Premium
3D Electron Diffraction Structure Determination of Terrylene, a Promising Candidate for Intermolecular Singlet Fission
Author(s) -
Hall Charlie L.,
Andrusenko Iryna,
Potticary Jason,
Gao Siyu,
Liu Xingyu,
Schmidt Werner,
Marom Noa,
Mugnaioli Enrico,
Gemmi Mauro,
Hall Simon R.
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202100320
Subject(s) - intermolecular force , singlet fission , tetracene , rubrene , chemistry , monoclinic crystal system , density functional theory , crystal structure , excited state , crystallography , singlet state , chemical physics , computational chemistry , molecule , atomic physics , physics , organic chemistry
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 P 2 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.