Computing redox potentials in solution: Density functional theory as a tool for rational design of redox agents

Journal of Physical Chemistry A

Volumn 106, Issue 32, 2002, Pages 7407-7412

  Baik, Mu Hyun ^a   Friesner, Richard A ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

REDOX POTENTIAL;

COMPUTATIONAL METHODS; ELECTRIC POTENTIAL; ELECTROCHEMISTRY; MOLECULES; ORGANOMETALLICS; PROBABILITY DENSITY FUNCTION;

REDOX REACTIONS;

EID: 0037104761     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp025853n     Document Type: Article

References (46)

1. Milazzo, G.; Caroli, S. Tables of Standard Electrode Potentials; Wiley: New York, 1977.
2. Bard, A.J.; Parsons, R.; Jordan, J. Standard Potentials in Aqueous Solution; M. Dekker: New York, 1985.
3. Antelman, M.S. The Encyclopedia of Chemical Electrode Potentials; Plenum Press: New York, 1982.
4. Bard, A.J.; Faulkner, L.R. Electrochemical Methods; John Wiley & Sons: New York, 1980.
5. Balzani, V.; Juris, A.; Venturi, M.; Campagna, S.; Serroni, S. Chem. Rev. 1996, 96, 759.
6. Astruc, D. Electron Transfer and Radical Processes in Transition-Metal Complexes; VCH: New York, 1995.
7. Messerschmidt, A.; Huber, R.; Poulos, T.; Wieghardt, K. Handbook of Metalloproteins; John Wiley & Sons, Ltd: Chichester, U.K., 2001.
8. Feig, A.L.; Lippard, S.J. Chem. Rev. 1994, 94, 759.
9. Baik, M.-H.; Silverman, J.S.; Yang, I.V.; Ropp, P.A.; Szalai, V.A.; Yang, W.T.; Thorp, H.H. J. Phys. Chem. B 2001, 105, 6437.
10. Gill, P.M.W.; Johnson, B.G.; Pople, J.A.; Frisch, M.J. Int. J. Quantum Chem.: Quantum Chem. Symp. 1992, 26, 319.
11. Parr, R.G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
12. Ziegler, T. Chem. Rev. 1991, 91, 651.
13. Slater, J.C. Quantum Theory of Molecules and Solids, Vol. 4: The Self-Consistent Field for Molecules and Solids; McGraw-Hill: New York, 1974.
14. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
15. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
16. Lee, C.T.; Yang, W.T.; Parr, R.G. Phys. Rep. B 1988, 37, 785.
17. Vosko, S.H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
18. Friedrichs, M.; Zhou, R.H.; Edinger, S.R.; Friesner, R.A. J. Phys. Chem. B 1999, 103, 3057.
19. Edinger, S.R.; Cortis, C.; Shenkin, P.S.; Friesner, R.A. J. Phys. Chem. B 1997, 101, 1190.
20. Marten, B.; Kim, K.; Cortis, C.; Friesner, R.A.; Murphy, R.B.; Ringnalda, M.N.; Sitkoff, D.; Honig, B. J. Phys. Chem. 1996, 100, 11775.
21. Cramer, C.J., Truhlar, D.G., Eds. Structure and Reactivity in Aqueous Solution; ACS Symposium Series 568; American Chemical Society: Washington, DC, 1994.
22. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
23. Cramer, C.J.; Truhlar, D.G. Chem. Rev. 1999, 99, 2161.
24. Patterson, E.V.; Cramer, C.J.; Truhlar, D.G. J. Am. Chem. Soc. 2001, 123, 2025.
25. Winget, P.; Weber, E.J.; Cramer, C.J.; Truhlar, D.G. Phys. Chem. Chem. Phys. 2000, 2, 1231.
26. Stevens, N.P.C.; Gooch, K.A.; Fisher, A.C. J. Phys. Chem. B 2000, 104, 1241.
27. Qiu, F.L.; Williams, N.A.; Fisher, A.C. Electrochem. Commun. 1999, 1, 124.
28. Fulian, Q.; Fisher, A.C. J. Phys. Chem. B 1998, 102, 9647.
29. Balk, M.-H.; Ziegler, T.; Schauer, C.K. J. Am. Chem. Soc. 2000, 122, 9143.
30. Ni, Y.Z.; Rulkens, R.; Manners, I. J. Am. Chem. Soc. 1996, 118, 4102.
31. Foucher, D.A.; Ziembinski, R.; Tang, B.Z.; Macdonald, P.M.; Massey, J.; Jaeger, C.R.; Vancso, G.J.; Manners, I. Macromolecules 1993, 26, 2878.
32. Schoonover, J.R.; Ni, J.F.; Roecker, L.; Whiter, P.S.; Meyer, T. J. Inorg. Chem. 1996, 35, 5885.
33. Hurst, J.K.; Zhou, J.Z.; Lei, Y.B. Inorg. Chem. 1992, 31, 1010.
34. Geselowitz, D.; Meyer, T.J. Inorg. Chem. 1990, 29, 3894.
35. Ruttinger, W.; Dismukes, G.C. Chem. Rev. 1997, 97, 1.
36. p = heat capacity.
37. Rashin, A.A.; Honig, B. J. Phys. Chem. 1985, 89, 5588.
38. Jaguar 4.1; Schrödinger, Inc.: Portland, OR, 2000.
39. Hay, P.J.; Wadt, W.R. J. Chem. Phys. 1985, 82, 270.
40. Wadt, W.R.; Hay, P.J. J. Chem. Phys. 1985, 82, 284.
41. Hay, P.J.; Wadt, W.R. J. Chem. Phys. 1985, 82, 299.
42. Dunning, T.H. J. Chem. Phys. 1989, 90, 1007.
43. x-a 63-atom molecule-was technically demanding. Each calculation required ∼40 days of CPU time on a Pentium-III/1.2 GHz workstation (Solaris 8).
44. Lide, D.R. Handbook of Chemistry and Physics, 74th ed.; CRC Press: Boca Raton, FL, 1994.
45. Reiss, H.; Heller, A. J. Phys. Chem. 1985, 89, 4207.
46. Alternatively, one could envision partitioning the free energy of solvation into its enthalpic and entropic part and adding only the solvation enthalpy, which would give a physically meaningful term. However, such a partitioning is highly nontrivial and not possible in the continuum solvation model framework.