6533b831fe1ef96bd1298617
RESEARCH PRODUCT
Tuning of the electronic and photophysical properties of ladder-type quaterphenyl by selective methylene-bridge fluorination
Stefan HechtBenedikt DänekampJohannes GierschnerBjörn KobinSantanu BhattacharyyaBegoña Milián-medinaBegoña Milián-medinasubject
Intermolecular forceGeneral Physics and Astronomychemistry.chemical_element02 engineering and technologyMethylene bridge010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesFluorescenceSpectral line0104 chemical scienceschemistry.chemical_compoundCrystallographychemistryComputational chemistryAtomic electron transitionFluorineMolecular orbitalPhysical and Theoretical Chemistry0210 nano-technologyQuantumdescription
The photophysics (spectral positions, band shapes, fluorescence quantum yields and lifetimes) of a series of fluorinated ladder type quaterphenyls L4P and L4P-Fn (n = 2, 4, 6) depend strongly on the degree and position of fluorine, despite the fact that substitution is not performed in the rings but only in methylene-bridges. This is driven by subtle differences in the molecular orbitals (MOs) participating in the electronic transitions, and in the vibronic pattern of the S0 and S1 electronic states as revealed by (TD)DFT calculations. Solid state spectra for n = 0, 2, 4 are similar to those of solution due to small intermolecular interactions as revealed by combined X-ray and (TD)DFT analysis.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-06-07 |