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Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Bogdan Khmelnitsky Cherkasy National University, Ukraine.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2017 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 23, no 2, 55Article in journal (Refereed) Published
Abstract [en]

A series of three star-shaped compounds containing both donor (carbazole) and acceptor (2,4,6-triphenyl-1,3,5-triazine) moieties linked through various linking bridges was studied theoretically at the linear response TD-DFT level of theory to describe their absorption and fluorescence spectra. The concept of a localized charge-transfer excited state has been applied successfully to explain the observed strong solvatochromic effect in the emission spectra of the studied molecules, which can be utilized for the fabrication of color tunable solution-processable OLEDs. The concept is in particularly applicable to donor–acceptor species with a C3 symmetry point group where the static dipole moment changes dramatically upon electronic excitation. An important peculiarity of the studied molecules is that they are characterized by non-zero values of the HOMO and LUMO orbitals in the same common part of molecular space that provides a large electric dipole transition moment for both light absorption and emission. [Figure not available: see fulltext.]

Place, publisher, year, edition, pages
Springer-Verlag New York, 2017. Vol. 23, no 2, 55
Keyword [en]
Dipole moment, OLEDs, Solvatochromic effect, Star-shaped compounds, TDDFT
National Category
Biochemistry and Molecular Biology
Identifiers
URN: urn:nbn:se:kth:diva-208149DOI: 10.1007/s00894-017-3234-yISI: 000394169600022PubMedID: 28161782ScopusID: 2-s2.0-85011706184OAI: oai:DiVA.org:kth-208149DiVA: diva2:1104358
Funder
Swedish National Infrastructure for Computing (SNIC), SNIC 020/11-23
Note

QC 20170601

Available from: 2017-06-01 Created: 2017-06-01 Last updated: 2017-06-01Bibliographically approved

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