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Updated: May 22, 2026

Characterizing Lewis Pairs Using Titration Coupled with In Situ Infrared Spectroscopy
Published on: February 20, 2020
Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairs
Christian Mück-Lichtenfeld1, Stefan Grimme
1Organisch-Chemisches Institut der Universität Münster, Corrensstraße 40, 48149 Münster, Germany. cml@uni-muenster.de
Abstract:
The energy profiles of the activation reaction of small molecules (H(2), Br(2) and CO(2)) with boron/phosphorus frustrated Lewis pairs (FLPs) have been calculated with dispersion corrected DFT (TPSS-D3). We have investigated the cooperative nature of the reactions by analyzing interaction energies in the ternary system and for reactant pairs. The non-additive contributions to the total interaction energy add to the driving force of the activation reaction, even at early stages of the process. We propose the isosurface representation of the many-body deformation density Δρ(mb) as a qualitative tool to visualize cooperative, non-additive effects in complex chemical systems.
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