Theoretical Study of the Protonation of Pt-3(Mu-L)(3)(L ')(3) (L = Co, So2, Cnh; L ' = Ph3, Cnh)
Chemical Physics Letters, 514 (4-6):
374-378 (2011)DOI: 10.1016/j.cplett.2011.08.068
Abstract
Ab initio calculations suggest that a series of clusters of the Pt-3(mu-L)(3)(L')(3)(mu(3)-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 Pt-3-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.