Abegão, R. D. Fonseca, F. A. Santos, J. J. Rodrigues, K. Kamada, C. R. Mendonça, S. Piguel and L. De Boni, RSC Adv., 2019, 9, 26476
    DOI: 10.1039/C9RA05246A

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