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Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs

2023; Wiley; Volume: 62; Issue: 35 Linguagem: Inglês

10.1002/anie.202308752

1521-3773

Benedikt Sieland, Marcel Stahn, Roland Schoch, Constantin G. Daniliuc, Sebastian Spicher, Stefan Grimme, Andreas Hansen, Jan Paradies,

Crystallography and molecular interactions

An isostructural series of boron/phosphorus Lewis pairs was systematically investigated. The association constants of the Lewis pairs were determined at variable temperatures, enabling the extraction of thermodynamic parameters. The stabilization of the Lewis adduct increased with increasing size of the dispersion energy donor groups, although the donor and acceptor properties of the Lewis pairs remained largely unchanged. This data was utilized to challenge state-of-the-art quantum chemical methods, which finally led to an enhanced workflow for the determination of thermochemical properties of weakly bound Lewis pairs within an accuracy of 0.6 to 1.0 kcal mol-1 for computed association free energies.