Crystal structures, singlet fission (SF) rate constants, and other photophysical properties are reported for three fluorinated derivatives of 1,3-diphenylisobenzofuran and compared with those of the two crystal forms of the parent. The results place constraints on the notion that the effects of molecular packing on SF rates could be studied separately from effects of chromophore structural changes by examining groups of chromophores related by weakly perturbing substitution if their crystal structures are different. The results further provide experimental evidence that dimer-based models of SF are not sufficiently general and that trimer- and possibly even higher oligomer-based or many-body models need to be formulated.

Advanced Photon Source Argonne National Laboratory 9700 South Cass Avenue Building 433 D002 Argonne Illinois 60439 United States

Department of Chemistry University of Colorado Boulder Colorado 80309 United States

Department of Inorganic Chemistry Faculty of Science Charles University Hlavova 2030 12840 Prague Czech Republic

Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Flemingovo nám 2 16610 Prague 6 Czech Republic

National Renewable Energy Laboratory Golden Colorado 80401 United States

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