3D Electron Diffraction Structure Determination of Terrylene, a Promising Candidate for Intermolecular Singlet Fission

Hall, Charlie L.; Andrusenko, Iryna; Potticary, Jason; Gao, Siyu; Liu, Xingyu; Schmidt, Werner; Marom, Noa; Mugnaioli, Enrico; Gemmi, Mauro; Hall, Simon R.

doi:10.1002/cphc.202100320

DOE OSTI · 2471155

3D Electron Diffraction Structure Determination of Terrylene, a Promising Candidate for Intermolecular Singlet Fission

Hall, Charlie L.·Andrusenko, Iryna·Potticary, Jason·Gao, Siyu·Liu, Xingyu·Schmidt, Werner·Marom, Noa·Mugnaioli, Enrico·Gemmi, Mauro·Hall, Simon R.

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Abstract

Herein we demonstrate the prowess of the 3D electron diffraction approach by unveiling the structure of terrylene, the third member in the series of peri-condensed naphthalene analogues, which has eluded structure determination for 65 years. The structure was determined by direct methods using electron diffraction data and corroborated by dispersion-inclusive density functional theory optimizations. Terrylene crystalizes in the monoclinic space group P2 1 /a, arranging in a sandwich-herringbone packing motif, similar to analogous compounds. Having solved the crystal structure, we use many-body perturbation theory to evaluate the excited-state properties of terrylene in the solid-state. We find that terrylene is a promising candidate for intermolecular singlet fission, comparable to tetracene and rubrene.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY chemistry crystal electron diffraction oligorylenes physics singlet fission terrylene

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Hall, Charlie L., Andrusenko, Iryna, Potticary, Jason, Gao, Siyu, Liu, Xingyu, Schmidt, Werner, Marom, Noa, Mugnaioli, Enrico, Gemmi, Mauro, Hall, Simon R.. 2021-06-12. 3D Electron Diffraction Structure Determination of Terrylene, a Promising Candidate for Intermolecular Singlet Fission. https://doi.org/10.1002/cphc.202100320

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