Quantum-chemical investigation of the structure and electronic absorption spectra of symmetric triphenylamine oligomers conjugated to vinylene, imine, azine, and ethynylene groups

Autor:	Mircea Grigoras, Evgeniy Stromylo, Boris F. Minaev, Gleb V. Baryshnikov
Rok vydání:	2015
Předmět:	Materials science Absorption spectroscopy Imine Conjugated system Photochemistry Triphenylamine Oligomer Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Azine chemistry.chemical_compound chemistry Molecule Density functional theory
Zdroj:	Optics and Spectroscopy. 118:703-710
ISSN:	1562-6911 0030-400X
DOI:	10.1134/s0030400x15040207
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ffd910d13be3057cbebb2e12b9d7b1b0 https://doi.org/10.1134/s0030400x15040207 Zobrazit plný text záznamu Plný text ve formátu PDF