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20 April 2006 DFT and Raman/UV-Vis-NIR spectroscopic study of fused α-oligothiophenes with five and seven rings in neutral and doped states
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Abstract
We report the characterization of novel oligothienoacenes with five and seven fused thiophene rings; materials with potential applications in organic electronics. The compounds were investigated, both in their neutral and doped forms, by UV-Vis-NIR and FT-Raman spectroscopies. Density functional theory (DFT) calculations have been also performed to assess information regarding the minimum-energy molecular structure, atomic charges distribution, topologies and energies of the frontier molecular orbitals (MOs) around the gap, vibrational normal modes related to the main Raman features, and vertical one-electron excitations giving rise to the main optical absorptions.
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Reyes Malavé Osuna, Rocío Ponce Ortiz, Mari Carmen Ruiz Delgado, Víctor Hernández, Juan Teodomiro López Navarrete, Xinnan Zhang, and Adam J. Matzger "DFT and Raman/UV-Vis-NIR spectroscopic study of fused α-oligothiophenes with five and seven rings in neutral and doped states", Proc. SPIE 6192, Organic Optoelectronics and Photonics II, 61922S (20 April 2006); https://doi.org/10.1117/12.662435
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