Theoretical study on the reactivity of Lewis pairs PR3/B(C6F5)3 (RÂ =Â Me, Ph, tBu, C6F5)

► The reactivity of PR3/B(C6F5)3 Lewis Pairs was studied. ► Condensed Fukui function descriptors allow us to rationalize the reactivity differences of these pairs. ► The basicity of the donor plays an essential role in determining the thermodynamic feasibility of dihydrogen activation.