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

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

doi:10.1021/acs.jpcc.1c06712

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

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

Chemistry

University of Colorado Boulder
National Renewable Energy Laboratory
New York University
Czech Academy of Sciences
SUNY Buffalo
Charles University

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

Singlet fission (k_SF) and excimer formation (k_EXC) 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 k_SF 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.

Original language	English
Pages (from-to)	27058-27071
Number of pages	14
Journal	Journal of Physical Chemistry C
Volume	125
Issue number	49
DOIs	https://doi.org/10.1021/acs.jpcc.1c06712
State	Published - Dec 16 2021

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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.",

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doi = "10.1021/acs.jpcc.1c06712",

language = "English",

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TY - JOUR

T1 - Competing Singlet Fission and Excimer Formation in Solid Fluorinated 1,3-Diphenylisobenzofurans

AU - Buchanan, Eric A.

AU - Johnson, Justin C.

AU - Tan, Melissa

AU - Kaleta, Jiří

AU - Shtukenberg, Alexander G.

AU - Bateman, Gage

AU - Benedict, Jason B.

AU - Kobayashi, Shinjiro

AU - Wen, Jin

AU - Kahr, Bart

AU - Císařová, Ivana

AU - Michl, Josef

PY - 2021/12/16

Y1 - 2021/12/16

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85121213464

U2 - 10.1021/acs.jpcc.1c06712

DO - 10.1021/acs.jpcc.1c06712

M3 - Article

AN - SCOPUS:85121213464

SN - 1932-7447

VL - 125

SP - 27058

EP - 27071

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 49

ER -

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

Abstract

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