- Hydration mechanisms of Cu2+: tetra-, penta- or hexa-coordinated?
- Physical Chemistry Chemical Physics
- Volume | Issue number
- 12 | 36
- Pages (from-to)
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
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.
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