Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations

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  • Diana Madsen
  • ,
  • Ove Christiansen
  • Patrick Norman, Royal Inst Technol, Royal Institute of Technology, Div Theoret Chem & Biol
  • ,
  • Carolin Koenig, Christian Albrechts Univ Kiel, University of Kiel, Inst Phys Chem

We report on accurate and efficient calculations of vibrationally resolved emission spectra for oligothiophenes from anharmonic vibrational configuration interaction wave-function calculations in reduced vibrational spaces. These reduced spaces are chosen based on the independent mode displaced harmonic oscillator model. Good agreement with experiment is obtained for all-trans oligothiophenes with two to five rings also when employing only a few active modes. Vibrational modes incorporating inter-ring carbon-carbon stretches and a ring breathing mode are found to be the main players in the vibrational progression for the emission from the first excited electronic state for all investigated oligothiophene derivatives. The presented framework is here illustrated for oligothiophenes, but we have made no underlying system-dependent assumptions and believe it to become a valuable tool for the rational design of fluorescence biomarkers.

OriginalsprogEngelsk
TidsskriftPhysical Chemistry Chemical Physics
Vol/bind21
Nummer31
Sider (fra-til)17410-17422
Antal sider13
ISSN1463-9076
DOI
StatusUdgivet - aug. 2019

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