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Proceedings Paper

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

Paper Details

Date Published: 20 April 2006
PDF: 9 pages
Proc. SPIE 6192, Organic Optoelectronics and Photonics II, 61922S (20 April 2006); doi: 10.1117/12.662435
Show Author Affiliations
Reyes Malavé Osuna, Univ. of Málaga (Spain)
Rocío Ponce Ortiz, Univ. of Málaga (Spain)
Mari Carmen Ruiz Delgado, Univ. of Málaga (Spain)
Víctor Hernández, Univ. of Málaga (Spain)
Juan Teodomiro López Navarrete, Univ. of Málaga (Spain)
Xinnan Zhang, Univ. of Michigan (United States)
Adam J. Matzger, Univ. of Michigan (United States)

Published in SPIE Proceedings Vol. 6192:
Organic Optoelectronics and Photonics II
Paul L. Heremans; Michele Muccini; Eric A. Meulenkamp, Editor(s)

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