The acid strength of the HF/AlX3 Lewis-Brønsted complexes involving various electron acceptors as ligands

[Display omitted] •Electron density flow from HF to AlX3 is the key factor determining acid strength.•The acidity of HF/AlX3 systems might be tuned by the choice of X substituents.•Using X ligands with larger electron affinity leads to stronger HF/AlX3 superacids. The acid strength of the datively b...

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Bibliographic Details
Published in:Chemical physics letters 2019-02, Vol.716, p.106-111
Main Authors: Brzeski, Jakub, Skurski, Piotr
Format: Article
Language:English
Subjects:
Dative bond
Electron affinity
Superacid
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Summary:[Display omitted] •Electron density flow from HF to AlX3 is the key factor determining acid strength.•The acidity of HF/AlX3 systems might be tuned by the choice of X substituents.•Using X ligands with larger electron affinity leads to stronger HF/AlX3 superacids. The acid strength of the datively bound HF → AlX3 complexes (XH, F, N3, CH3, CHCH2, CCH, C6H5, CN, CF3, OF, SH, SF, NCO, NCS, OCF3, and OSF5) is evaluated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that the resulting acidity of HF → AlX3 depends strongly on the electron affinity of the X substituents as the effectiveness of the electron density withdrawal from the HF component towards the AlX3 component is related to the ability of the HF → AlX3 complex to donate a proton.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2018.12.015