Erdmann Philipp, Sigmund Lukas M, Schmitt Manuel, Hähnel Theresa, Dittmer Linus B, Greb Lutz
Anorganisch-Chemisches Institut, Ruprecht-Karls Universität Heidelberg, Im Neuenheimer Feld 270, 69120, Heidelberg, Germany.
Chemphyschem. 2024 Dec 16;25(24):e202400761. doi: 10.1002/cphc.202400761. Epub 2024 Oct 30.
The quantification of Lewis acidity is of fundamental and applied importance in chemistry. While the computed fluoride ion affinity (FIA) is the most widely accepted thermodynamic metric, only sparse experimental values exist. Accordingly, a benchmark of methods for computing Lewis pair formation enthalpies, also with a broader set of Lewis bases against experimental data, is missing. Herein, we evaluate different density functionals against a set of 112 experimentally determined Lewis acid/base binding enthalpies and gauge influences such as solvation correction in structure optimization. From that, we can recommend rSCAN-3c for robust quantification of this omnipresent interaction.
路易斯酸度的量化在化学中具有基础和应用重要性。虽然计算得到的氟离子亲和力（FIA）是最广泛接受的热力学指标，但仅有稀少的实验值。因此，缺少针对一组更广泛的路易斯碱计算路易斯对形成焓的方法与实验数据对比的基准。在此，我们针对112个实验测定的路易斯酸/碱结合焓评估了不同的密度泛函，并评估了诸如结构优化中的溶剂化校正等影响因素。据此，我们推荐rSCAN-3c用于对这种普遍存在的相互作用进行可靠的量化。
