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This article is cited in 1 scientific paper (total in 1 paper)
Spectroscopy of condensed matter
The electronic structure and spectra of triphenylamines functionalized by phenylethynyl groups
G. V. Baryshnikova, V. A. Minaevaa, B. F. Minaeva, M. Grigorasb a Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, 10691 Stockholm, Sweden
b "Petru Poni" Institute of Macromolecular Chemistry, Electroactive Polymers Department, 700487 Iasi, Romania
Abstract:
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.
Received: 15.06.2017
Citation:
G. V. Baryshnikov, V. A. Minaeva, B. F. Minaev, M. Grigoras, “The electronic structure and spectra of triphenylamines functionalized by phenylethynyl groups”, Optics and Spectroscopy, 124:1 (2018), 60–67; Optics and Spectroscopy, 124:1 (2018), 57–64
Linking options:
https://www.mathnet.ru/eng/os1092 https://www.mathnet.ru/eng/os/v124/i1/p60
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