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Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. Bogdan Khmelnitsky Natl Univ.ORCID-id: 0000-0002-0716-3385
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. Tomsk State Univ; Tomsk Polytech Univ.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
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2016 (Engelska)Ingår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, nr 40, s. 28040-28051Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

In the present work, we studied the synergetic effect of benzoannelation and NH/O-substitution for enhancing the absorption intensity in a series of novel designed benzoannelated aza- and oxa[8]circulenes. Semi-empirical estimations of the fluorescence rate constants allowed us to determine the most promising fluorophores among all the possible benzoannelated aza-, oxa- and mixed azaoza[8]circulenes. Among them, para-dibenzoannelated [8]circulenes demonstrated the most intense light absorption and emission due to the prevailing role of the linear acene chromophore. Calculated phi(fl) values are in complete agreement with experimental data for a number of already synthesized circulenes. Thus, we believe that the most promising circulenes designed in this study can demonstrate an intensive fluorescence in the case of their successful synthesis, which in turn could be extremely useful for the fabrication of future blue OLEDs. Special attention is devoted to the aromaticity features and peculiarities of the absorption spectra for the two highly-symmetrical (D-4h ground state symmetry) pi-isoelectronic species as well as the so-called tetrabenzotetraaza[8]circulene and tetrabenzotetraoxa[8]circulene molecules. Both of them are characterized by rich electronic spectra, which can be assigned only by taking into account the vibronic coarse structure of the first electronic absorption band; the 0-1 and 0-2 transitions were found to be active in the absorption spectrum in complete agreement with experimental data obtained for both energy and intensity. The corresponding promotive vibrational modes have been determined and their vibronic activity estimated using the Franck-Condon approximation.

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ROYAL SOC CHEMISTRY , 2016. Vol. 18, nr 40, s. 28040-28051
Nationell ämneskategori
Biokemi och molekylärbiologi
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URN: urn:nbn:se:kth:diva-196386DOI: 10.1039/c6cp03060bISI: 000385180600038PubMedID: 27711404Scopus ID: 2-s2.0-84991660782OAI: oai:DiVA.org:kth-196386DiVA, id: diva2:1050426
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QC 20161124

Tillgänglig från: 2016-11-29 Skapad: 2016-11-14 Senast uppdaterad: 2017-11-29Bibliografiskt granskad

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Baryshnikov, Gleb V.Valiev, Rashid R.Minaeva, Valentina A.Ågren, Hans

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Baryshnikov, Gleb V.Valiev, Rashid R.Karaush, Nataliya N.Minaeva, Valentina A.Ågren, Hans
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