@article{757586de72a946298cad18a265a2c5c4,
title = "Competing Singlet Fission and Excimer Formation in Solid Fluorinated 1,3-Diphenylisobenzofurans",
abstract = "Singlet fission (kSF) and excimer formation (kEXC) rate constants along with other photophysical properties of thin solid layers of 1,3-diphenylisobenzofuran and 11 of its fluorinated derivatives have been determined. The molecular properties of these compounds are similar, but their crystal packing varies widely. Most of them undergo singlet fission whereas excitation in others is trapped in excimers. The trend in rate constants kSF agrees qualitatively with results of calculations by a simplified version of the frontier orbital model for a molecular pair. The main shortcoming of the model is discussed.",
author = "Buchanan, {Eric A.} and Johnson, {Justin C.} and Melissa Tan and Ji{\v r}{\'i} Kaleta and Shtukenberg, {Alexander G.} and Gage Bateman and Benedict, {Jason B.} and Shinjiro Kobayashi and Jin Wen and Bart Kahr and Ivana C{\'i}sa{\v r}ov{\'a} and Josef Michl",
note = "Funding Information: Work in Boulder was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences, and Geosciences, under award number DE-SC0007004. Geometry optimizations utilized the RMACC Summit supercomputer, which is supported by the National Science Foundation (awards ACI-1532235 and ACI-1532236), the University of Colorado Boulder, and Colorado State University. The Summit supercomputer is a joint effort of the University of Colorado Boulder and Colorado State University. Work in Prague was supported by the Institute of Organic Chemistry and Biochemistry (RVO: 61388963) and by GA{\v C}R grant 19-22806S. Work in New York was supported by NSF DMR-1608374 and DMR-1420073 and work in Buffalo was supported by NSF DMR-2003932. NSF{\textquoteright}s ChemMatCARS Sector 15 is supported by the Divisions of Chemistry (CHE) and Materials Research (DMR), National Science Foundation, under grant number NSF/CHE- 1834750. Use of the Advanced Photon Source, an Office of Science User Facility operated by Dr. Wenqian Xu for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported under Contract No. DE-AC02-06CH11357. This work was authored in part by the National Renewable Energy Laboratory, operated by Alliance for Sustainable Energy, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC36-08GO28308. J.C.J. acknowledges support for solution and film fabrication and spectroscopic measurements from the Solar Photochemistry Program within the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences, and Geosciences. The views expressed in the article do not necessarily represent the views of the DOE or the U.S. Government. The U.S. Government and the publisher, by accepting the article for publication, acknowledge that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this work, or allow others to do so, for U.S. Government purposes. Publisher Copyright: {\textcopyright} 2021 American Chemical Society",
year = "2021",
month = dec,
day = "16",
doi = "10.1021/acs.jpcc.1c06712",
language = "English (US)",
volume = "125",
pages = "27058--27071",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "49",
}