期刊
CHEMPHYSCHEM
卷 21, 期 10, 页码 987-994出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.202000244
关键词
benchmark; fluoride ion affinity; Lewis acids; Lewis acidity scale; p-block element compounds
资金
- DFG and FCI
- federal state of Baden-Wurttemberg
The computed fluoride ion affinity (FIA) is a valuable descriptor to assess the Lewis acidity of a compound. Despite its widespread use, the varying accuracy of applied computational models hampers the broad comparability of literature data. Herein, we evaluate the performance of selected methods (like DLPNO-CCSD(T)) in FIA computations against CCSD(T)/CBS data and guide for the choice of suitable density functionals that allow the treatment of larger Lewis acids. Based on the benchmarked methods, we computed an extensive set of gas-phase and solvation corrected FIA, that is covering group 13-16 elements featuring moderate to strong electron-withdrawing substituents (190 entries). It permits an unbiased comparison of FIA over a significant fraction of the periodic table, serves as a source of reference for future synthetic or theoretical studies, and allows to derive some simple design principles for strong fluoride ion acceptors. Finally, the manuscript includes a tutorial section for the computation of FIA with and without the consideration of solvation.
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