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Substituent-sensitive fluorescence of sequentially N-alkylated tetrabenzotetraaza[8]circulenes
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-0716-3385
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2017 (English)In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 41, no 15, p. 7621-7625Article in journal (Refereed) Published
Abstract [en]

We explore the use of substituent-sensitive balance between fluorescence and non-radiative decay as a tool for optical tuning of promising materials for organic light emitting diode applications. A series of N-butylated tetrabenzotetraaza[8]circulenes is studied computationally in order to explain the gradual decrease of fluorescence intensity with the increase of the substituent number. The inter-system crossing probability is found to increase upon the gradual substitution of the circulene macrocycle as a result of the decrease of the S-1-T-1 energy gap due to the deformation of the tetrabenzotetraaza[8] circulenes and therefore the distortion of the pi-conjugation within the macrocycles. In contrast, the S-1-T-1 spin-orbit coupling matrix elements are quite insensitive to the number of outer substituents. As a result, the fluorescence-responsible pi pi(star) transition becomes less intense and the fluorescence rate constant decreases.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2017. Vol. 41, no 15, p. 7621-7625
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-211733DOI: 10.1039/c7nj01599bISI: 000406192800080Scopus ID: 2-s2.0-85026304939OAI: oai:DiVA.org:kth-211733DiVA, id: diva2:1133660
Note

QC 20170816

Available from: 2017-08-16 Created: 2017-08-16 Last updated: 2017-08-16Bibliographically approved

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Baryshnikov, Gleb V.Ågren, Hans

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