20 April 2006 Perfluorination of tetracene: effects on the optical gap and electron-acceptor properties. An electrochemical, theoretical DFT, and Raman spectroscopic study
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Abstract
We report the synthesis and characterization of perfluorinated tetracene; a material with potential applications in organic electronics. The electrochemical behaviour of the compound is analyzed by differential pulse voltammetry, and compared with that of tetracene. The structure of perfluorotetracene is planar as observed for pentacene. We also report a comparative Raman spectroscopic study of tetracene and perfluorotetracene in relation to their π-conjugational properties. Density functional theory (DFT) calculations have been also performed, at the B3LYP/6-31G** level, to assess information regarding the topologies and energies of the frontier molecular orbitals (MOs) around the gap, and about the vibrational normal modes associated with the Raman features selectively enhanced by the π-conjugation.
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Rocío Ponce Ortiz, Reyes Malavé Osuna, Mari Carmen Ruiz Delgado, Juan Casado, Víctor Hernández, Juan Teodomiro López Navarrete, Youichi Sakamoto, Toshiyasu Suzuki, "Perfluorination of tetracene: effects on the optical gap and electron-acceptor properties. An electrochemical, theoretical DFT, and Raman spectroscopic study", Proc. SPIE 6192, Organic Optoelectronics and Photonics II, 61922V (20 April 2006); doi: 10.1117/12.662526; https://doi.org/10.1117/12.662526
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