Theoretical study of the protonation of [Pt3(μ-L)3(L′)3] (L = CO, SO2, CNH; L′ = PH3, CNH)

► The electronic structure of [Pt3(μ-L)3(L′)3(μ3-H)]+ clusters were studied. ► The strong interaction Pt-H was found to be the main contribution. ► The unprotonated clusters were used to explore possible sites of the reactivity.