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Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations
Aarhus Univ, Dept Chem, Langelandsgade 140, DK-8000 Aarhus C, Denmark..ORCID iD: 0000-0002-7010-2112
Aarhus Univ, Dept Chem, Langelandsgade 140, DK-8000 Aarhus C, Denmark..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1191-4954
Christian Albrechts Univ Kiel, Inst Phys Chem, Max Eyth Str 1, D-24118 Kiel, Germany..
2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 31, p. 17410-17422Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2019. Vol. 21, no 31, p. 17410-17422
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URN: urn:nbn:se:kth:diva-257433DOI: 10.1039/c9cp03039eISI: 000479245800047PubMedID: 31359017Scopus ID: 2-s2.0-85070671618OAI: oai:DiVA.org:kth-257433DiVA, id: diva2:1347798
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QC 20190902

Available from: 2019-09-02 Created: 2019-09-02 Last updated: 2019-09-02Bibliographically approved

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