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

Miquel Solà, Agustí Lledós, Miquel Duran, Juan Bertrán

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16 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)303-318
JournalTheoretica Chimica Acta
Issue number4-5
Publication statusPublished - 1 Jul 1992


  • Dications
  • Ligands
  • Proton transfer
  • Water dimer


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