The presence of two different central atoms increases the strength of Lewis-Brønsted superacids

Adrianna Cyraniak , Piotr Skurski , Marcin Czapla

Abstract

The existence, thermodynamic stability, and gas phase acidity of two series of dinuclear Lewis-Brønsted superacids (HB2F7, HAl2F7, HAlBF7 and HAs2F11, HSb2F11, HAsSbF11) were investigated on the basis of ab initio MP2 and CCSD(T) calculations. All the systems studied are characterized by large acid strengths manifested by the Gibbs free deprotonation energies significantly lower than that of the sulfuric acid. These results are related to the high electronic stabilities of their corresponding superhalogen anions (natural precursors of superacids). Furthermore, our investigations show that the superacid molecules containing two different central atoms are stronger in the gas phase than their classical counterparts.
Author Adrianna Cyraniak (FCh / DTCh / LQCh)
Adrianna Cyraniak,,
- Laboratory of Quantum Chemistry
, Piotr Skurski (FCh / DTCh / LQCh)
Piotr Skurski,,
- Laboratory of Quantum Chemistry
, Marcin Czapla (FCh / DTCh / LQCh)
Marcin Czapla,,
- Laboratory of Quantum Chemistry
Journal seriesChemical Physics Letters, ISSN 0009-2614, (A 25 pkt)
Issue year2019
Vol717
Pages77-81
Publication size in sheets0.5
Keywords in EnglishAcid strength, superacids, superhalogens, ab initio calculations
ASJC Classification1606 Physical and Theoretical Chemistry; 3100 General Physics and Astronomy
DOIDOI:10.1016/j.cplett.2019.01.004
URL https://doi.org/10.1016/j.cplett.2019.01.004
Languageen angielski
Score (nominal)25
ScoreMinisterial score = 25.0, 24-07-2019, ArticleFromJournal
Publication indicators Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.721; WoS Impact Factor: 2017 = 1.686 (2) - 2017=1.615 (5)
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