The hydration structure dynamics of Cu(II) ion is characterized by a combination of classical molecular dynamics simulation and X-ray absorption near-edge, spectroscopy. Previous experimental data have been analyzed on the basis of 5- or 6-fold first hydration structure, with a quite well established equatorial structure. This 4-fold equatorial geometry has been our starting point to develop a simple but effective in silico model, which provides ab initio theoretical X-ray absorption spectra in very good agreement with the experimental data. Our results point out two equally populated 6- and 5-fold hydration structures with remarkable different water residence times of 5 and 98 ps, respectively, and a low free energy barrier between first and second hydration shell.

Equilibrium between 5- and 6-fold coordination in the first hydration shell of Cu(II) / Chillemi, Giovanni; Pace, Elisabetta; D'Abramo, Marco; Benfatto, Maurizio. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 120:22(2016), pp. 3958-3965. [10.1021/acs.jpca.6b03569]

Equilibrium between 5- and 6-fold coordination in the first hydration shell of Cu(II)

D'ABRAMO, Marco;
2016

Abstract

The hydration structure dynamics of Cu(II) ion is characterized by a combination of classical molecular dynamics simulation and X-ray absorption near-edge, spectroscopy. Previous experimental data have been analyzed on the basis of 5- or 6-fold first hydration structure, with a quite well established equatorial structure. This 4-fold equatorial geometry has been our starting point to develop a simple but effective in silico model, which provides ab initio theoretical X-ray absorption spectra in very good agreement with the experimental data. Our results point out two equally populated 6- and 5-fold hydration structures with remarkable different water residence times of 5 and 98 ps, respectively, and a low free energy barrier between first and second hydration shell.
2016
aqua ion; molecular-dynamics; solvation shell; water exchange; xanes spectra; liquid water; metal-ions; potentials; simulations; scattering
01 Pubblicazione su rivista::01a Articolo in rivista
Equilibrium between 5- and 6-fold coordination in the first hydration shell of Cu(II) / Chillemi, Giovanni; Pace, Elisabetta; D'Abramo, Marco; Benfatto, Maurizio. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 120:22(2016), pp. 3958-3965. [10.1021/acs.jpca.6b03569]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/946007
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