The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups

• Published in: Optics and spectroscopy Vol. 124; no. 1; pp. 57 - 64
• Main Authors: Baryshnikov, G. V., Minaeva, V. A., Minaev, B. F., Grigoras, M.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-01-2018; Springer Nature B.V
• Subjects: ABSORPTION SPECTRA; Chemical bonds; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Condensed-Matter Spectroscopy; DENSITY FUNCTIONAL METHOD; Density functional theory; Diodes; ELECTRON SPECTROSCOPY; ELECTRONIC STRUCTURE; EXCITED STATES; INFRARED SPECTRA; Infrared spectroscopy; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; Lasers; LIGHT EMITTING DIODES; MOLECULAR ORBITAL METHOD; Molecular orbitals; Optical Devices; Optics; Organic light emitting diodes; Photonics; Photovoltaic cells; Physics; Physics and Astronomy; SIMULATION; SOLAR CELLS; Spectrum analysis; ULTRAVIOLET SPECTRA; VISIBLE SPECTRA
• ISSN: 0030-400X; 1562-6911; 1562-6911
• DOI: 10.1134/S0030400X18010022

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.