TY  - JOUR
A1  - Belaidi, Houmam
A1  - Rauch, Florian
A1  - Zhang, Zuolun
A1  - Latouche, Camille
A1  - Boucekkine, Abdou
A1  - Marder, Todd B.
A1  - Halet, Jean-Francois
T1  - Insights into the optical properties of triarylboranes with strongly electron-accepting bis(fluoromesityl)boryl groups: when theory meets experiment
JF  - ChemPhotoChem
N2  - 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 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.
KW  - boron
KW  - density functional calculations
KW  - luminescence
KW  - phosphorescence
KW  - photophysics
KW  - activated delayes flourescence
KW  - 3-coordinate organoboron compounds
KW  - light-emitting-diodes
KW  - phosphorescene spectra
KW  - molecular structures
KW  - high efficiency
KW  - pi-conjugation
KW  - trivalent boron
KW  - single photon
KW  - donor
Y1  - 2019
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-205600
VL  - 4
IS  - 3
ER  -