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Vibronic absorption spectra of the angular fused bisindolo- and biscarbazoloanthracene blue fluorophores for OLED applications
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Tomsk State Univ, 36 Lenin Ave, Tomsk, Russia..ORCID iD: 0000-0002-0716-3385
Tomsk State Univ, 36 Lenin Ave, Tomsk, Russia..
Tomsk State Univ, 36 Lenin Ave, Tomsk, Russia..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
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2018 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 513, p. 105-111Article in journal (Refereed) Published
Abstract [en]

An in-depth analysis of the vibronic absorption spectra for the recently synthesized blue-fluorescent OLED emitters bis[(1,2)(5,6)]indoloanthracene and biscarbazolo[3,4-a:3',4'-h]anthracene has been carried out computationally at the density functional theory level within the Franck-Condon approximation. These molecules are characterized by extended and rich electronic absorption spectra with most absorption bands being of vibronic origin. The first excited singlet state of bis[(1,2)(5,6)]indoloanthracene compound demonstrates a clear observable double-peak vibronic progression for two different active modes in the absorption spectrum, while the S-2 state is vibronically inactive. In contrast, for the larger biscarbazolo[3,4-a:3',4'-h]anthracene compound the S-0 -> S-2 transition demonstrates well-resolved intense vibronic bands which overlap the less intense progressions of few modes in the S-0 -> S-1 transition. We have also found, that even the higher-lying and very intense S-0 -> S-4 and S-0 -> S-5 transitions for bis[(1,2)(5,6)]indoloanthracene and biscarbazolo[3,4-a:3',4'-h]anthracene, respectively, are characterized by clear vibronic progressions in excellent agreement with experimental spectra.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 513, p. 105-111
Keywords [en]
Franck-Condon approximation, OLED, Vibronic spectra, Biscarbazoloanthracene, Bisindoloanthracene
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:kth:diva-236013DOI: 10.1016/j.chemphys.2018.07.023ISI: 000444622300017Scopus ID: 2-s2.0-85050361821OAI: oai:DiVA.org:kth-236013DiVA, id: diva2:1255735
Note

QC 20181015

Available from: 2018-10-15 Created: 2018-10-15 Last updated: 2019-08-20Bibliographically approved

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Baryshnikov, Gleb V.Minaev, Boris F.Ågren, Hans
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