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Quantum-chemical investigation of the structure and electronic absorption spectra of symmetric triphenylamine oligomers conjugated to vinylene, imine, azine, and ethynylene groups
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Bogdan Khmelnitsky National University, Ukraine .
2015 (English)In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 118, no 5, 703-710 p.Article in journal (Refereed) Published
Abstract [en]

Based on the density functional theory (DFT) and using the B3LYP and BMK hybrid exchange-correlation functionals, we have studied the structure and electronic-spectral properties of some triphenylamine oligomers that contain various π-electron spacers of end groups and that are of interest as electro- and photoactive materials. Good agreement between calculation results and experimental data on absorption spectra in the visible and UV ranges has been obtained. The nature of visible spectral bands has been elucidated based on interrelations with structural changes of oligomer molecules.

Place, publisher, year, edition, pages
2015. Vol. 118, no 5, 703-710 p.
Keyword [en]
Electromagnetic wave absorption, Hybrid materials, Oligomers, Quantum chemistry, Calculation results, Electronic absorption spectra, Hybrid exchange, Oligomer molecules, Photoactive materials, Quantum chemical investigation, Spectral properties, Triphenyl amines
National Category
Atom and Molecular Physics and Optics
URN: urn:nbn:se:kth:diva-170244DOI: 10.1134/S0030400X15040207ISI: 000355221600006ScopusID: 2-s2.0-84930221958OAI: diva2:831989

QC 20150630

Available from: 2015-06-30 Created: 2015-06-29 Last updated: 2015-08-17Bibliographically approved

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Minaev, Boris F.
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