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

Anab initio study

Summary

The proton transfer process in the water dimer complex catalyzed by three divalent metal ions has been studied throughab 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.

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A contribution from the “Grup de Química Quàntica de l'Institut d'Estudis Catalans”

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Solà, M., Lledós, A., Duran, M. et al. Proton transfer in the water dimer catalyzed by doubly charged cations (Zn+2, Be+2, and Mg+2). Theoret. Chim. Acta 81, 303–318 (1992). https://doi.org/10.1007/BF01118570

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Key words

  • Proton transfer
  • Water dimer
  • Dications
  • Ligands