ArticleChemphyschem : a European journal of chemical physics and physical chemistry2020
An Extensive Set of Accurate Fluoride Ion Affinities for p-Block Element Lewis Acids and Basic Design Principles for Strong Fluoride Ion Acceptors.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 80 papers.
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80 citing papers in PubMed, 250 citations in OpenAlex.
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20 more citing papers are in PubMed but not listed here.
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
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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