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Belaidi, H., Rauch, F., Zhang, Z., Latouche, C., Boucekkine, A., Marder, T. B. & Halet, J.-F. (2020) Insights into the Optical Properties of Triarylboranes with Strongly Electron-Accepting Bis(fluoromesityl)boryl Groups: when Theory Meets Experiment. Chemphotochem, 4 173–180. 
Added by: Richard Baschera (2020-01-10 16:18:13)   Last edited by: Richard Baschera (2020-04-24 08:28:35)
Type de référence: Article
DOI: 10.1002/cptc.201900256
Numéro d'identification (ISBN etc.): 2367-0932
Clé BibTeX: Belaidi2020
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Mots-clés: 3-coordinate organoboron compounds, activated delayed fluorescence, boron, Density functional calculations, donor, high-efficiency, light-emitting-diodes, Luminescence, molecular-structures, Phosphorescence, phosphorescence spectra, photophysics, pi-conjugation, single-photon, trivalent boron
Créateurs: Belaidi, Boucekkine, Halet, Latouche, Marder, Rauch, Zhang
Collection: Chemphotochem
Consultations : 1/480
Indice de consultation : 6%
Indice de popularité : 1.5%
The photophysical properties (absorption, fluorescence and phosphorescence) of a series of triarylboranes of the form 4-D-C6H4-B(Ar)(2) (D=Bu-t or NPh2; 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-Bu-t-C6H4-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.
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