Please use this identifier to cite or link to this item: http://www.repositorio.ufop.br/handle/123456789/10365
Title: Synthesis, crystal structure, photophysical properties and theoretical studies of a novel bis(phenylisoxazolyl) benzene derivative.
Authors: Brito, Ana Carolina Ferreira de
Correa, Rodrigo de Souza
Pinto, Antonio A.
Matos, Matheus Josué de Souza
Taylor, Jason Guy
Cazati, Thiago
Keywords: Isoxazole
Organic photovoltaic device
Issue Date: 2018
Citation: BRITO, A. C. F. de et al. Synthesis, crystal structure, photophysical properties and theoretical studies of a novel bis(phenylisoxazolyl) benzene derivative. Journal of Molecular Structure, v. 1163, p. 197-204, jul. 2018. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0022286018302862>. Acesso em: 05 abr. 2018
Abstract: Isoxazoles have well established biological activities but, have been underexplored as synthetic intermediates for applications in materials science. The aims of this work are to synthesis a novel isoxazole and analyze its structural and photophysical properties for application in electronic organic materials. The novel bis (phenylisoxazolyl) benzene compound was synthesized in four steps and characterized by NMR, high resolution mass spectrometry, differential thermal analysis, infrared spectroscopy, cyclic voltammetry, ultraviolet–visible spectroscopy, fluorescence spectroscopy, DFT and TDDFT calculations. The molecule presented optical absorption in the ultraviolet region (from 290 nm to 330 nm), with maximum absorption length centered at 306 nm. The molar extinction coefficients (ε), fluorescence emission spectra and quantum efficiencies in chloroform and dimethylformamide solution were determined. Cyclic voltammetry analysis was carried out for estimating the HOMO energy level and these properties make it desirable material for photovoltaic device applications. Finally, the excited-state properties of present compound were calculated by time-dependent density functional theory (TDDFT).
URI: http://www.repositorio.ufop.br/handle/123456789/10365
metadata.dc.identifier.uri2: https://www.sciencedirect.com/science/article/pii/S0022286018302862#!
ISSN: 00222860
Appears in Collections:DEQUI - Artigos publicados em periódicos

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