Proton transfer in the water dimer catalyzed by doubly charged cations (Zn⁺², Be⁺², and Mg⁺²) - An ab initio study

The proton transfer process in the water dimer complex catalyzed by three divalent metal ions has been studied through ab initio methods using different basis sets. Calculations with a dipositive charge placed at different distances from one of the oxygens of the water dimer have been also performed. A catalysis found in this process owing to both electrostatic and charge-transfer effects. Morokuma analyses show that the electrostatic effect is the most important for this proton transfer. The effect of the ligands in the coordination sphere of Zn+2 is also discussed by studying the same proton transfer process in a Zn+2 complex with three NH3 ligands. © 1992 Springer-Verlag.