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The Acid Strength of the Lewis‐Brønsted Superacids – A QSPR Study
Author(s) -
Sosnowska Anita,
Brzeski Jakub,
Skurski Piotr,
Puzyn Tomasz
Publication year - 2019
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201800113
Subject(s) - superacid , quantitative structure–activity relationship , proton affinity , chemistry , acid strength , deprotonation , brønsted–lowry acid–base theory , atom (system on chip) , computational chemistry , lewis acids and bases , gibbs free energy , stereochemistry , catalysis , thermodynamics , organic chemistry , protonation , computer science , physics , ion , zeolite , embedded system
The acidity of Lewis‐Brønsted superacids can be derived from the theoretical calculations as the Gibbs free energy of the deprotonation reaction (ΔG acid ), which describes the tendency of a studied compound to donate a proton. This paper presents the first Quantitative Structure – Property Relationship (QSPR) model that correlates the ΔG acid of superacid (HF/MeX 3 formula (X=F, Cl, Br)) with their structure. Developed model is well fitted, roubustness, has good predictive abilities, fulfills all OECD recommendation for good model. Obtained results provide the insight into the relation of structural features of superacids, which are responsible for their acid strength – the structures characterized by strong F‐Me dative bond (with relatively large vibrational frequency), small positive partial atomic charge on Me central atom, possibly large polarity exhibit large acid strength. Such assumption can be used in the future as valuable information in the process of the designing new, stronger, more effective superacids.