1. Superhalogen and Superacid
- Author
-
Kulsha, Andrey V. and Sharapa, Dmitry I.
- Subjects
Physics - Chemical Physics - Abstract
A superhalogen $\rm{F@C_{20}(CN)_{20}}$ and a corresponding Br{\o}nsted 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 $\rm{H[F@C_{20}(CN)_{20}]}$ to be able to protonate molecular nitrogen. The stability of these structures is discussed, while some of the previous predictions concerning Br{\o}nsted superacids of record strength are doubted., Comment: 11 pages (main paper), 32 pages (supporting information), 10 figures, 10 tables, 62 references
- Published
- 2018