Theoretical Modeling of Water Exchange on [Pd(H2O)4]2+, [Pt(H2O)4]2+, and trans-[PtCl2(H2O)2]
SynopsisOptimized structures describing key features of the potential energy surface for water exchange at three planar d8 centers have been calculated using ab initio density functional theory. The local density approximation (LDA), including relativistic corrections for Pt, gives good agreement with the available experimental ground state structural data. LDA binding energies together with expli