DOI: 10.1063/1.4759452. Coordination state probabilities and the solvation free energy of Zn2+ in aqueous methanol solutions

Coordination state probabilities and the solvation free energy of Zn2+ in aqueous methanol solutions

10.1063/1.4759452

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Coordination state probabilities for the [Zn(H2O)n(CH3OH)m]2+ complex in aqueous methanol solutions are calculated as a function of the bulk solution concentration, and the number of methanol ligands, m = 0, 1, …, 6 with n+m = 6. Zinc ion solvation free energies, which serve to normalize these probabilities, also reproduce the methanol concentration dependence of the experimentally derived free energy of zinc ion transfer from water to aqueous methanol solutions. Coordination state probabilities, p(n, m), are derived by extending quasi-chemical theory of ion hydration to solvent mixtures and mixed ligands. Free energy contributions to p(n, m) include the free energy of forming the mixed-ligand complex in the ideal gas, obtained by quantum chemical calculations, and the solvation free energy of the complex, approximated by a dielectric continuum model. We find that replacing water ligands with methanol ligands preferentially stabilizes methanol-rich complexes in the ideal gas. Conversely, water-rich complexes are stabilized by the solvation free energy contribution, such that the [Zn(H2O)6]2+ complex is the dominant species in solution for all methanol concentrations considered. Stabilization of the methanol-rich complexes is a consequence of the local coordination chemistry, dominated by the delocalization of charge on the zinc ion, while the stabilization of water-rich complexes is a consequence of favorable ion-solvent electrostatic interactions and smaller dielectric cavities for the water-rich complexes at fixed total charge in the dielectric continuum model. Our analysis also highlights an entropic contribution associated with the reversible work required to remove n water and m methanol molecules from bulk solution to form the [Zn(H2O)n(CH3OH)m]2+ complex, which captures the methanol concentration dependence of the solvation free energy of the zinc ion.

Bibliography

Tam, H. H., Asthagiri, D., & Paulaitis, M. E. (2012). Coordination state probabilities and the solvation free energy of Zn2+ in aqueous methanol solutions. The Journal of Chemical Physics, 137(16).

Authors 3

Hok Hei Tam (first)
Dilip Asthagiri (additional)
Michael E. Paulaitis (additional)

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See supplementary material at http://dx.doi.org/10.1063/1.4759452 for additional tables of calculated coordination probabilities and the free energy contributions to these coordination probabilities for 5 mol.% and 45 mol.% methanol/water solutions.
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Dates

Type	When
Created	12 years, 10 months ago (Oct. 25, 2012, 4:04 p.m.)
Deposited	2 years, 1 month ago (July 1, 2023, 10:58 p.m.)
Indexed	4 weeks, 1 day ago (July 30, 2025, 7 a.m.)
Issued	12 years, 10 months ago (Oct. 23, 2012)
Published	12 years, 10 months ago (Oct. 23, 2012)
Published Online	12 years, 10 months ago (Oct. 23, 2012)
Published Print	12 years, 10 months ago (Oct. 28, 2012)

Funders 2

U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
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7. DOE
8. USADOE
Awards1
1. DE-FG02-04ER25626
National Science Foundation 10.13039/100000001
Region: Americas
gov (National government)
Labels4
1. U.S. National Science Foundation
2. NSF
3. US NSF
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Awards1
1. BES-0555281

BibTeX

@article{Tam_2012, title={Coordination state probabilities and the solvation free energy of Zn2+ in aqueous methanol solutions}, volume={137}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4759452}, DOI={10.1063/1.4759452}, number={16}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Tam, Hok Hei and Asthagiri, Dilip and Paulaitis, Michael E.}, year={2012}, month=oct }

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