Singlet fission is a photophysical process that promises to allow solar cells to exceed the Shockley-Queisser limit of 1/3 on single-junction theoretical efficiency.  Finding suitable materials requires the optimization of a chromopore, of its packing in the solid, and of the collection of electrons and holes formed at an interface.  The fluorine substituent is ideal for exploration of a wide range of molecular packings while keeping the chromophore minimally perturbed.  We have prepared a dozen 1,3-diphenylisobenzofurans  fluorinated in different patterns, determined their X-ray structures, measured their singlet fission efficiency, and compared the results with those of quantum chemical computations.

Fluorination for control of molecular packing: Singlet fission in 1,3-diphenylisobenzofurans

2019 Spring National Meeting

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