The acid strength of the Lewis‐Brønsted superacids - a QSPR Study

Anita Sosnowska , Jakub Brzeski , Piotr Skurski , Tomasz Puzyn

Abstract

The acidity of Lewis-Brønsted superacids can bederived from the theoretical calculations as the Gibbs freeenergy of the deprotonation reaction (DGacid), whichdescribes the tendency of a studied compound to donate aproton. This paper presents the first Quantitative Structure– Property Relationship (QSPR) model that correlates theDGacidof superacid (HF/MeX3formula (X=F, Cl, Br)) with theirstructure. Developed model is well fitted, roubustness, hasgood predictive abilities, fulfills all OECD recommendationfor good model. Obtained results provide the insight intothe relation of structural features of superacids, which areresponsible for their acid strength – the structures charac-terized by strong F-Me dative bond (with relatively largevibrational frequency), small positive partial atomic chargeon Me central atom, possibly large polarity exhibit largeacid strength. Such assumption can be used in the future asvaluable information in the process of the designing new,stronger, more effective superacids.
Author Anita Sosnowska (FCh / DEChR / LECh)
Anita Sosnowska,,
- Laboratory of Environmental Chemometrics
, Jakub Brzeski (FCh / KChBionieorg. / LII)
Jakub Brzeski,,
- Laboratory of Intermolecular Interactions
, Piotr Skurski (FCh / DTCh / LQCh)
Piotr Skurski,,
- Laboratory of Quantum Chemistry
, Tomasz Puzyn (FCh / DEChR / LECh)
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Journal seriesMolecular Informatics, ISSN 1868-1743, (N/A 70 pkt)
Issue year2019
Vol38
No8-9
Pages1-9
Publication size in sheets0.5
Article number1800113
Keywords in EnglishDFT, QSPR, superacids, Gibbs free energy of the deprotonation reaction
ASJC Classification1313 Molecular Medicine; 1315 Structural Biology; 3002 Drug Discovery; 1605 Organic Chemistry; 1706 Computer Science Applications
DOIDOI:10.1002/minf.201800113
URL https://doi.org/10.1002/minf.201800113
Languageen angielski
Score (nominal)70
Score sourcejournalList
ScoreMinisterial score = 70.0, 27-03-2020, ArticleFromJournal
Publication indicators Scopus Citations = 0; WoS Citations = 0; Scopus SNIP (Source Normalised Impact per Paper): 2017 = 0.602; WoS Impact Factor: 2018 = 2.375 (2) - 2018=1.895 (5)
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