The solvation properties of the Zn2+ ion in methanol solution have been investigated using a combined approach based on molecular dynamics (MD) simulations and extended X-ray absorption fine structure (EXAFS) experimental results. The quantum mechanical potential energy surface for the interaction of the Zn2+ ion with a methanol molecule has been calculated taking into account the effect of bulk solvent by the polarizable continuum model (PCM). The effective Zn-methanol interactions have been fitted by suitable analytical potentials, and have been utilized in the MD simulation to obtain the structural properties of the solution. The reliability of the whole procedure has been assessed by comparing the theoretical structural results with the EXAFS experimental data. The structural parameters of the first solvation shells issuing from the MD simulations provide an effective complement to the EXAFS experiments.

On the Solvation of the Zn2+ Ion in Methanol: A Combined Quantum Mechanics, Molecular Dynamics, and EXAFS Approach / Migliorati, Valentina; Giovanni, Chillemi; D'Angelo, Paola. - In: INORGANIC CHEMISTRY. - ISSN 0020-1669. - STAMPA. - 50:17(2011), pp. 8509-8515. [10.1021/ic201100q]

On the Solvation of the Zn2+ Ion in Methanol: A Combined Quantum Mechanics, Molecular Dynamics, and EXAFS Approach

MIGLIORATI, VALENTINA;D'ANGELO, Paola
2011

Abstract

The solvation properties of the Zn2+ ion in methanol solution have been investigated using a combined approach based on molecular dynamics (MD) simulations and extended X-ray absorption fine structure (EXAFS) experimental results. The quantum mechanical potential energy surface for the interaction of the Zn2+ ion with a methanol molecule has been calculated taking into account the effect of bulk solvent by the polarizable continuum model (PCM). The effective Zn-methanol interactions have been fitted by suitable analytical potentials, and have been utilized in the MD simulation to obtain the structural properties of the solution. The reliability of the whole procedure has been assessed by comparing the theoretical structural results with the EXAFS experimental data. The structural parameters of the first solvation shells issuing from the MD simulations provide an effective complement to the EXAFS experiments.
2011
01 Pubblicazione su rivista::01a Articolo in rivista
On the Solvation of the Zn2+ Ion in Methanol: A Combined Quantum Mechanics, Molecular Dynamics, and EXAFS Approach / Migliorati, Valentina; Giovanni, Chillemi; D'Angelo, Paola. - In: INORGANIC CHEMISTRY. - ISSN 0020-1669. - STAMPA. - 50:17(2011), pp. 8509-8515. [10.1021/ic201100q]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/387182
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