Details
| Original language | English |
|---|---|
| Pages (from-to) | 17410-17422 |
| Number of pages | 13 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 21 |
| Issue number | 31 |
| Publication status | Published - 30 Jul 2019 |
Abstract
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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Physical Chemistry Chemical Physics, Vol. 21, No. 31, 30.07.2019, p. 17410-17422.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations
AU - Madsen, Diana
AU - Christiansen, Ove
AU - Norman, Patrick
AU - König, Carolin
N1 - Funding information: D. M. thanks Graduate School of Science and Technology (GSST) of Aarhus University and Professor Hakon Lund og Lektor Hans Rasmussen og Hustrus Fond for funding. O. C. acknowledges support from the Lundbeck Foundation and the Danish Council for Independent Research through a Sapere Aude III grant (DFF – 4002-00015). P. N. acknowledges financial support from the Swedish Research Council (Grant No. 2018-4343). C. K. acknowledges financial support by a Marie Sk?odoswka-Curie International Fellowship ‘‘FreezeAlz’’ (No. 745906) from the European Commission.
PY - 2019/7/30
Y1 - 2019/7/30
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85070671618&partnerID=8YFLogxK
U2 - 10.1039/c9cp03039e
DO - 10.1039/c9cp03039e
M3 - Article
VL - 21
SP - 17410
EP - 17422
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 31
ER -