Single-ion reorganization free energy of aqueous Ru(bpy)3 2+/3+ and Ru(H2O)6 2+/3+ from photoemission spectroscopy and density functional molecular dynamics simulation

Journal of the American Chemical Society

Volumn 131, Issue 44, 2009, Pages 16127-16137

  Seidel, Robert ^a   Faubel, Manfred ^b   Winter, Bernd ^b   Blumberger, Jochen ^c  

^a HAHN MEITNER INSTITUT   (Germany)

^b MAX PLANCK INSTITUTE FOR DYNAMICS AND SELF ORGANIZATION   (Germany)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; COMPUTATION THEORY; CONTINUUM MECHANICS; FREE ENERGY; HYDROPHOBICITY; IONIZATION POTENTIAL; METAL IONS; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; PHOTOELECTRON SPECTROSCOPY; PHOTOELECTRONS; PHOTONS; REDOX REACTIONS; RUTHENIUM COMPOUNDS; SOLUTIONS; TRANSITION METALS;

COMPUTATIONAL APPROACH; HIGHEST MOLECULAR ORBITALS; HYDROPHOBIC CAVITIES; MOLECULAR DYNAMICS CALCULATION; MOLECULAR DYNAMICS SIMULATIONS; PHOTOELECTRON SPECTRUM; SPECTROSCOPY MEASUREMENTS; VERTICAL IONIZATION ENERGY;

NITROGEN COMPOUNDS;

BIPYRIDINE; LIGAND; RUTHENIUM; TRANSITION ELEMENT;

ARTICLE; CHEMICAL BOND; CONTROLLED STUDY; HYDROPHOBICITY; MOLECULAR DYNAMICS; OXIDATION REDUCTION POTENTIAL; OXIDATION REDUCTION REACTION; SIMULATION; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 70450187414     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9047834     Document Type: Article

References (53)

1. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics, 75th ed.; CRC Press: Boca Raton, FL, 1995.
2. Winter, B.; Faubel, M. Chem. Rev. 2006, 106, 1176.
3. Jagoda-Cwiklik, B.; Slavicek, P.; Cwiklik, L.; Nolting, D.; Winter, B.; Jungwirth, P. J. Phys. Chem. A 2008, 112, 3499.
4. Delahay, P.; von Burg, K.; Dziedzic, A. Chem. Phys. Lett. 1981, 79, 157.
5. Delahay, P. Chem. Phys. Lett. 1982, 90, 425.
6. Delahay, P. Acc. Chem. Res. 1982, 15, 40.
7. Delahay, P.; Dziedzic, A. J. Chem. Phys. 1984, 80, 5793.
8. Watanabe, I.; Ono, K.; Ikeda, S. Bull. Chem. Soc. Jpn. 1991, 64, 352.
9. Faubel, M. In Photoionization and photodetachment; Ng, C. Y., Ed.; World Scientific: Singapore, 2000; Vol.10A, Part 1, p 634.
10. Winter, B.; Weber, R.; Hertel, I.; Faubel, M.; Jungwirth, P.; Brown, E.; Bradforth, S. J. Am. Chem. Soc. 2005, 127, 7203.
11. Winter, B.; Faubel, M.; Hertel, I.; Pettenkofer, C.; Bradforth, S.; Jagoda-Cwiklik, B.; Cwiklik, L.; Jungwirth, P. J. Am. Chem. Soc. 2006, 128, 3864.
12. Jagoda-Cwiklik, B.; Slavicek, P.; Nolting, D.; Winter, B.; Jungwirth, P. J. Phys. Chem. B 2008, 112, 7355.
13. Blumberger, J.; Bernasconi, L.; Tavernelli, I.; Vuilleumier, R.; Sprik, M. J. Am. Chem. Soc. 2004, 126, 3928.
14. Blumberger, J.; Tavernelli, I.; Klein, M. L.; Sprik, M. J. Chem. Phys. 2006, 124, 64507.
15. Blumberger, J. J. Am. Chem. Soc. 2008, 130, 16065.
16. Blumberger, J.; Sprik, M. J. Phys. Chem. B 2005, 109, 6793.
17. Blumberger, J.; Sprik, M. Theor. Chem. Acc. 2006, 115, 113.
18. Tateyama, Y.; Blumberger, J.; Sprik, M.; Tavernelli, I. J. Chem. Phys. 2005, 122, 234505.
19. Tateyama, Y.; Blumberger, J.; Ohno, T.; Sprik, M. J. Chem. Phys. 2007, 126, 204506.
20. Blumberger, J. Phys. Chem. Chem. Phys. 2008, 10, 5651.
21. Marcus, R. A. J. Chem. Phys. 1965, 43, 679.
22. Warshel, A. J. Phys. Chem. 1982, 86, 2218.
23. Tachiya, M. J. Phys. Chem. 1989, 93, 7050.
24. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
25. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
26. Lee, C.; Yang, W.; Parr, R. Phys. Rev. B 1988, 37, 785.
27. Becke, A. J. Chem. Phys. 1993, 98, 5648.
28. Frisch, M. J.; et al. Gaussian 03, Revision C.01; Gaussian, Inc.: Wallingford, CT, 2004.
29. Quickstep, CP2K Developers Group, http://www.cp2k.berlios.de.
30. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703.
31. Case, D. A.; et al. AMBER 9; University of California: San Francisco, 2006.
32. Caldwell, J. W.; Kollman, P. A. J. Phys. Chem. 1995, 99, 6208.
33. Blumberger, J.; Lamoureux, G. Mol. Phys. 2008, 106, 1597.
34. Winter, B.; Weber, R.; Widdra, W.; Dittmar, M.; Faubel, M.; Hertel, I. V. J. Phys. Chem. A 2004, 108, 2625.
35. Lewis, A.; Bumpus, J. A.; Truhlar, D. G.; Cramer, C. J. J. Chem. Educ. 2004, 81, 596.
36. Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. H.; Earhart, A. D.; Coe, J. V.; Tuttle, T. R. J. Phys. Chem. A 1998, 102, 7787.
37. Weber, R.; Winter, B.; Schmidt, P. M.; Widdra, W.; Hertel, I. V.; Dittmar, M.; Faubel, M. J. Phys. Chem. B 2004, 108, 4729.
38. Biner, M.; Büergi, H.-B.; Ludi, A.; Röhr, C. J. Am. Chem. Soc. 1992, 114, 5197.
39. Bernhard, P.; Bürgi, H.-B.; Hauser, J.; Lehmann, H.; Ludi, A. Inorg. Chem. 1982, 21, 3936.
40. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
41. Jaque, P.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. C 2007, 111, 5783.
42. deLeeuw, S. W.; Perram, J. W.; Smith, E. R. Proc. R. Soc. A 1980, 373, 27.
43. Kleinman, L. Phys. Rev. B 1981, 24, 7412.
44. Asthagiri, D.; Pratt, L. R.; Ashbaugh, H. S. J. Chem. Phys. 2003, 119, 2702.
45. Hunt, P.; Sprik, M. Chem. Phys. Chem. 2005, 6, 1805.
46. Leung, K.; Marsman, M. J. Chem. Phys. 2007, 127, 154722.
47. Sulpizi, M.; Sprik, M. Phys. Chem. Chem. Phys. 2008, 10, 5238.
48. Adriaanse, C.; Sulpizi, M.; VandeVondele, J.; Sprik, M. J. Am. Chem. Soc. 2009, 131, 6046.
49. Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101.
50. Almbladh, C. O.; von Barth, U. Phys. Rev. B 1985, 31, 3231.
51. Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. J. Chem. Phys. 2002, 116, 1760.
52. Hunt, P.; Sprik, M.; Vuilleumier, R. Chem. Phys. Lett. 2003, 376, 68.
53. Brunschwig, B. S.; Creutz, C.; McCartney, D. H.; Sham, T.-K.; Sutin, N. Faraday Discuss. Chem. Soc. 1982, 74, 113.