434
P. P. Roma´ nczyk and S. S. Kurek
Acknowledgements We thank Prof. Ewa Brocławik (Polish Academy of Sciences), Dr. Mariusz
Rado´ n (Jagiellonian University) and Klemens Noga (Academic Computer Center CYFRONET) for
a long-standing collaboration and very valuable, fruitful discussions. Support for this work from
the PL-Grid Infrastructure is gratefully acknowledged.
References
1. Baik M-H, Friesner RA (2002) Computing redox potentials in solution: density functional
theory as a tool for rational design of redox agents. J Phys Chem A 106:7407–7412. https://
doi.org/10.1021/jp025853n
2. Marenich AV, Ho J, Coote ML, Cramer CJ, Truhlar DG (2014) Computational electrochemistry: prediction of liquid-phase reduction potentials. Phys Chem Chem Phys 16:15068–15106.
https://doi.org/10.1039/C4CP01572J
3. Ho J, Coote ML, Cramer CJ, Truhlar DG (2015) Theoretical calculation of reduction potentials.
In: Hammerich O, Speiser B (eds) Organic electrochemistry, 5th edn. CRC Press, Boca Raton,
pp 229–259
4. Isse AA, Gennaro A (2010) Absolute potential of the standard hydrogen electrode and the
problem of interconversion of potentials in different solvents. J Phys Chem B 114:7894–7899.
https://doi.org/10.1021/jp100402x
5. Hofer TS, Hünenberger PH (2018) Absolute proton hydration free energy, surface potential
of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD
free-energy simulations of sodium and potassium hydration. J Chem Phys 148:222814. https://
doi.org/10.1063/1.5000799
6. Trasatti S (1986) The absolute electrode potential: an explanatory note. Pure Appl Chem
58:955–966. https://doi.org/10.1351/pac19865807095
7. Ho J (2015) Are thermodynamic cycles necessary for continuum solvent calculation of pKas
and reduction potentials? Phys Chem Chem Phys 17:2859–2868. https://doi.org/10.1039/
C4CP04538F
8. Roma´ nczyk PP, Rotko G, Kurek SS (2014) The redox potential of the phenyl radical/anion couple and the effect thereon of the lithium cation: a computational study. Electrochem Commun
48:21–23. https://doi.org/10.1016/j.elecom.2014.08.003
9. Wang LP, Van Voorhis T (2012) A polarizable QM/MM explicit solvent model for computational electrochemistry in water. J Chem Theory Comput 8:610–617. https://doi.org/10.1021/
ct200340x
10. Tomasi J, Persico M (1994) Molecular interactions in solution: an overview of methods based
on continuous distributions of the solvent. Chem Rev 94:2027–2094. https://doi.org/10.1021/
cr00031a013
11. Marenich AV, Cramer CJ, Truhlar DG (2009) Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and
atomic surface tensions. J Phys Chem B 113:6378–6396. https://doi.org/10.1021/jp810292n
12. Klamt A (2011) The COSMO and COSMO-RS solvation models. WIREs Comput Mol Sci
1:699–709. https://doi.org/10.1002/wcms.56
13. Guerard JJ, Arey JS (2013) Critical evaluation of implicit solvent models for predicting aqueous
oxidation potentials of neutral organic compounds. J Chem Theory Comput 9:5046–5058.
https://doi.org/10.1021/ct4004433
14. Tsierkezos NG, Philippopoulos AI (2009) Studies of ion solvation and ion association of
n-tetrabutylammonium hexafluorophosphate and n-tetrabutylammonium tetraphenylborate in
various solvent. Fluid Phase Equilib 277:20–28. https://doi.org/10.1016/j.fluid.2008.11.004
15. Bao D, Millare B, Xia W, Steyer BG, Gerasimenko AA, Ferreira A, Contreras A, Vullev VI
(2009) Electrochemical oxidation of ferrocene: a strong dependence on the concentration of
the supporting electrolyte for nonpolar solvents. J Phys Chem A 113:1259–1267. https://doi.
org/10.1021/jp809105f
P. P. Roma´ nczyk and S. S. Kurek
Acknowledgements We thank Prof. Ewa Brocławik (Polish Academy of Sciences), Dr. Mariusz
Rado´ n (Jagiellonian University) and Klemens Noga (Academic Computer Center CYFRONET) for
a long-standing collaboration and very valuable, fruitful discussions. Support for this work from
the PL-Grid Infrastructure is gratefully acknowledged.
References
1. Baik M-H, Friesner RA (2002) Computing redox potentials in solution: density functional
theory as a tool for rational design of redox agents. J Phys Chem A 106:7407–7412. https://
doi.org/10.1021/jp025853n
2. Marenich AV, Ho J, Coote ML, Cramer CJ, Truhlar DG (2014) Computational electrochemistry: prediction of liquid-phase reduction potentials. Phys Chem Chem Phys 16:15068–15106.
https://doi.org/10.1039/C4CP01572J
3. Ho J, Coote ML, Cramer CJ, Truhlar DG (2015) Theoretical calculation of reduction potentials.
In: Hammerich O, Speiser B (eds) Organic electrochemistry, 5th edn. CRC Press, Boca Raton,
pp 229–259
4. Isse AA, Gennaro A (2010) Absolute potential of the standard hydrogen electrode and the
problem of interconversion of potentials in different solvents. J Phys Chem B 114:7894–7899.
https://doi.org/10.1021/jp100402x
5. Hofer TS, Hünenberger PH (2018) Absolute proton hydration free energy, surface potential
of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD
free-energy simulations of sodium and potassium hydration. J Chem Phys 148:222814. https://
doi.org/10.1063/1.5000799
6. Trasatti S (1986) The absolute electrode potential: an explanatory note. Pure Appl Chem
58:955–966. https://doi.org/10.1351/pac19865807095
7. Ho J (2015) Are thermodynamic cycles necessary for continuum solvent calculation of pKas
and reduction potentials? Phys Chem Chem Phys 17:2859–2868. https://doi.org/10.1039/
C4CP04538F
8. Roma´ nczyk PP, Rotko G, Kurek SS (2014) The redox potential of the phenyl radical/anion couple and the effect thereon of the lithium cation: a computational study. Electrochem Commun
48:21–23. https://doi.org/10.1016/j.elecom.2014.08.003
9. Wang LP, Van Voorhis T (2012) A polarizable QM/MM explicit solvent model for computational electrochemistry in water. J Chem Theory Comput 8:610–617. https://doi.org/10.1021/
ct200340x
10. Tomasi J, Persico M (1994) Molecular interactions in solution: an overview of methods based
on continuous distributions of the solvent. Chem Rev 94:2027–2094. https://doi.org/10.1021/
cr00031a013
11. Marenich AV, Cramer CJ, Truhlar DG (2009) Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and
atomic surface tensions. J Phys Chem B 113:6378–6396. https://doi.org/10.1021/jp810292n
12. Klamt A (2011) The COSMO and COSMO-RS solvation models. WIREs Comput Mol Sci
1:699–709. https://doi.org/10.1002/wcms.56
13. Guerard JJ, Arey JS (2013) Critical evaluation of implicit solvent models for predicting aqueous
oxidation potentials of neutral organic compounds. J Chem Theory Comput 9:5046–5058.
https://doi.org/10.1021/ct4004433
14. Tsierkezos NG, Philippopoulos AI (2009) Studies of ion solvation and ion association of
n-tetrabutylammonium hexafluorophosphate and n-tetrabutylammonium tetraphenylborate in
various solvent. Fluid Phase Equilib 277:20–28. https://doi.org/10.1016/j.fluid.2008.11.004
15. Bao D, Millare B, Xia W, Steyer BG, Gerasimenko AA, Ferreira A, Contreras A, Vullev VI
(2009) Electrochemical oxidation of ferrocene: a strong dependence on the concentration of
the supporting electrolyte for nonpolar solvents. J Phys Chem A 113:1259–1267. https://doi.
org/10.1021/jp809105f