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Solvation Free Energy of Metal Ions: Experiments and Calculation

Solvation Free Energy of Metal Ions: Experiments and Calculation. Chun-Shan Zuo. Backgrounds. Reaction in Chemistry. Example for solvation free enregies in reaction.

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Solvation Free Energy of Metal Ions: Experiments and Calculation

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  1. Solvation Free Energy of Metal Ions: Experiments and Calculation Chun-Shan Zuo

  2. Backgrounds Reaction in Chemistry

  3. Example for solvation free enregies in reaction the relative electronic energy (E, in point line), Gibbs energy in gas phase (Ggas, in bold dashed) Gibbs energy in water solution from the optimized geometries both in gas phase (Gsol, in normal line) in condensed phase (Gsol, thick continuous lines) Ardura et al., J. Phys. Chem. B 2005, 109, 23618-23623

  4. Single species in gas phase and in solution As chemical potential can be defined: And Then

  5. Solvation Free Energy of Ion Pair in Aqueous For hydration enthalpy should be calculated as:

  6. Water Clustered-Ion Solvation Free Energy

  7. Solvation enthalpy for proton in aqueous Tissandier, et al, JPCA, 1998,102,7787

  8. Absolute Hydration Enthalpy and Free Energy Tissandier, et al, JPCA, 1998,102,7787

  9. Explicit model in solvation free energy -96.4kcal/mol -102.4 -104.6 -104.3 Zhan et al., J. Phys. Chem. A 2004, 108, 2020-2029

  10. Implicit model.. UAHF Radii(IEF-PCM). Barone, Cossi, and Tomasi, J. Chem. Phys. 1997,107, 3210-3221

  11. Hydration free energies with different Radii. Barone, Cossi, and Tomasi, J. Chem. Phys. 1997,107, 3210-3221

  12. Gibbs energy of solvation of A- and BH+ ions Pliego Jr et al., PCCP, 2002, 4, 1622-1627

  13. Modification on atomic radii Elvis S. Böes, et al., Chem. Phys. 2006, 331, 142-158

  14. Relationship between cation and constants

  15. Ionic radii determination (for Be2+)

  16. Computational results and experiments

  17. Association constants for pyridines Zuo, C.-S.; Olaf, W.; Wu, Y.-D. J. Phys. Chem. A 2009, 113, 12028–12034

  18. Association constants for pyridines

  19. Association constants for amino acids

  20. Association constants for cation-anion

  21. Association constants for cation-anion

  22. Estimate in cation- interaction Angew. Chem. Int. Ed. 2007, 46, 8295-8298

  23. Estimate in cation- interaction JACS., 1984, 106, 8240 JACS., 1999, 121, 8405 J. Med. Chem., 1999, 42, 4474 Eur. J. Org. Chem. 2000, 2967

  24. Molecule design Chem. Comm. 2007, 2240

  25. Acknowledgement Thanks for person list below: Prof. Olaf Wiest Prof. Wu Yun-Dong Zhou Xiao-Yan Ren Lin-Lin Zhang Jun-Qi Wang Xin-Gang Liu Lei-Lei This research was supported by the Science Foundation of Henan Province(094300510101 and 102300410152)

  26. Thanks for attention!!

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