We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Theoretical simulation of TADF character of 3,9′-bicarbazole-modified 2,4,6-triphenyl-1,3,5-triazine.
- Authors
Zhao, Shuyuan; Lin, Zhengwen; Wang, Fang; Si, Zhenjun; Chen, Zhe
- Abstract
Context: Three donor (D)–acceptor (A)-type temperature-activated delayed fluorescent (TADF) molecules of 9-(2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-9H-3,9′-bicarbazole (o-TrzDCz), 9-(3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-9H-3,9′-bicarbazole (m-TrzDCz), and 9-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-9H-3,9′-bicarbazole (p-TrzDCz) were designed in this paper, and the photophysical properties, including the intersystem crossing rate, the reorganization energies (λ), and the intersystem crossing/reverse intersystem crossing (ISC/RISC) rate, were simulated to explore the effect of substitution sites on their TADF character. The values of the twist angle between the D and A moieties in ground state and the molecular root-mean-square deviation (RMSD) of the S1 and T1 states referenced to the S0 state indicate that o-TrzDCz possess bigger steric hindrance and stabler molecular configuration. The λ values of the ISC/RISC process should be 0.06/0.04 eV for o-TrzDCz, which are much smaller than those of m-TrzDCz (0.51/0.41 eV) and p-TrzDCz (1.93/1.06 eV). At the same time, o-TrzDCz possess the biggest kRISC (7.28 × 106 s−1) and kr (3.12 × 106 s−1) values and the smallest kp (0.10 s−1) value among the three titled molecules. These data indicate that o-TrzDCz should have more excellent TADF character than m-TrzDCz and p-TrzDCz. In a word, this research presents that adjusting the molecular linking manner should be a charming way to explore novel high-efficient TADF molecules. Methods: Quantum chemical calculations were performed at PBE0/6-31G* level by Gaussian 09 and ORCA 4.1.0 software packages, and reorganization energies and Huang-Rhys were performed by the DUSHIN program and MOMAP 2019B software package based on the Gaussian 09 output files, while the phosphorescence rates were performed at B3LYP/6-31G* level by Dalton 2021.
- Subjects
CARBAZOLE; DELAYED fluorescence; REORGANIZATION energy; MOLECULAR shapes; STANDARD deviations
- Publication
Journal of Molecular Modeling, 2024, Vol 30, Issue 6, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-024-05976-3