3D Electron Diffraction Structure Determination of Terrylene,a Promising Candidate for Intermolecular Singlet Fission |
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Authors: | Dr Charlie L Hall Dr Iryna Andrusenko Dr Jason Potticary MSc Siyu Gao MSc Xingyu Liu Dr Werner Schmidt Prof Noa Marom Dr Enrico Mugnaioli Prof Mauro Gemmi Prof Simon R Hall |
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Institution: | 1. School of Chemistry, University of Bristol, Bristol, BS8 1TS UK;2. Istituto Italiano di Tecnologia, Center for Nanotechnology Innovation@NEST, Pisa, 56127 Italy;3. Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213 USA;4. PAH Research, 86859 Igling-Holzhausen, Germany |
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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 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. |
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Keywords: | terrylene electron diffraction singlet fission crystal oligorylenes |
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