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The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2018 (English)In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 124, no 1, p. 57-64Article in journal (Refereed) Published
Abstract [en]

We study the features of the electronic structure and the IR, UV, and visible spectra of a series of triphenylamines substituted with phenylethynyl groups. The analysis is performed at the level of the density functional theory (DFT) and its nonstationary version in comparison with the experimental data of IR and electron spectroscopy. It is shown that, in the excited state, there is a change in the alternation of single, double, and triple bonds in accordance with the character of bonding and antibonding in the lowest vacant molecular orbital. The gradual introduction of additional phenylethynyl groups does not cause frequency shifts in the IR spectra of the molecules under study, but significantly affects the intensity of the corresponding IR bands. A similar effect is also observed in the electronic-absorption spectra of these compounds. This can be used for optical tuning of triphenylamines as promising materials for organic light-emitting diodes and solar cells.

Place, publisher, year, edition, pages
Pleiades Publishing , 2018. Vol. 124, no 1, p. 57-64
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Other Chemistry Topics
Identifiers
URN: urn:nbn:se:kth:diva-225021DOI: 10.1134/S0030400X18010022ISI: 000427414700010Scopus ID: 2-s2.0-85043990423OAI: oai:DiVA.org:kth-225021DiVA, id: diva2:1193889
Funder
Carl Tryggers foundation , CTS 16: 536Swedish National Infrastructure for Computing (SNIC), 020/11-23
Note

QC 20180328

Available from: 2018-03-28 Created: 2018-03-28 Last updated: 2018-04-04Bibliographically approved

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Minaeva, Valentina A.Minaev, Boris F.

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