DOI: 10.1002/cphc.202200204 (OpenAccess)

Use of 5,10-Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO2

The reactivity of 5,10-disubstituted dibenzoazaborines and dibenzophosphaborines towards carbon dioxide is studied at the DFT level. The profile of this reaction comprises of three stationary points: the pre-reactive complex and adduct minima and the TS linking both minima. An equation is developed relating the properties (acidity, basicity and boron hybridization) of the isolated dibenzophosphaborine derivatives with the CO2 adduct energy.