The high symmetry of empty cage as well as endohedral fullerenes leads to orientational disorder in crystal structures, leading to difficulty in locating atoms and uncertain bond lengths . This issue is especially cumbersome when a higher fullerene has a number of possible cage isomers, each of which is identifiable only through high-resolution single crystal data. A solution to the problem can be found in the phenomenon of cocrystallization – harnessing the non-covalent interaction between the fullerene and a second molecule (the cocrystallization agent) for ordering the unwieldy fullerene. In this systematic study, we crystallographically characterize the interaction between C60 (the model fullerene) and late transition metal octaethylporphyrin [MII(OEP)] units (out cocrystallization agent of choice), and examine the factors that influence the conformation of porphyrin molecules as well as the stoichiometry of their combination with C60.

Ordering a fullerene: Factors influencing porphyrin-fullerene cocrystal formation

ACS Fall 2020 Virtual Meeting

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