Toward the preparation of the HAuF6, HAu2F11, and HAu3F16 superacids: theoretical study

Marcin Czapla , Piotr Skurski


We apply the B3LYP and QCISD theoretical methods with the 6-31111G(d,p) basis set and the LANL2DZ effective core potentials to investigate the reaction paths leading to the preparation of the HAuF6, HAu2F11, and HAu3F16 superacids. The Gibbs free energies of deprotonation of thesesystems are calculated to estimate their acid strength. The thermodynamic stability of the corresponding anionic precursors ((AuF6)–,(Au2F11)–, and (Au3F16)–) and their vertical excess electron detachment energies are evaluated and discussed. The suggested route of the HAu2F11 preparation involves the F–attachment to the Au2F10 reactant which results in the formation of the (Au2F11)– anion whose protonation yields the HAu2F11 superacid. The suggested HAuF6 superacid preparation route is based on a qualitatively similar scheme and involves the conversion of the AuF5 reactant into the (AuF6)– anion followed by its protonation. The proposed path for the HAu3F16 superacid preparation involves the attachment of AuF5 to HAu2F11.
Author Marcin Czapla (FCh / DTCh / LQCh)
Marcin Czapla,,
- Laboratory of Quantum Chemistry
, Piotr Skurski (FCh / DTCh / LQCh)
Piotr Skurski,,
- Laboratory of Quantum Chemistry
Journal seriesInternational Journal of Quantum Chemistry, ISSN 0020-7608, (A 20 pkt)
Issue year2018
Publication size in sheets0.5
Keywords in Englishab initio calculations, acidity, preparation, superacids, superhalogens
Languageen angielski
Score (nominal)20
ScoreMinisterial score = 20.0, ArticleFromJournal
Ministerial score (2013-2016) = 20.0, ArticleFromJournal
Publication indicators WoS Impact Factor: 2017 = 2.568 (2) - 2017=1.867 (5)
Citation count*5 (2018-09-26)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.