Insights into the optical properties of triarylboranes with strongly electron-accepting bis(fluoromesityl)boryl groups: when theory meets experiment
Please always quote using this URN: urn:nbn:de:bvb:20-opus-205600
- The photophysical properties (absorption, fluorescence and phosphorescence) of a series of triarylboranes of the form 4-D-C\(_6\)H\(_4\)-B(Ar)\(_2\) (D=\(^t\)Bu or NPh\(_2\); Ar=mesityl (Mes) or 2,4,6-tris(trifluoromethylphenyl (Fmes)) were analyzed theoretically using state-of-the-art DFT and TD-DFT methods. Simulated emission spectra and computed decay rate constants are in very good agreement with the experimental data. Unrestricted electronic computations including vibronic contributions explain the unusual optical behavior ofThe photophysical properties (absorption, fluorescence and phosphorescence) of a series of triarylboranes of the form 4-D-C\(_6\)H\(_4\)-B(Ar)\(_2\) (D=\(^t\)Bu or NPh\(_2\); Ar=mesityl (Mes) or 2,4,6-tris(trifluoromethylphenyl (Fmes)) were analyzed theoretically using state-of-the-art DFT and TD-DFT methods. Simulated emission spectra and computed decay rate constants are in very good agreement with the experimental data. Unrestricted electronic computations including vibronic contributions explain the unusual optical behavior of 4-\(^t\)Bu-C\(_6\)H\(_4\)-B(Fmes)\(_2\) 2, which shows both fluorescence and phosphorescence at nearly identical energies (at 77 K in a frozen glass). Analysis of the main normal modes responsible for the phosphorescence vibrational fine structure indicates that the bulky tert-butyl group tethered to the phenyl ring is strongly involved. Interestingly, in THF solvent, the computed energies of the singlet and triplet excited states are very similar for compound 2 only, which may explain why 2 shows phosphorescence in contrast to the other members of the series.…
Author: | Houmam Belaidi, Florian Rauch, Zuolun Zhang, Camille Latouche, Abdou Boucekkine, Todd B. Marder, Jean-Francois Halet |
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URN: | urn:nbn:de:bvb:20-opus-205600 |
Document Type: | Journal article |
Faculties: | Fakultät für Chemie und Pharmazie / Institut für Anorganische Chemie |
Language: | English |
Parent Title (English): | ChemPhotoChem |
Year of Completion: | 2019 |
Volume: | 4 |
Issue: | 3 |
Pagenumber: | 173-180 |
Source: | ChemPhotoChem 2020, 4, 173-180. doi: 10.1002/cptc.201900256 |
DOI: | https://doi.org/10.1002/cptc.201900256 |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 546 Anorganische Chemie |
Tag: | 3-coordinate organoboron compounds; activated delayes flourescence; boron; density functional calculations; donor; high efficiency; light-emitting-diodes; luminescence; molecular structures; phosphorescence; phosphorescene spectra; photophysics; pi-conjugation; single photon; trivalent boron |
Release Date: | 2020/12/08 |
Licence (German): | CC BY: Creative-Commons-Lizenz: Namensnennung 4.0 International |