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

The reactivity of PR3/B(C6F5)3 (R = Me, Ph, tBu, C6F5) Lewis pairs are investigated in detail by quantum chemical calculations. The observed reactivity difference of these pairs is interpreted in terms of the existence of a frustrated complex, the condensed Fukui functions of the Lewis centers, and the thermodynamic properties of dihydrogen cleavage reaction. The calculated results are shown to account well for the observed reactivity of these Lewis pairs.