CO2 capture or activation by means of metal-free molecules containing Frustrated Lewis Pairs (FLP) can help in the fight against Climate Change.

The reactivity of 5,10-disubstituted dibenzoazaborines and dibenzophosphaborines towards carbon dioxide was studied withhigh-level quantum-chemical computations. The profile of this reaction comprises of three stationary points: the prereactivecomplex and adduct minima and the transition state (TS) linking both minima. Initial results show that dibenzoazaborinesderivatives are less suitable to form adducts with CO2 than dibenzophosphaborine systems. The influence of thebasicity on the P atom and the acidity on the B center of the dibenzophosphaborine in the reaction with CO2 was alsoexplored. Thus, an equation was developed relating the properties (acidity, basicity and boron hybridization) of the isolateddibenzophosphaborine derivatives with the adduct energy. We found that modulation of the boron acidity allows to obtainmore stable adducts than the pre-reactive complexes and isolated monomers.