Trivalent ion hydrolysis reactions: A linear free-energy relationship based on density functional electronic structure calculations [9]

Journal of the American Chemical Society

Volumn 121, Issue 13, 1999, Pages 3234-3235

  Rustad, James R ^a   Dixon, David A ^a   Rosso, Kevin M ^a   Felmy, Andrew R ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

METAL ION;

CHEMICAL STRUCTURE; COVALENT BOND; ELECTRON TRANSPORT; HYDROLYSIS; LETTER; PROTON TRANSPORT; QUANTUM MECHANICS; SOLVATION;

EID: 0033531629     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja984217t     Document Type: Letter

References (50)

1. Nordin, J. P.; Sullivan, D. J.; Phillips, B. L.; Casey, W. H. Inorg. Chem. 1998, 37, 4760.
2. (a) Sedlak, D. L.; Chan, P. G. Geochim. Cosmochim. Acta 1997, 61, 2185.
3. (b) Fendorf, S. E.; Li, G. Environ. Sci. Technol. 1996, 30, 1614-1617.
4. (c) Eary, L. E.; Rai, D. Am. J. Sci. 1989, 289, 180.
5. Baes, C. F.; Mesmer, R. E. Hydrolysis of Cations; Robert E. Krieger Publishing Company: Malabar, FL, 1976; (a) Chapter 13, (b) p 320, (c) p 398.
6. (a) Barnum, D. W. Inorg. Chem. 1983, 22, 2297.
7. (b) Brown, P. L.; Sylva, R. N.; Ellis, J. J. Chem. Soc., Dalton Trans. 1985, 723.
8. (c) Henry, M.; Jolivet, J. P.; Livage, J. Struct. Bonding 1992, 77, 153-206.
9. Richens, D. T. The chemistry of aquo ions; John Wiley and Sons: New York, 1997; (a) pp 50-53, (b) p 147, (c) pp 8-9.
10. Huheey, J. E. Inorganic Chemistry, 3rd ed.; Harper and Row: New York, 1983; pp 294-296.
11. 11 therefore refers to the first hydrolysis constant of the mononuclear species.
12. Brown, P. L.; Sylva, R. N.; Ellis, J. J. Chem. Soc., Dalton Trans. 1985, 723.
13. (a) Bleam, W. F. J. Colloid Interface Sci. 1993, 159, 312.
14. (b) Hiemstra, T.; Venema, P.; Van Riemsdijk, W. H. J. Colloid Interface Sci. 1996, 184, 680.
15. (a) Rustad, J. R.; Hay, B. P.; Halley, J. W. J. Chem. Phys. 1995, 102, 427.
16. (b) Rustad, J. R.; Hay, B. P. Geochim. Cosmochim. Acta 1995, 59, 1251.
17. (c) Martin, R. L.; Hay, P. J.; Pratt, L. R. J. Phys. Chem. A 1998, 102, 3565.
18. (a) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
19. (b) Labanowski, J., Andzelm, J., Eds.; Density Functional Methods in Chemistry: Springer-Verlag: New York, 1991.
20. Sosa, C.; Andzelm, J.; Elkin, B. C.; Wimmer, E.; Dobbs, K. D.; Dixon, D. A. J. Phys. Chem. 1992, 96, 6630.
21. Ziegler, T. Chem. Rev. 1991, 91, 651.
22. (a) Hartmann, M.; Clark, T.; van Eldik, R. J. Am. Chem. Soc. 1997, 119, 7843.
23. (b) Kowall, Th.; Caravan, P.; Bourgeois, H.; Helm, L.; Rotzinger, F. P.; Merbach, A. E. J. Am. Chem. Soc. 1998, 120, 6569.
24. (c) Pavlov, M. Siegbahn, P. E. M.; Sandstrom, M. J. Phys. Chem. 1998, 102, 219.
25. (a) Chang, C. M.; Wang, M. K. J. Mol. Struct. (THEOCHEM) 1997, 417, 237.
26. (b) Chang, C. M.; Wang, M. K. Chem. Phys. Lett. 1998, 286, 46.
27. (a) Omaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
28. (b) Kanno, H.; Yamaguchi, T.; Ohtaki, H. J. Phys. Chem. 1989, 93, 1695.
29. (c) Yamaguchi, T.; Niihara, M.; Takamuku, T.; Wakita, H.; Kanno, H. Chem. Phys. Lett. 1997, 274, 485.
30. (d) Cabaco, M.; Marques, M. A.; Marques, M. I. de B.; Bushnell-Wye, G.; Costa, M. M.; de Almeida, M. J.; Andrade, L. C. J. Phys.: Condens. Matter 1995, 7, 7409.
31. (a) Andzelm, J.; Wimmer, E.; Salahub, D. R. In The Challenge of d and f Electrons: Theory and Computation; Salahub, D. R., Zerner, M. C., Eds.; ACS Symposium Series, No. 394, American Chemical Society: Washington DC, 1989; p 228.
32. (b) Andzelm, J. In Density Functional Theory in Chemistry; Labanowski, J., Andzelm, J., Eds.; Springer-Verlag: New York, 1991; p 155.
33. (c) Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280. DGauss: DGauss is a density functional program which is part of Unichem and is available from Oxford Molecular.
34. Exchange functional taken from (a) Slater J. C. Phys. Rev. 1951, 81, 385.
35. (b) Slater J. C. Adv. Quantum Chem. 1972, 6, 1.
36. (c) Slater J. C. Symmetry and Energy Bands in Crystals; Dover: 1972. Correlation functional taken from Vosko, S. J.; Wilk, L.; Nusiar, M. Can. J. Phys. 1980, 58, 1200.
37. (c) Slater J. C. Symmetry and Energy Bands in Crystals; Dover: 1972. Correlation functional taken from Vosko, S. J.; Wilk, L.; Nusiar, M. Can. J. Phys. 1980, 58, 1200.
38. Becke, A. D. Phvs. Rev. A 1988, 38, 3098.
39. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
40. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
41. Akesson, R.; Pettersson, L. G. M.; Sandstrom, M.; Wahlgren, U. J. Am. Chem. Soc. 1994, 116, 8691.
42. (a) Beattie, J. K.; Best, S. P.; Skelton, B. W.; White, A. H. J. Chem. Soc., Dalton Trans. 1981, 2105.
43. (b) Sygusch, J. Acta Crystallogr. B 1974, 30, 662.
44. (c) Beattie, J. K.; Best, S. P.; Moore, F. H.; Skelton, B. W.; White, A. H. Aust. J. Chem. 1993, 46, 1337.
45. (d) Best, S. P.; Bruce-Forsyth, J. J. Chem. Soc., Dalton Trans. 1990, 395.
46. (e) Harrowfield, J. McB.; Kepert, D. L.; Patrick, J. M.; White, A. H. Aust. J. Chem. 1983, 36, 483.
47. Wasserman, E.; Rustad, J. R.; Xantheas, S. S. J. Chem. Phys. 1997, 106, 9769.
48. Smith, R. M.; Martell, A. E. Critical Stability Constants. Volume 4: Inorganic Complexes: Plenum Press: New York, 1976.
49. Ruiz, J. M.; McAdon, M. H.; Garces, J. M. J. Phys. Chem. B 1997, 101, 1733.
50. Siskos, P. A.; Peterson, N. C.; Huie, R. E. Inorg. Chem. 1984, 23, 1134.