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

Abstract

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 models need to be formulated.

Authors:
 [1];  [2];  [3];  [4];  [3];  [3];  [5];  [2]
  1. Univ. of Colorado, Boulder, CO (United States)
  2. Univ. of Colorado, Boulder, CO (United States); Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic)
  3. Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic)
  4. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
  5. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1508955
Report Number(s):
NREL/JA-5900-73051
Journal ID: ISSN 1948-7185
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 10; Journal Issue: 8; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; crystal structures; singlet fission; rate constants; photophysical properties

Citation Formats

Buchanan, Eric A., Kaleta, Jiří, Wen, Jin, Lapidus, Saul H., Císařová, Ivana, Havlas, Zdeněk, Johnson, Justin C., and Michl, Josef. Molecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans. United States: N. p., 2019. Web. doi:10.1021/acs.jpclett.8b03875.
Buchanan, Eric A., Kaleta, Jiří, Wen, Jin, Lapidus, Saul H., Císařová, Ivana, Havlas, Zdeněk, Johnson, Justin C., & Michl, Josef. Molecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans. United States. doi:10.1021/acs.jpclett.8b03875.
Buchanan, Eric A., Kaleta, Jiří, Wen, Jin, Lapidus, Saul H., Císařová, Ivana, Havlas, Zdeněk, Johnson, Justin C., and Michl, Josef. Mon . "Molecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans". United States. doi:10.1021/acs.jpclett.8b03875.
@article{osti_1508955,
title = {Molecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans},
author = {Buchanan, Eric A. and Kaleta, Jiří and Wen, Jin and Lapidus, Saul H. and Císařová, Ivana and Havlas, Zdeněk and Johnson, Justin C. and Michl, Josef},
abstractNote = {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 models need to be formulated.},
doi = {10.1021/acs.jpclett.8b03875},
journal = {Journal of Physical Chemistry Letters},
number = 8,
volume = 10,
place = {United States},
year = {2019},
month = {3}
}

Journal Article:
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This content will become publicly available on March 18, 2020
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