The saturation of the gas phase acidity of nHF/AlF3 and nHF/GeF4 (n = 1-6) superacids caused by increasing the number of surrounding HF molecules

Marcin Czapla , Iwona Anusiewicz , Piotr Skurski

Abstract

The acidic strength of selected Brønsted/Lewis superacids is evaluated on the basis of theoretical calculations carried out at the QCISD/6-311++G(d,p) level. The energies and Gibbs free energies of deprotonation processes for nHF/AlF3 and nHF/GeF4 (n = 1–6) are found to depend on the number (n) of hydrogen fluoride molecules (playing a Brønsted acid role) surrounding the AlF3 and GeF4 Lewis acids. The successive attachment of HF molecules to either AlF3 or GeF4 gradually increases the acidity strength of the resulting superacid, which leads to the saturation achieved for 5–6 HF molecules interacting with either one of these Lewis acids. The importance of the microsolvation of the corresponding anionic species as well as the necessity of considering larger (more structurally complex) building blocks of superacids while predicting their acidity is indicated and discussed.
Author Marcin Czapla PChK
Marcin Czapla,,
- Laboratory of Quantum Chemistry
, Iwona Anusiewicz PChK
Iwona Anusiewicz,,
- Laboratory of Quantum Chemistry
, Piotr Skurski PChK
Piotr Skurski,,
- Laboratory of Quantum Chemistry
Journal seriesRSC Advances, ISSN 2046-2069
Issue year2016
Vol6
No35
Pages29314-29325
Publication size in sheets0.55
Keywords in Englishsuperacids, superhalogens, acidity, saturation, calculations
DOIDOI:10.1039/c6ra02199a
URL http://pubs.rsc.org/en/content/articlepdf/2016/ra/c6ra02199a
Languageen angielski
LicenseJournal (articles only); published final; Uznanie Autorstwa - Użycie Niekomercyjne (CC-BY-NC); with publication
Score (nominal)35
ScoreMinisterial score = 30.0, 20-12-2017, ArticleFromJournal
Ministerial score (2013-2016) = 35.0, 20-12-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 3.108 (2) - 2016=3.257 (5)
Citation count*7 (2018-08-14)
Cite
Share Share

Get link to the record
msginfo.png


* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
Back