Theoretical Modeling of Water Exchange on [Pd(H2O)4]2+, [Pt(H2O)4]2+, and trans-[PtCl2(H2O)2]

Inorganic Chemistry

Volumn 35, Issue 17, 1996, Pages 5019-5026

  Deeth, Robert J ^a   Elding, Lars I ^b  

^a UNIVERSITY OF WARWICK   (United Kingdom)

^b LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000814074     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic950335v     Document Type: Article

References (64)

1. Gröning, Ö.; Drakenberg, T.; Elding, L. I. Inorg. Chem. 1982, 21, 1820.
2. Helm, L.; Elding, L. I.; Merbach, A. E. Inorg. Chem. 1985, 24, 1719.
3. Tubino, M.; Merbach, A. E. Inorg. Chim. Acta 1983, 71, 149.
4. Pesek, J. J.; Mason, W. R. Inorg. Chem. 1983, 22, 2958.
5. Helm, L.; Elding, L. I.; Merbach, A. E. Helv. Chim. Acta 1984, 67, 1453.
6. Ducommun, Y.; Helm, L.; Merbach, A. E.; Hellquist, B.; Elding, L. I. Inorg. Chem. 1989, 28, 377.
7. Brønnum, B.; Johansen, H. S.; Skibsted, L. H. Acta Chem. Scand. 1989, 43, 975.
8. Gröning, Ö.; Elding, L. I. Inorg. Chem. 1989, 28, 3366.
9. Berger, J.; Kotowski, M.; van Eldik, R.; Frey, U.; Helm, L.; Merbach, A. E. Inorg. Chem. 1989, 28, 3759.
10. Helm, L.; Merbach, A. E.; Kotowski, M.; van Eldik, R. High Pressure Res. 1989, 2, 49.
11. Frey, U.; Helm, L.; Merbach, A. E.; Romeo, R. J. Am. Chem. Soc. 1989, 111, 8161.
12. Hallinan, N.; Besancon, V.; Forster, M.; Elbaze, G.; Ducommun, Y.; Merbach, A. E. Inorg. Chem. 1991, 30, 1112.
13. Frey, U.; Elmroth, S.; Moullet, B.; Elding, L. I.; Merbach, A. E. Inorg. Chem. 1991, 30, 5033.
14. Olsson, A.; Kofod, P. Inorg. Chem. 1992, 31, 183.
15. Olsson, A.; Roodt, A.; Bojczuk, M.; Heaton, B.; Elding, L. I. J. Chem. Soc., Dalton Trans. 1994, 3723.
16. Romeo, R.; Grassi, A.; Scolaro, L. M. Inorg. Chem. 1992, 31, 4383.
17. Elmroth, S.; Bugarcic, Z.; Elding, L. I. Inorg. Chem. 1992, 31, 3551.
18. Langford, C. H. Inorg. Chem. 1979, 18, 3288.
19. Swaddle, T. W. Inorg. Chem. 1983, 22, 2663.
20. Deeth, R. J. Struct. and Bonding 1995, 82, 1.
21. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
22. Snijders, J. G.; Vernooijs, P.; Baerends, E. J. At. Data Nucl. Data Tables 1981, 26, 483.
23. Vernooijs, P.; Snijders, G. P.; Baerends, E. J. Slater Type Basis Functions for the Whole Periodic System. Internal Report; Free University: Amsterdam, The Netherlands, 1981.
24. Slater, J. C. Adv. Quantum Chem. 1972, 6, 1.
25. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
26. Vosko, S. H.: Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
27. Becke, A. J. Chem. Phys. 1986, 84, 4524.
28. Perdew, J. P. Phys. Rev. 1986, B33, 8822.
29. Perdew, J. P. Phys. Rev. 1987, B34, 7406 (erratum).
30. Baerends, E. J.; Ellis, D. E.; Ros, P. Theor. Chim. Acta 1972, 27, 339.
31. Krijn, J.; Baerends, E. J. Fit Functions for the HFS Method. Internal Report; Free University: Amsterdam, The Netherlands, 1984.
32. Snijders, J. G.; Baerends, E. J. Mol. Phys. 1978, 36, 1789.
33. Snijders, J. G.; Baerends, E. J.; Ros, P. Mol. Phys. 1979, 38, 1909.
34. Nemesis v.2.0 is available from Oxford Molecular Ltd., Oxford, U.K.
35. Ohtaki, H.; Seki, H. J. Macromol. Sci. Chem. 1990, A27, 1305.
36. Deeth, R. J.; Hitchman, M. A. Inorg. Chem. 1986, 25, 1225.
37. Hellquist, B.; Bengtsson, L. A.; Holmberg, B.; Hedman, B.; Persson, I.; Elding, L. I. Acta Chem. Scand. 1991, 45, 449.
38. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; MacMillam: New York, 1982.
39. The Cambridge Structural Database and the Inorganic Crystal Structure Database were both accessed via the Chemical Database Service, EPSRC Daresbury Laboratory, Warrington, U.K.
40. Elding, L. I.; Oskarsson, Å. Inorg. Chim. Acta 1985, 103, 127.
41. Elding, L. I.; Noren, B.; Oskarsson, A. Inorg. Chim. Acta 1986, 114, 71.
42. Johnson, B. F. G.; Puga, J.; Raithby, P. R. Acta Crystallogr., Sect. B 1981, 37, 953.
43. Elding, L. I.; Oskarsson, Å. Inorg. Chim. Acta 1987, 130, 209.
44. Bengtsson, L. A.; Oskarsson, Å. Acta Chem. Scand. 1992, 46, 707.
45. Dasent, W. E. Inorganic Energetics, 2nd ed.; Cambridge University Press: Cambridge, U.K., 1982.
46. Connolly, M. L. Science 1983, 221, 709.
47. The SYBYL molecular modeling package (v6.0 was used here) is available from TRIPOS Associates, St. Louis, Mo.
48. Warshel, A.; Chu, Z. T. ACS Symp. Ser. 1994, 568, 71.
49. Munozpaez, A.; Pappalard, R. R.; Marcos, E. S. J. Am. Chem. Soc. 1995, 117, 11710.
50. Åkessön, R.; Pettersson, L. G. M.; Sandstrom, M.; Siegbahn, P. E. M.; Wahlgren, U. J. Phys. Chem. 1993, 97, 3765.
51. Åkesson, R.; Pettersson, L. G. M.; Sandström, M.; Wahlgren, U. J. Am. Chem. Soc. 1994, 116, 8705.
52. Ducommun, Y.; Merbach, A. E. In Inorganic High Pressure Chemistry, Kinetics and Mechanisms; van Eldik, R., Ed.; Elsevier: Amsterdam, The Netherlands, 1986.
53. van Eldik, R. In Inorganic High Pressure Chemistry, Kinetics and Mechanisms; van Eldik, R., Ed.; Elsevier; Amsterdam, The Netherlands, 1986; Chapters 1 and 8.
54. van Eldik, R.; Cohen, H.; Meyerstein, D. Inorg. Chem. 1994, 33, 1566.
55. Hartmann, M.; Clark, T.; van Eldik, R. Inorganic Reaction Mechanisms Meeting; Strasbourg, 1996.
56. Stanton, R. E.; McIver, J. W. J. Am. Chem. Soc. 1975, 97, 3632.
57. Burton, V. J.; Deeth, R. J.; Kemp, C. M: Gilbert, P. J. J. Am. Chem. Soc. 1995, 177, 8407.
58. Li, J.; Schreckenbach, G.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 486.
59. Bray, M. R.; Deeth, R. J.; Paget, V. J.; Sheen, P. D. Int. J. Quant. Chem., in press.
60. Gerloch, M. Chemom. Intell. Lab. Sys. 1991, 10, 229.
61. Deeth, R. J. J. Phys. Chem. 1993, 97, 11625.
62. Deeth, R. J.; Gerloch, M. Inorg. Chem. 1985, 24, 4490.
63. Muguruma, C.; Koga, N.; Kitaura, K.; Morokuma, K. J. Chem. Phys. 1995, 103, 9274.
64. 2+ fragment to its ground state configuration.