Superhalogen and Superacid.

Published in: Journal of computational chemistry (2019)

A superhalogen F@C20 (CN)20 and a corresponding Brønsted superacid were designed and investigated on DFT and DLPNO-CCSD(T) levels of theory. Calculated compounds have outstanding electron affinity and deprotonation energy, respectively. We consider superacid H[F@C20 (CN)20 ] to be able to protonate molecular nitrogen. The stability of these structures is discussed, while some of the previous predictions concerning neutral Brønsted superacids of record strength are doubted. © 2019 Wiley Periodicals, Inc.

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