Issue 36, 2010

Hydration mechanisms of Cu2+: tetra-, penta- or hexa-coordinated?

Abstract

To shed light on the hydration mechanisms of Cu2+, we carried out simulations in both gas and aqueous phases by using the ab initio molecular dynamics technique equipped with the method of constraint. The simulations provide relatively complete free-energy information, from which the coexisting coordination pictures are clearly revealed. In both phases, the 5-fold complex is the most thermodynamically favorable state whereas the classically-accepted 6-fold occurs as a very weak stable state. In the gas phase, the 4-fold complex is a more reachable state than the 6-fold, but it cannot hold stably in the aqueous phase. The extracted thermodynamic values illustrate that in the gas phase the entropy term dominates the evolution processes to the 5-fold whereas in the aqueous case the energy term is dominant.

Graphical abstract: Hydration mechanisms of Cu2+: tetra-, penta- or hexa-coordinated?

Article information

Article type
Paper
Submitted
28 Jan 2010
Accepted
13 May 2010
First published
23 Jul 2010

Phys. Chem. Chem. Phys., 2010,12, 10801-10804

Hydration mechanisms of Cu2+: tetra-, penta- or hexa-coordinated?

X. Liu, X. Lu, E. Jan Meijer and R. Wang, Phys. Chem. Chem. Phys., 2010, 12, 10801 DOI: 10.1039/C001916J

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