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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.