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

Abstract

Ab initio calculations suggest that a series of clusters of the [Pt 3(μ-L)3(L′)3(μ3-H] + type (L = CO, SO2, CNH; L′ = PH3, CNH) are stable. We have studied these clusters at the HF, MP2, B3LYP, PBE and TPSS theory levels. The magnitude of the interaction energies and distances indicates a substantial covalent character of the Pt3-H bond, confirmed by orbital diagrams. In addition, the Fukui index of electrophilic attack and electrophilicity index on the unprotonated clusters were used to explore possible sites where chemical reactivity may play a role. © 2011 Elsevier B.V. All rights reserved.