Vibrational spectroscopy of structural defects in oligothiophenes

Ersin Yurtsever, Serdal Kirmizialtin

Research output: Contribution to journalArticlepeer-review


Vibrational spectra of oligothiophenes with structural defects are calculated within the density-functional-theory methodology. The effects of the defective αβ linkages on the infrared (IR) and Raman spectra are characterized from calculations of all isomers up to the hexamer. The signatures of αβ linked monomers can be found in IR spectra from broken symmetry arguments which result in absorptions localized in the defective region. The positions of the absorption peaks in the Raman spectra seem to be unaffected by the presence of such defects; however, strong reductions in the intensities are observed because of the shortening of the conjugation length.

Original languageEnglish (US)
Pages (from-to)2725-2729
Number of pages5
JournalMolecular Physics
Issue number17
StatePublished - Sep 10 2003

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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