Logo BSU

Please use this identifier to cite or link to this item: https://elib.bsu.by/handle/123456789/261549
Title: Superhalogen and Superacid
Authors: Kulsha, A.V.
Sharapa, D.I.
Keywords: ЭБ БГУ::ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Химия
Issue Date: 2019
Publisher: John Wiley and Sons Inc
Citation: J Comput Chem 2019;40(26):2293-2300.
Abstract: A superhalogen F@C20(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@C20(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.
URI: https://elib.bsu.by/handle/123456789/261549
Scopus: 10.1002/jcc.26007
metadata.dc.identifier.scopus: 85068218251
Sponsorship: Deutsche Forschungsgemeinschaft (DFG),DFG-SFB 953. D.I.S. would like to thank Deutsche Forschungsgemeinschaft (DFG-SFB 953 ?Synthetic Carbon Allotropes?). The manuscript was written through the contributions of both authors. Both authors have given approval to the final version of the manuscript. Both authors contributed equally (computations by D.I.S., design by A.V.K.).
Appears in Collections:Статьи химического факультета

Files in This Item:
File Description SizeFormat 
1806.06969.pdf1,13 MBAdobe PDFView/Open


PlumX

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.