Hole-vibronic coupling in oligothiophenes: Impact of backbone torsional flexibility on relaxation energies

Demetrio A. Da Silva Filho, Veaceslav Coropceanu, Denis Fichou, Nadine E. Gruhn, Tonja G. Bill, Johannes Gierschner, Jéróme Cornil, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.

Original languageEnglish (US)
Pages (from-to)1435-1452
Number of pages18
JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume365
Issue number1855
DOIs
StatePublished - Jun 15 2007

Keywords

  • Gas-phase ultraviolet photoelectron spectroscopy
  • Reorganization energy
  • Vibronic coupling

ASJC Scopus subject areas

  • Mathematics(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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