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Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2016

Theoretical insight into the coordination number of hydrated Zn2+ from gas phase to solution

Résumé

The micro-hydration of Zn2+ was studied for clusters growing from 6 to 216 water molecules to derive the zinc coordination number as a function of cluster size and temperature and to bridge the gap between recent experimental values determined in the gas phase and in solution. The increasing complexity of potential energy sur-faces requires extensive exploration, which was addressed using polarizable molecular dynamics with extended time frames. Reliable coordination numbers have been obtained for the different cluster sizes, at temperatures ranging from 200 to 300K. The results provide a global picture of a growing coordination number as a function of cluster size, from ca. 5 for small gaseous clusters to 6 in bulk water.

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hal-02000484 , version 1 (04-02-2019)

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  • HAL Id : hal-02000484 , version 1

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Gilles Ohanessian, Carine Clavaguéra, Chandramohan Jana. Theoretical insight into the coordination number of hydrated Zn2+ from gas phase to solution. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (5). ⟨hal-02000484⟩
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