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 P21/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.
Bibliographical noteFunding Information:
Work at CMU was supported by the National Science Foundation (NSF) Division of Materials Research through grant DMR‐2021803. This research used resources of the Argonne Leadership Computing Facility (ALCF), which is a DOE Office of Science User Facility supported under Contract DE‐AC02‐06CH11357 and of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy, under Contract DE‐AC02‐05CH11231. I.A, E.M and M.G would like to thank Regione Toscana for funding the purchase of the ASI MEDIPIX detector through the FELIX project (POR CREO FERS 2014–2020). C.L.H. acknowledges the Centre for Doctoral Training in Condensed Matter Physics EPSRC (EP/L015544/1) for funding.
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