Synthesis and spectral properties of methyl-phenyl pyrazoloquinoxaline fluorescence emitters: experiment and DFT/TDDFT calculations
Authors:
- P. Gąsiorski,
- M. Matusiewicz,
- E. Gondek,
- T. Uchacz,
- K. Wojtasik,
- A. Danel,
- Ya. Shchur,
- A. V. Kityk
Abstract
Paper reports the synthesis and spectroscopic studies of two novel 1-Methyl-3-phenyl-1H-pyrazolo[3,4-b]quinoxaline (PQX) derivatives with 6-substituted methyl (MeMPPQX) or methoxy (MeOMPPQX) side groups. The optical absorption and fluorescence emission spectra are recorded in solvents of different polarity. Steady state and time-resolved spectroscopy provide photophysical characterization of MeMPPQX and MeOMPPQX dyes as materials for potential luminescence or electroluminescence applications. Measured optical absorption and fluorescence emission spectra are compared with quantum-chemical DFT/TDDFT calculations using long-range corrected xc-functionals, LRC-BLYP and CAM-B3LYP in combination with self-consistent reaction field model based on linear response (LR), state specific (SS) or corrected linear response (CLR) solvations. Performances of relevant theoretical models and approaches are compared. The reparameterized LRC-BLYP functional (ω = 0.231 Bohr−1) in combination with CLR solvation provides most accurate prediction of both excitation and emission energies. The MeMPPQX and MeOMPPQX dyes represent efficient fluorescence emitters in blue-green region of the visible spectra.
- Record ID
- CUT8e5d1d3730ad40b59f61538a8151190b
- Publication categories
- ;
- Author
- Journal series
- Optical Materials, ISSN 0925-3467, e-ISSN 1873-1252
- Issue year
- 2018
- Vol
- 75
- Pages
- 719-726
- Other elements of collation
- schem.; tab.; wykr.; Bibliografia (na s.) - 725-726; Bibliografia (liczba pozycji) - 51; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 75
- Keywords in English
- DFT/TDDFT calculations, fluorescence spectra, optical absorption spectra, pyrazoloquinoxaline derivatives
- DOI
- DOI:10.1016/j.optmat.2017.11.019 Opening in a new tab
- URL
- https://www.sciencedirect.com/science/article/pii/S0925346717307164 Opening in a new tab
- Language
- pol (pl) Polish
- Score (nominal)
- 35
- Additional fields
- Indeksowana w: Web of Science, Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUT8e5d1d3730ad40b59f61538a8151190b/
- URN
urn:pkr-prod:CUT8e5d1d3730ad40b59f61538a8151190b
* presented citation count is obtained through Internet information analysis, and it is close to the number calculated by the Publish or PerishOpening in a new tab system.