English

Superhalogen and Superacid

Chemical Physics 2019-05-28 v5

Abstract

A superhalogen F@C20(CN)20\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 H[F@C20(CN)20]\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.

Cite

@article{arxiv.1806.06969,
  title  = {Superhalogen and Superacid},
  author = {Andrey V. Kulsha and Dmitry I. Sharapa},
  journal= {arXiv preprint arXiv:1806.06969},
  year   = {2019}
}

Comments

11 pages (main paper), 32 pages (supporting information), 10 figures, 10 tables, 62 references

R2 v1 2026-06-23T02:33:58.904Z