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Ab initio study of the HCO −3 /H2O exchange in the (NH3)3 ZnII(HCO −3 ) complex

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Summary

The displacement of bicarbonate anion in the (NH3)3ZnII(HCO −3 ) complex with water has been studied throughab initio calculations. It has been found that H2O binds to the (NH3)3ZnII(HCO −3 ) species yielding a stable pentacoordinate (NH3)3ZnII(HCO −3 )(H2O) complex. The results also indicate that deprotonation of water in the pentacoordinate species facilitates the release of HCO −3 , although, the presence of HCO −3 in the coordination sphere of ZnII makes such deprotonation more difficult. Environmental effects have been considered in the study of HCO −3 /H2O exchange.

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Authors and Affiliations

  1. Departament de Química, Universitat de Girona, Plaça de l'hospital 6, 17071, Girona, Catalonia, Spain

    Miquel Solà, José L. Andrés & Miquel Duran

  2. Department de Química, Universitat Autònoma de Barcelona, 08193, Bellaterra, Catalonia, Spain

    Agustí Lledós & Juan Bertrán

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  1. Miquel Solà
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  2. José L. Andrés
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  3. Miquel Duran
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  4. Agustí Lledós
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  5. Juan Bertrán
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A contribution from the “Grup de Química Quàntica de l'Institut d'Estudis Catalans”

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Solà, M., Andrés, J.L., Duran, M. et al. Ab initio study of the HCO −3 /H2O exchange in the (NH3)3 ZnII(HCO −3 ) complex. Theoret. Chim. Acta 91, 333–351 (1995). https://doi.org/10.1007/BF01133079

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  • DOI: https://doi.org/10.1007/BF01133079

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