Ab initio study of the HCO<inf>3</inf><sup>-</sup>/H<inf>2</inf>O exchange in the (NH<inf>3</inf>)<inf>3</inf> Zn<sup>II</sup>(HCO<inf>3</inf><sup>-</sup>) complex

Miquel Solà, José L. Andrés, Miquel Duran, Agustí Lledós, Juan Bertrán

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Abstract

The displacement of bicarbonate anion in the (NH3)3ZnII(HCO3-) complex with water has been studied through ab initio calculations. It has been found that H2O binds to the (NH3)3ZnII(HCO3-) species yielding a stable pentacoordinate (NH3)3ZnII(HCO3-)(H2O) complex. The results also indicate that deprotonation of water in the pentacoordinate species facilitates the release of HCO3-, although, the presence of HCO3- in the coordination sphere of ZnII makes such deprotonation more difficult. Environmental effects have been considered in the study of HCO3-/H2O exchange. © 1995 Springer-Verlag.
Original languageEnglish
Pages (from-to)333-351
JournalTheoretica Chimica Acta
Volume91
Issue number5-6
DOIs
Publication statusPublished - 1 Jan 1995

Keywords

  • Carbonic anhydrase (CA)
  • Continuum model
  • Environmental effects
  • HCO /H O exchange 3 2 -

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