Photophysics and Photochemistry of Trifluoromethylfullerene Fluorophores
Between isomers of C70(CF3)8 and C70(CF3)10 only one CF3 group is in a different location. This change in position results in 200 and 14-fold increases in the quantum yield. These isomers have very similar size and location of the remaining pi system; the remaining pi system had previously been hypothesized to be the determining factor for fluorescence quantum yields of C60 derivatives (1,3). Instead we propose that fluorescence quantum yields are more related to the oscillator strength and ΔS1−T1 energy gaps. These values can be predicted using time-dependent density functional theory calculations, which provides a method to target the most fluorescent fullerene derivatives.
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