DFT and Raman/UV-Vis-NIR spectroscopic study of fused a-oligothiophenes with five and seven rings in neutral and doped states

Reyes Malavé Osuna; Rocío Ponce Ortiz; Mari Carmen Ruiz Delgado; Víctor Hernández; Juan Teodomiro López Navarrete; Xinnan Zhang; Adam J. Matzger

doi:10.1117/12.662435

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

Reyes Malavé Osuna, Rocío Ponce Ortiz, Mari Carmen Ruiz Delgado, Víctor Hernández, Juan Teodomiro López Navarrete, Xinnan Zhang, Adam J. Matzger

Author Affiliations +

Proceedings Volume 6192, Organic Optoelectronics and Photonics II; 61922S (2006) https://doi.org/10.1117/12.662435
Event: SPIE Photonics Europe, 2006, Strasbourg, France

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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