Superhalogen and Superacid | Zendy

Kulsha Andrey V. | Zendy; Sharapa Dmitry I. | Zendy

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Superhalogen and Superacid

Author(s) -

Kulsha Andrey V.,

Sharapa Dmitry I.

Publication year - 2019

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.26007

Subject(s) - superacid , deprotonation , density functional theory , chemistry , computational chemistry , electron affinity (data page) , catalysis , molecule , organic chemistry , ion

A superhalogen F@C 20 (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@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 neutral Brønsted superacids of record strength are doubted. © 2019 Wiley Periodicals, Inc.

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