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.
|Journal||Theoretica Chimica Acta|
|Publication status||Published - 1 Jan 1995|
- Carbonic anhydrase (CA)
- Continuum model
- Environmental effects
- HCO /H O exchange 3 2 -