The water exchange process of tetraaquaplatinum(II): Density-functional theory and ab initio computational study

摘要

The water exchange process of square planar tetraaquaplatinum(II) was computationally investigated at the Hartree-Fock, density-functional theory (B3LYP, PW91PW91, and mPW1PW91) and the second-order Moller-Plesset perturbation theory of levels of calculation. The stationary points on the gas phase and on the reaction field potential-energy surface were fully optimized and characterized. The self-consistent reaction field (SCRF) methods were also applied on the same system. The structures and energetic processes of all the species involved were investigated. The kinetic and thermodynamic properties for the gas phase and SCRF model data were compared with the available experimental data. The rate constants in MP2 level of theory and B3LYP isodensity polarized continuum model reaction field are in good agreement with the experimental data. (c) 2006 American Institute of Physics.