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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Titre du document / Document title

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

Auteur(s) / Author(s)

MALAVE OSUNA Reyes⁽¹⁾ ; PONCE ORTIZ Rocio⁽¹⁾ ; RUIZ DELGADO Mari Carmen⁽¹⁾ ; HERNANDEZ Victor⁽¹⁾ ; TEODOMIRO LOPEZ NAVARRETE Juan⁽¹⁾ ; XINNAN ZHANG⁽²⁾ ; MATZGER Adam J.⁽²⁾ ;

Affiliation(s) du ou des auteurs / Author(s) Affiliation(s)

⁽¹⁾Department of Physical Chemistry, University of Málaga, 29071-Málaga, ESPAGNE
⁽²⁾Department of Chemistry and the Macromolecular Science and Engineering Program, University of Michigan, 930 North University, Ann Arbor, Michigan 48109-1055, ETATS-UNIS

Résumé / 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.

Revue / Journal Title

Proceedings of SPIE, the International Society for Optical Engineering ISSN 0277-786X CODEN PSISDG

Source / Source

Congrès
Organic optoelectronics and photonics II : ( 3-6 April, 2006, Strasbourg, France )
Organic optoelectronics and photonics. Conference N^o2 , FRANCE (2006)
2006 , vol. 6192, pp. 61922S.1-61922S.9[Note(s) : various pagings, ] (20 ref.) ISBN 0-8194-6248-9 ; Illustration : Illustration ;

Langue / Language

Anglais

Editeur / Publisher

Society of Photo-Optical Instrumentation Engineers, Bellingham, WA, ETATS-UNIS (1981) (Revue)
SPIE, Bellingham, Wash., ETATS-UNIS (2006) (Monographie)