Raman Spectroscopic measurements of scandium(III) hydration in aqueous perchlorate solution and ab initio molecular orbital studies of scandium(III) water clusters: Does Sc(III) occur as a hexaaqua complex?

Journal of Physical Chemistry A

Volumn 104, Issue 8, 2000, Pages 1627-1639

  Rudolph, Wolfram W ^a   Pye, Cory C ^b  

^a UNIVERSITY HOSPITAL CARL GUSTAV CARUS   (Germany)

^b SAINT MARY S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001305853     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9916541     Document Type: Article

References (77)

1. Burgess, J. Metal Ions in Solution; E. Horwood: Chichester, 1978; pp 137-159.
2. Marcus, Y. Chem. Rev. 1988, 88, 1475-1498.
3. (a) Kanno, H.; Yamaguchi, T.; Ohtaki, H. J. Phys. Chem. 1989, 93, 1695-1697.
4. (b) Kanno, H.; Yoshimura, Y. J. Alloys Compd. 1995, 225, 253-256.
5. Yamaguchi, Y.; Niihara, M.; Takamuku, T.; Wakita, H.; Kanno, H.Chem. Phys. Lett. 1997, 274, 485-490.
6. Gmelins Handbuch der anorganischen Chemie, Scandium (System Nr. 39); Verlag Chemie: Weinheim/Bergstrasse, 1973; Part A2, p 47 and references therein. The following crystallographic values of the ionic radius were given. The ionic radius of Sc(III) was mostly recognized for compounds with oxygen, and a value of 0.83 and 0.68 Å was given in the older literature, for example: Strunz, H.; Tennyson, C. Mineralogische Tabellen, 5th ed.; Leipzig, 1970; p 331, 387. Newer results on synthetic compounds show, that a smaller ionic radius of 0.73 Å has to be taken. Compare, for example: Fondel, C. Z. Kristallogr. 1968, 127, 121-138. On the other hand, in the well-known inorganic text by Cotton and Wilkinson (Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; Wiley: New York, 1988; p 973) a value of 0.68 Å is given for the ionic radius for Sc(III).
7. Gmelins Handbuch der anorganischen Chemie, Scandium (System Nr. 39); Verlag Chemie: Weinheim/Bergstrasse, 1973; Part A2, p 47 and references therein. The following crystallographic values of the ionic radius were given. The ionic radius of Sc(III) was mostly recognized for compounds with oxygen, and a value of 0.83 and 0.68 Å was given in the older literature, for example: Strunz, H.; Tennyson, C. Mineralogische Tabellen, 5th ed.; Leipzig, 1970; p 331, 387. Newer results on synthetic compounds show, that a smaller ionic radius of 0.73 Å has to be taken. Compare, for example: Fondel, C. Z. Kristallogr. 1968, 127, 121-138. On the other hand, in the well-known inorganic text by Cotton and Wilkinson (Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; Wiley: New York, 1988; p 973) a value of 0.68 Å is given for the ionic radius for Sc(III).
8. Gmelins Handbuch der anorganischen Chemie, Scandium (System Nr. 39); Verlag Chemie: Weinheim/Bergstrasse, 1973; Part A2, p 47 and references therein. The following crystallographic values of the ionic radius were given. The ionic radius of Sc(III) was mostly recognized for compounds with oxygen, and a value of 0.83 and 0.68 Å was given in the older literature, for example: Strunz, H.; Tennyson, C. Mineralogische Tabellen, 5th ed.; Leipzig, 1970; p 331, 387. Newer results on synthetic compounds show, that a smaller ionic radius of 0.73 Å has to be taken. Compare, for example: Fondel, C. Z. Kristallogr. 1968, 127, 121-138. On the other hand, in the well-known inorganic text by Cotton and Wilkinson (Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; Wiley: New York, 1988; p 973) a value of 0.68 Å is given for the ionic radius for Sc(III).
9. Gmelins Handbuch der anorganischen Chemie, Scandium (System Nr. 39); Verlag Chemie: Weinheim/Bergstrasse, 1973; Part A2, p 47 and references therein. The following crystallographic values of the ionic radius were given. The ionic radius of Sc(III) was mostly recognized for compounds with oxygen, and a value of 0.83 and 0.68 Å was given in the older literature, for example: Strunz, H.; Tennyson, C. Mineralogische Tabellen, 5th ed.; Leipzig, 1970; p 331, 387. Newer results on synthetic compounds show, that a smaller ionic radius of 0.73 Å has to be taken. Compare, for example: Fondel, C. Z. Kristallogr. 1968, 127, 121-138. On the other hand, in the well-known inorganic text by Cotton and Wilkinson (Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; Wiley: New York, 1988; p 973) a value of 0.68 Å is given for the ionic radius for Sc(III).
10. Valkonen, J. Ann. Acad. Sci. Fenn., Ser A2 1979, 188, 36.
11. Casterlliani, C. B.; Carugo, O.; Giusti, M.; Sardone, N. Eur. J. Solid State Inorg. Chem. 1995, 32, 1089-1099.
12. Fratiello, A.; Lee, R. E.; Schuster, R. E. Inorg. Chem. 1970, 9, 391-392.
13. Rudolph, W. W.; Brooker, M. H.; Pye, C. C. J. Phys. Chem. 1995, 99, 3793-3797.
14. Moskovits, M. Proceedings of the Fifth International Conference on Roman Spectroscopy; Freiburg, Germany, 2-8 September, 1976; p 768-769. Michaellian, K. H.; Moskovits, M. Nature 1978, 273, 135-136.
15. Moskovits, M. Proceedings of the Fifth International Conference on Roman Spectroscopy; Freiburg, Germany, 2-8 September, 1976; p 768-769. Michaellian, K. H.; Moskovits, M. Nature 1978, 273, 135-136.
16. Nash, C. P.; Donnelly, T. C.; Rock, P. A. J. Sol. Chem. 1977, 6, 663-670.
17. Bulmer, J. T.; Irish, D. E.; Oedberg, L. Can. J. Chem. 1975, 53, 3806-3811.
18. Irish, D. E.; Jarv, T. Chem. Soc. Faraday Discuss. 1978, 64, 95 and 120.
19. Rull, F.; Balarev, Ch.; Alvarez, J. L.; Sobron, F.; Rodriguez, A. J. Raman Spectrosc. 1994, 25, 933-941.
20. Walrafen, G. E. J. Chem. Phys. 1962, 36, 1035-1042; 1966, 44, 1546-1558.
21. Walrafen, G. E. J. Chem. Phys. 1962, 36, 1035-1042; 1966, 44, 1546-1558.
22. (a) Rudolph, W. Z. Phys. Chem., 1996, 194, 73-95.
23. (b) Rudolph, W. W.; Brooker, M. H.; Tremaine, P. R. Z. Phys. Chem. 1999, 209, 181-207.
24. Brooker, M. H.; Faurskov Nielsen, O.; Praestgaard, E. J. Raman Spectrosc. 1988, 19, 71-78.
25. Högfeldt, E. Stability Constants of Metal-Ion Complexes; Pergamon Press: Oxford, 1982; , Part A, p 204.
26. (a) Pye, C. C.; Rudolph, W.; Poirier, R. A. J. Phys. Chem. 1996, 100, 601-605.
27. (b) Pye, C. C. Int. J. Quantum Chem. 2000, 76, 62-76.
28. (a) Rudolph, W. W.; Pye, C. C. J. Phys. Chem. B 1998, 102, 3564-3573.
29. (b) Pye, C. C.; Rudolph, W. W. J. Phys. Chem. A 1998, 102, 9933-9943.
30. (c) Rudolph, W. W.; Pye, C. C. Phys. Chem. Chem. Phys., 1999, 1, 4583-4593.
31. Vogel, A. I.; A Text-Book of Quantitative Inorganic Analysis, 3rd ed.; Longman: London, 1961; p 415.
32. Harris, W. E.; Kratochvil, B. An Introduction to Chemical Analysis; Saunders College Publishing: Philadelphia, 1981; p 75 and 203.
33. Brown, P. L.; Ellis, J. Sylva, R. N. J. Chem. Soc., Dalton Trans. 1983, 35-36.
34. Cole, D. L.; Rich, L. D.; Owen, J. D.; Eyring, E. M. Inorg. Chem. 1969, 8, 682-685.
35. (a) Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys. 1969, 51, 2657-2664.
36. (b) Pietro, W. J.; Hehre, W. J.; J. Comput. Chem. 1983, 4, 241-251.
37. (a) Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939-947.
38. (b) Dobbs, K. D.; Hehre, W. J. J. Comput. Chem. 1987, 8, 880-893.
39. (a) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261.
40. (b) Hariharan, P. C.; Pople, J. A.; Theor. Chim. Acta (Berlin) 1973, 28, 213-222.
41. Huzinaga, S. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1985.
42. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92/DFT, revision F.4; Gaussian, Inc.: Pittsburgh, PA, 1993.
43. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, version 3.1.
44. Rudolph, W. W.; Pye, C. C. Z. Phys. Chem. 1999, 209, 243-258.
45. Adams, D. M. Metal-Ligand vibrations and related vibrations; E. Arnold: London, 1967.
46. (a) Rudolph, W. Diploma Thesis, Mining Academy Freiberg, Department of Inorganic and Inorganic-Technical Chemistry, Freiberg/Saxony, 1979.
47. (b) Rudolph, W.; Schönherr, S. Z. Phys. Chem. (Leipzig) 1989, 270, 1121-1134.
48. (c) Rudolph, W.; Schönherr, S. Z. Phys. Chem. (München) 1991, 172, 31-48.
49. (d) Rudolph, W.; Schönherr, S. Z. Phys. Chem. (München) 1991, 173, 167-177.
50. Gmelins Handbuch der anorganischen Chemie, Seltenerdelemente, Teil C5, Sc, Y, La, und Lanthanide (System Nr. 39); Verlag Chemie: Weinheim/Bergstrasse, 1977; pp 235-238 and references therein.
51. +(3-n), respectively. A more recent Raman study on aqueous solutions of Al(III), Ga(III), and In(III) in both the liquid and glassy state is given by (a) Kanno, H.; Hiraishi, J. Mem. Defense Acad. Jpn. 1987, 11-27. (b) Kanno, H.; Hiraishi, J. Chem. Phys. Lett. 1979, 68, 46-48.
52. +(3-n), respectively. A more recent Raman study on aqueous solutions of Al(III), Ga(III), and In(III) in both the liquid and glassy state is given by (a) Kanno, H.; Hiraishi, J. Mem. Defense Acad. Jpn. 1987, 11-27. (b) Kanno, H.; Hiraishi, J. Chem. Phys. Lett. 1979, 68, 46-48.
53. +(3-n), respectively. A more recent Raman study on aqueous solutions of Al(III), Ga(III), and In(III) in both the liquid and glassy state is given by (a) Kanno, H.; Hiraishi, J. Mem. Defense Acad. Jpn. 1987, 11-27. (b) Kanno, H.; Hiraishi, J. Chem. Phys. Lett. 1979, 68, 46-48.
54. Paul, A. D. J. Phys. Chem. 1962, 66, 1248-1252.
55. Reed, G. L.; Sutton, K. J. Morris, D. F. C. J. Inorg. Nucl. Chem. 1964, 26, 1227-1231.
56. Samodelov, A. P. Radiokhimia 1964, 6, 568-581.
57. Kraus, K. A.; Nelson, F.; Smith, G. W. J. Phys. Chem. 1954, 58, 11-17.
58. Šmirous, F.; Celeda, J. Palek, M.; Collect. Czech. Chem. Commun. 1971, 36, 3891-3899.
59. (a) Rudolph, W. W.; Irmer, G. J. Solution Chem. 1994, 23, 663-684.
60. (b) Rudolph, W. W.; Brooker, M. H.; Tremaine, P. R. J. Solution Chem. 1997, 26, 757-777.
61. (c) Rudolph, W. W. Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 183-196.
62. (d) Rudolph, W. W. J. Chem. Soc., Faraday Trans. 1998, 92, 489-500.
63. Diaz-Moreno, S.; Muñoz-Páez, A.; Martinez, J. M.; Pappalardo, R. R.; Marcos, E. S. J. Am. Chem. Soc. 1996, 118, 12654-12664.
64. Rudolph, W. W. Z. Phys. Chem. 2000, 215, in press.
65. Åkesson, R.; Pettersson, L. G.; Sandström, M.; Wahlgren, U. J. Am. Chem. Soc. 1994, 116, 8691-8704; 1994, 116, 8704-8713.
66. Åkesson, R.; Pettersson, L. G.; Sandström, M.; Wahlgren, U. J. Am. Chem. Soc. 1994, 116, 8691-8704; 1994, 116, 8704-8713.
67. Rotzinger, F. P. J. Am. Chem. Soc. 1997, 119, 5230-5238.
68. Glendening, E. D.; Feller, D. J. Phys. Chem., 1996, 100, 4790-4797.
69. Hartmann, M.; Clark, T.; van Eldik, R. J. Am. Chem. Soc. 1997, 119, 7843-7850.
70. Rudolph, W. W.; Pye, C. C. Memorial University of Newfoundland, Department of Chemistry, 1995, unpublished material. Pye, C. C. Ph.D. Thesis, Memorial University of Newfoundland, Department of Chemistry, 1997.
71. -1 higher than the measured one (Jones, L. H. Inorganic Vibrational Spectroscopy; Marcel Dekker: New York, 1971; Vol. 1, Chapter 1). The anharmonicity cannot be the deeper reason for the above-described deviation.
72. Muñoz-Páez, A.; Pappalardo, R. R. Marcos, E. S. J. Am. Chem. Soc. 1995, 117, 11710-11720. Muñoz-Páez, A.; Diaz, S. Perez, P. J. Martin-Zamora, M. E.; Martinez, J. M.; Pappalardo, R. R.; Marcos, E. S. Physica B 1995, 208/209, 395-397.
73. Muñoz-Páez, A.; Pappalardo, R. R. Marcos, E. S. J. Am. Chem. Soc. 1995, 117, 11710-11720. Muñoz-Páez, A.; Diaz, S. Perez, P. J. Martin-Zamora, M. E.; Martinez, J. M.; Pappalardo, R. R.; Marcos, E. S. Physica B 1995, 208/209, 395-397.
74. Pavlov, M.; Siegbahn, P. E. M.; Sandström, M. J. Phys. Chem. A 1998, 102, 219-228.
75. (a) Smith, D. W. J. Chem. Educ. 1977, 54, 540.
76. (b) Burgess, J. Ions in Solution; Ellis Horwood Publishers: Chinchester, 1988; Chapter 4, Table 4.7.
77. (c) Richens, D. T. The Chemistry of Aqua Ions; John Wiley: Chichester, 1997; Appendix.