Molecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans

Justin Johnson, Eric Buchanan, Jiri Kaleta, Jin Wen, Saul Lapidus, Ivana Cisarova, Zdenek Havlas, Josef Michl

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27 Scopus Citations


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.

Original languageAmerican English
Pages (from-to)1947-1953
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number8
StatePublished - 18 Apr 2019

Bibliographical note

Publisher Copyright:
Copyright © 2019 American Chemical Society.

NREL Publication Number

  • NREL/JA-5900-73051


  • crystal structures
  • photophysical properties
  • rate constants
  • singlet fission
  • solar-photochemistry


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