Optimal arrangements of 1,3-diphenylisobenzofuran molecule pairs for fast singlet fission

Buchanan, Eric A.; Michl, Josef

doi:10.1039/c9pp00283a

Title: Optimal arrangements of 1,3-diphenylisobenzofuran molecule pairs for fast singlet fission

Journal Article · Wed Aug 07 00:00:00 UTC 2019 · Photochemical & Photobiological Sciences

DOI: https://doi.org/10.1039/c9pp00283a · OSTI ID:1688401

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Univ. of Colorado, Boulder, CO (United States); University of Colorado
Univ. of Colorado, Boulder, CO (United States); Academy of Sciences of the Czech Republic, Prague (Czech Republic)

A simplified version of the frontier orbital model has been applied to pairs of C₂, C_2v, C_s, and C₁ symmetry 1,3-diphenylisobenzofuran rotamers to determine their best packing for fast singlet fission (SF). For each rotamer the square of the electronic matrix element for SF was calculated at 2.2 × 10⁹ pair geometries and a few thousand most significant physically accessible local maxima were identified in the six-dimensional space of mutual arrangements. At these pair geometries, SF energy balance was evaluated, relative SF rate constants were approximated using Marcus theory, and the SF rate constant k_SF was maximized by further optimization of the geometry of the molecular pair. The process resulted in 142, 67, 214, and 291 unique geometries for the C₂, C_2v, C_s, and C₁ symmetry molecular pairs, respectively, predicted to be superior to the C₂ symmetrized known crystal pair structure. Furthermore, these optimized pair geometries and their triplet biexciton binding energies are reported as targets for crystal engineering and/or covalent dimer synthesis, and as possible starting points for high-level pair geometry optimizations.

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Research Organization:: Univ. of Colorado, Boulder, CO (United States)

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

Grant/Contract Number:: SC0007004

OSTI ID:: 1688401

Journal Information:: Photochemical & Photobiological Sciences, Journal Name: Photochemical & Photobiological Sciences Journal Issue: 9 Vol. 18; ISSN 1474-905X

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Lessons from intramolecular singlet fission with covalently bound chromophores Korovina, Nadezhda V.; Pompetti, Nicholas F.; Johnson, Justin C. The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5135307	journal	January 2020

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