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

Buchanan, Eric A.; Kaleta, Jiří; Wen, Jin; Lapidus, Saul H.; Císařová, Ivana; Havlas, Zdeněk; Johnson, Justin C.; Michl, Josef

doi:10.1021/acs.jpclett.8b03875

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

Journal Article · Mon Mar 18 00:00:00 EDT 2019 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.8b03875· OSTI ID:1508955

Buchanan, Eric A. ^[1]; Kaleta, Jiří ^[2]; Wen, Jin ^[3]; Lapidus, Saul H. ^[4]; Císařová, Ivana ^[3]; Havlas, Zdeněk ^[3]; Johnson, Justin C. ^[5]; Michl, Josef ^[2]

Univ. of Colorado, Boulder, CO (United States)
Univ. of Colorado, Boulder, CO (United States); Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic)
Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic)
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
National Renewable Energy Lab. (NREL), Golden, CO (United States)

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.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC36-08GO28308; SC0007004; AC02-06CH11357

OSTI ID:: 1508955

Alternate ID(s):: OSTI ID: 1530193; OSTI ID: 1688396

Report Number(s):: NREL/JA-5900-73051

Journal Information:: Journal of Physical Chemistry Letters, Vol. 10, Issue 8; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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Cited By (2)

Substituent effects on energetics and crystal morphology modulate singlet fission in 9,10-bis(phenylethynyl)anthracenes Bae, Youn Jue; Christensen, Joseph A.; Kang, Gyeongwon The Journal of Chemical Physics, Vol. 151, Issue 4 https://doi.org/10.1063/1.5110411	journal	July 2019
Structure and photophysics of indigoids for singlet fission: Cibalackrot Ryerson, Joseph L.; Zaykov, Alexandr; Aguilar Suarez, Luis E. The Journal of Chemical Physics, Vol. 151, Issue 18 https://doi.org/10.1063/1.5121863	journal	November 2019

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