An Extensive Set of Accurate Fluoride Ion Affinities for p-Block Element Lewis Acids and Basic Design Principles for Strong Fluoride Ion Acceptors.

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

SUBMITTER: Erdmann P 

PROVIDER: S-EPMC7317340 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature