Competing Singlet Fission and Excimer Formation in Solid Fluorinated 1,3-Diphenylisobenzofurans

Buchanan, Eric A.; Johnson, Justin C.; Tan, Melissa; Kaleta, Jiří; Shtukenberg, Alexander G.; Bateman, Gage; Benedict, Jason B.; Kobayashi, Shinjiro; Wen, Jin; Kahr, Bart; Císařová, Ivana; Michl, Josef

doi:10.1021/acs.jpcc.1c06712

Title: Competing Singlet Fission and Excimer Formation in Solid Fluorinated 1,3-Diphenylisobenzofurans

Journal Article · Tue Dec 07 00:00:00 EST 2021 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c06712· OSTI ID:1854333

^[1];

^[2]; Tan, Melissa ^[3]; Kaleta, Jiří ^[4]; Shtukenberg, Alexander G. ^[3]; Bateman, Gage ^[5];

^[5]; Kobayashi, Shinjiro ^[6]; Wen, Jin ^[6];

^[3]; Císařová, Ivana ^[7];

^[4]

Univ. of Colorado, Boulder, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
New York Univ., NY (United States)
Univ. of Colorado, Boulder, CO (United States); Czech Academy of Sciences (Czech Republic)
Univ. at Buffalo, NY (United States)
Czech Academy of Sciences (Czech Republic
Charles Univ. (Czech Republic)

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.

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Research Organization:: Univ. of Colorado, Boulder, CO (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0007004; AC36-08GO28308

OSTI ID:: 1854333

Alternate ID(s):: OSTI ID: 1839383

Report Number(s):: NREL/JA-5900-80924; 19-22806; DMR-1420073; DMR-1608374; DMR-2003932; RVO: 61388963

Journal Information:: Journal of Physical Chemistry. C, Vol. 125, Issue 49; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Competing Singlet Fission and Excimer Formation in Solid Fluorinated 1,3-Diphenylisobenzofurans

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