The acid strength of the Lewis‐Brønsted superacids - a QSPR Study
Anita Sosnowska , Jakub Brzeski , Piotr Skurski , Tomasz Puzyn
AbstractThe 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.
|Journal series||Molecular Informatics, ISSN 1868-1743, (N/A 70 pkt)|
|Publication size in sheets||0.5|
|Keywords in English||DFT, QSPR, superacids, Gibbs free energy of the deprotonation reaction|
|ASJC Classification||; ; ; ;|
|Score||= 70.0, 27-03-2020, ArticleFromJournal|
|Publication indicators||= 0; = 0; : 2017 = 0.602; : 2018 = 2.375 (2) - 2018=1.895 (5)|
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