Hydration mechanisms of Cu(2+): tetra-, penta- or hexa-coordinated?

Physical Chemistry Chemical Physics : PCCP
Xiandong LiuRucheng Wang

Abstract

To shed light on the hydration mechanisms of Cu(2+), 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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Citations

Jun 29, 2011·Physical Chemistry Chemical Physics : PCCP·Xiandong LiuEvert Jan Meijer
Oct 7, 2015·Inorganic Chemistry·Mikhail S BukharovEdward M Gilyazetdinov
Oct 3, 2015·The Journal of Chemical Physics·G La PennaF Stellato
Jun 11, 2015·Physical Chemistry Chemical Physics : PCCP·S Roger QiuRichard K Brow
Nov 5, 2015·Physical Chemistry Chemical Physics : PCCP·Michael T RuggieroTimothy M Korter
Jun 17, 2020·Physical Chemistry Chemical Physics : PCCP·Renat NazmutdinovWolfgang Schmickler
Jun 6, 2018·The Journal of Chemical Physics·Patrick FrankMunzarin Qayyum
Dec 29, 2017·Journal of Computational Chemistry·Mikhail S BukharovTimur I Madzhidov
Aug 29, 2017·The Journal of Physical Chemistry. B·Akshaya K Das, Markus Meuwly
Jul 3, 2020·Inorganic Chemistry·Ingmar PerssonKajsa G V Sigfridsson Clauss

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