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

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 or many-body models need to be formulated.

Authors:

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)

Publication Date:: Mon Mar 18 00:00:00 EDT 2019

Research Org.:: 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 Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1508955

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

Report Number(s):: NREL/JA-5900-73051
Journal ID: ISSN 1948-7185

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

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.

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                    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.  https://doi.org/10.1021/acs.jpclett.8b03875

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                    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.  https://doi.org/10.1021/acs.jpclett.8b03875.  https://www.osti.gov/servlets/purl/1508955.

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@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 or many-body 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         = {Mon Mar 18 00:00:00 EDT 2019},

  month        = {Mon Mar 18 00:00:00 EDT 2019}

}

Copy to clipboard

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https://doi.org/10.1021/acs.jpclett.8b03875

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Singlet Fission and Excimer Formation in Disordered Solids of Alkyl-Substituted 1,3-Diphenylisobenzofurans
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Works referencing / citing this record:

Substituent effects on energetics and crystal morphology modulate singlet fission in 9,10-bis(phenylethynyl)anthracenes
journal, July 2019

Bae, Youn Jue; Christensen, Joseph A.; Kang, Gyeongwon
The Journal of Chemical Physics, Vol. 151, Issue 4
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Structure and photophysics of indigoids for singlet fission: Cibalackrot
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Title: Molecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans

Abstract

Citation Formats

Singlet Fission journal, November 2010

Recent Advances in Singlet Fission journal, April 2013

Charge Transfer–Mediated Singlet Fission journal, April 2015

Theoretical Modeling of Singlet Fission journal, April 2018

Molecular Design Strategies for Efficient Intramolecular Singlet Exciton Fission journal, November 2018

Two ideas on energy transfer phenomena: Ion-pair effects involving the OH stretching mode, and sensitization of photovoltaic cells journal, January 1979

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Different Rates of Singlet Fission in Monoclinic versus Orthorhombic Crystal Forms of Diphenylhexatriene journal, November 2013

Two Thin Film Polymorphs of the Singlet Fission Compound 1,3-Diphenylisobenzofuran journal, May 2014

Efficient Singlet Fission Discovered in a Disordered Acene Film journal, March 2012

Singlet Fission and Excimer Formation in Disordered Solids of Alkyl-Substituted 1,3-Diphenylisobenzofurans journal, November 2017

A transferable model for singlet-fission kinetics journal, May 2014

Singlet Exciton Fission in Thin Films of tert -Butyl-Substituted Terrylenes journal, April 2015

The Role of Chromophore Coupling in Singlet Fission journal, January 2013

Singlet Fission in 9,10-Bis(phenylethynyl)anthracene Thin Films journal, October 2018

Exciton Fission and Fusion in Bis(tetracene) Molecules with Different Covalent Linker Structures journal, November 2007

Toward Designed Singlet Fission: Solution Photophysics of Two Indirectly Coupled Covalent Dimers of 1,3-Diphenylisobenzofuran journal, November 2012

Quantitative Intramolecular Singlet Fission in Bipentacenes journal, July 2015

Singlet fission in pentacene dimers journal, April 2015

Solution-Phase Singlet Fission in a Structurally Well-Defined Norbornyl-Bridged Tetracene Dimer journal, June 2016

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Molecular Packing Determines Singlet Exciton Fission in Organic Semiconductors journal, June 2014

Mechanism of Singlet Fission in Thin Films of 1,3-Diphenylisobenzofuran journal, May 2014

1,3-Diphenylisobenzofuran: a Model Chromophore for Singlet Fission journal, September 2017

Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran † journal, January 2010

High Triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphenylisobenzofuran journal, November 2010

Origins of Singlet Fission in Solid Pentacene from an ab initio Green’s Function Approach journal, December 2017

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Structure and photophysics of indigoids for singlet fission: Cibalackrot journal, November 2019

Singlet Fission
journal, November 2010

Recent Advances in Singlet Fission
journal, April 2013

Charge Transfer–Mediated Singlet Fission
journal, April 2015

Theoretical Modeling of Singlet Fission
journal, April 2018

Molecular Design Strategies for Efficient Intramolecular Singlet Exciton Fission
journal, November 2018

Two ideas on energy transfer phenomena: Ion-pair effects involving the OH stretching mode, and sensitization of photovoltaic cells
journal, January 1979

Solar conversion efficiency of photovoltaic and photoelectrolysis cells with carrier multiplication absorbers
journal, October 2006

Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
journal, March 1961

Exciton fission in excimer forming crystal. Dynamics of an excimer build-up in α-perylene
journal, December 1978

Different Rates of Singlet Fission in Monoclinic versus Orthorhombic Crystal Forms of Diphenylhexatriene
journal, November 2013

Two Thin Film Polymorphs of the Singlet Fission Compound 1,3-Diphenylisobenzofuran
journal, May 2014

Efficient Singlet Fission Discovered in a Disordered Acene Film
journal, March 2012

Singlet Fission and Excimer Formation in Disordered Solids of Alkyl-Substituted 1,3-Diphenylisobenzofurans
journal, November 2017

A transferable model for singlet-fission kinetics
journal, May 2014

Singlet Exciton Fission in Thin Films of tert -Butyl-Substituted Terrylenes
journal, April 2015

The Role of Chromophore Coupling in Singlet Fission
journal, January 2013

Singlet Fission in 9,10-Bis(phenylethynyl)anthracene Thin Films
journal, October 2018

Exciton Fission and Fusion in Bis(tetracene) Molecules with Different Covalent Linker Structures
journal, November 2007

Toward Designed Singlet Fission: Solution Photophysics of Two Indirectly Coupled Covalent Dimers of 1,3-Diphenylisobenzofuran
journal, November 2012

Quantitative Intramolecular Singlet Fission in Bipentacenes
journal, July 2015

Singlet fission in pentacene dimers
journal, April 2015

Solution-Phase Singlet Fission in a Structurally Well-Defined Norbornyl-Bridged Tetracene Dimer
journal, June 2016

Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran
journal, May 2016

Enabling singlet fission by controlling intramolecular charge transfer in π-stacked covalent terrylenediimide dimers
journal, August 2016

Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer
journal, January 2016

Direct Observation of a Charge-Transfer State Preceding High-Yield Singlet Fission in Terrylenediimide Thin Films
journal, December 2016

Substituent Effects on Singlet Exciton Fission in Polycrystalline Thin Films of Cyano-Substituted Diaryltetracenes
journal, September 2017

Molecular Packing Determines Singlet Exciton Fission in Organic Semiconductors
journal, June 2014

Mechanism of Singlet Fission in Thin Films of 1,3-Diphenylisobenzofuran
journal, May 2014

1,3-Diphenylisobenzofuran: a Model Chromophore for Singlet Fission
journal, September 2017

Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran ^†
journal, January 2010

High Triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphenylisobenzofuran
journal, November 2010

Origins of Singlet Fission in Solid Pentacene from an ab initio Green’s Function Approach
journal, December 2017

Substituent effects on energetics and crystal morphology modulate singlet fission in 9,10-bis(phenylethynyl)anthracenes
journal, July 2019

Structure and photophysics of indigoids for singlet fission: Cibalackrot
journal, November 2019