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Unexpected Formation of Pyrazoline-Fused Metallofullerenes from the Multicomponent Cascade Reaction of Sc3N@Ih‑C80 with Tetrazines, Water, and Oxygen

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journal contribution
posted on 2022-05-11, 12:04 authored by Chuang Niu, Zhan Liu, Muqing Chen, Shangfeng Yang, Guan-Wu Wang
The multicomponent cascade reaction of Sc3N@Ih-C80 with 3,6-di­(pyridin-2-yl)-1,2,4,5-tetrazines, water, and oxygen unexpectedly affords the pyrazoline-fused Sc3N@Ih-C80 derivatives. The obtained endohedral metallofullerene derivatives have been characterized by various spectral means, and their structures have been unambiguously established by single-crystal X-ray crystallography. A possible reaction mechanism via a complicated sequence of Diels–Alder reaction, retro Diels–Alder reaction, hydration, rearrangement, and dehydrogenation processes is proposed for the formation of pyrazoline-fused metallofullerenes.