Abstract

Chalcone-based molecules: experimental and theoretical studies on the two-photon absorption and molecular first hyperpolarizability.
ABEGÃO, Luis M. G.; SANTOS, Francisco A.; FONSECA, Ruben D.; BARREIROS, André L. B. S.; BARREIROS, Marizeth L.; ALVES, Péricles B.; COSTA, Emmanoel V.; SOUZA, Gabriella B.; ALENCAR, Márcio A. R. C.; MENDONÇA, Cleber Renato; KAMADA, Kenji; DE BONI, Leonardo; RODRIGUES JUNIOR, José Joatan.
Abstract: Five chalcone-based molecules denominated by C-3 ((E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one), C-4 ((E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-one), C-5 ((E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one), C-6 ((E)-3-(naphthalen-1-yl)-1-phenylprop-2-en-1-one) and C-7 ((E)-1-(4-methoxyphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one) were synthesized by Claisen-Schmidt reaction in solution of NaOH in water/ethanol 2:1. The aldehydes used were benzaldehyde, anisaldehyde, and ß-naphthaldehyde, while the used ketones were acetophenone, p-methoxyacetophenone, and 3,4-methylenedioxyacetophenone. Z-scan and hyper-Rayleigh scattering techniques were used to study the nonlinear optical properties of these compounds in dichloromethane medium. By using Z-scan technique with femtosecond pulses, two-photon absorption cross-sections (sTPA) were determined, while the first molecular electronic hyperpolarizabilities (ßHRS) were evaluated by the hyper-Rayleigh scattering technique, with picosecond pulses. From the recorded two-photon absorption spectra, it was identified that compound C-7 presented the highest sTPA, regarding the HOMO-LUMO transition, with a value of 40 GM, while C-6 achieved the lowest value for the same transition with 13 GM. Concerning the values of the first molecular hyperpolarizability, compound C-4 presented the highest value, 38 × 10 -30 cm4 statvolt-1, while C-3 presented the lowest ßHRS value of about 16 × 10 -30 cm4 statvolt-1. Time-dependent density functional theory calculations were used to simulate the one- and two-photon absorption spectra, as well to predict the theoretical value of ßHRS in dichloromethane and vacuum medium.
Spectrochimica Acta A
v. 227, p. 117772-1-117772-10 - Ano: 2020
Fator de Impacto: 2,931
    @article={002982031,author = {ABEGÃO, Luis M. G.; SANTOS, Francisco A.; FONSECA, Ruben D.; BARREIROS, André L. B. S.; BARREIROS, Marizeth L.; ALVES, Péricles B.; COSTA, Emmanoel V.; SOUZA, Gabriella B.; ALENCAR, Márcio A. R. C.; MENDONÇA, Cleber Renato; KAMADA, Kenji; DE BONI, Leonardo; RODRIGUES JUNIOR, José Joatan.},title={Chalcone-based molecules: experimental and theoretical studies on the two-photon absorption and molecular first hyperpolarizability},journal={Spectrochimica Acta A},note={v. 227, p. 117772-1-117772-10},year={2020}}

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