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arXiv · 1806.06969

Superhalogen and Superacid

Andrey V. Kulsha·Dmitry I. Sharapa
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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.

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Andrey V. Kulsha, Dmitry I. Sharapa. 2018-06-18. Superhalogen and Superacid. https://arxiv.org/abs/1806.06969

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