Synthesis, crystal structure, photophysical properties and theoretical studies of a novel bis(phenylisoxazolyl) benzene derivative.

dc.contributor.authorBrito, Ana Carolina Ferreira de
dc.contributor.authorCorrea, Rodrigo de Souza
dc.contributor.authorPinto, Antonio A.
dc.contributor.authorMatos, Matheus Josué de Souza
dc.contributor.authorTaylor, Jason Guy
dc.contributor.authorCazati, Thiago
dc.date.accessioned2018-10-15T15:50:02Z
dc.date.available2018-10-15T15:50:02Z
dc.date.issued2018
dc.description.abstractIsoxazoles 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).pt_BR
dc.identifier.citationBRITO, 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. 2018pt_BR
dc.identifier.issn00222860
dc.identifier.urihttp://www.repositorio.ufop.br/handle/123456789/10365
dc.identifier.uri2https://www.sciencedirect.com/science/article/pii/S0022286018302862#!pt_BR
dc.language.isoen_USpt_BR
dc.rightsrestritopt_BR
dc.subjectIsoxazolept_BR
dc.subjectOrganic photovoltaic devicept_BR
dc.titleSynthesis, crystal structure, photophysical properties and theoretical studies of a novel bis(phenylisoxazolyl) benzene derivative.pt_BR
dc.typeArtigo publicado em periodicopt_BR
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