Solvation of Ti(iv) in aqueous solution under ambient and supercritical conditions

Physical Chemistry Chemical Physics

Volumn 13, Issue 16, 2011, Pages 7371-7377

  Van Sijl, Jelle ^a   Allan, Neil L ^b   Davies, Gareth R ^a   Van Westrenen, Wim ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION COMPOUND; SOLVENT; TITANIUM; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

COORDINATION COMPLEXES; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLVENTS; TITANIUM; WATER;

EID: 79953850816     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c0cp01637c     Document Type: Article

References (106)

1. R. Car and M. Parrinello, Phys. Rev. Lett., 1985, 55, 2471-2474.
2. P. Hohenberg and W. Kohn, Phys. Rev. Sect. B, 1964, 136, B864-B871.
3. W. Kohn and L. J. Sham, Phys. Rev. Sect. A, 1965, 140, 1133-1138.
4. A. Pasquarello, I. Petri and P. S. Salmon, et al., Science, 2001, 291, 856-859.
5. G. Chillemi, G. Mancini and N. Sanna, et al., J. Am. Chem. Soc., 2007, 129, 5430-5436.
6. S. Jahn and B. Wunder, Geochim. Cosmochim. Acta, 2009, 73, 5428-5434.
7. H. H. Loeffler and B. M. Rode, J. Chem. Phys., 2002, 117, 110-117.
8. A. P. Lyubartsev, K. Laasonen and A. Laaksonen, J. Chem. Phys., 2001, 114, 3120-3126.
9. T. Ikeda, M. Boero andK. Terakura, J. Chem. Phys., 2007, 126, 1-9.
10. C. Krekeler, B. Hess and L. Delle Site, J. Chem. Phys., 2006, 125, 5-12.
11. L. M. Ramaniah, M. Bernasconi and M. Parrinello, J. Chem. Phys., 1998, 109, 6839-6843.
12. J. A. White, E. Schwegler and G. Galli, et al., J. Chem. Phys., 2000, 113, 4668-4673.
13. L. M. Ramaniah, M. Bernasconi and M. Parrinello, J. Chem. Phys., 1999, 111, 1587-1591.
14. R. Vuilleumier and M. Sprik, J. Chem. Phys., 2001, 115, 3454-3468.
15. D. M. Sherman, Geochim. Cosmochim. Acta, 2007, 71, 714-722.
16. D. Marx, M. Sprik and M. Parrinello, Chem. Phys. Lett., 1997, 273, 360-366.
17. T. Ikeda, M. Boero and K. Terakura, J. Chem. Phys., 2007, 127, 3-11.
18. F. C. Lightstone, E. Schwegler and R. Q. Hood, et al., Chem. Phys. Lett., 2001, 343, 549-555.
19. I. Bako, J. Hutter and G. Palinkas, J. Chem. Phys., 2002, 117, 9838-9843.
20. M. M. Naor, K. Van Nostrand and C. Dellago, Chem. Phys. Lett., 2003, 369, 159-164.
21. D. J. Harris, J. P. Brodholt and D. M. Sherman, J. Phys. Chem. B, 2003, 107, 9056-9058.
22. C. F. Schwenk, T. S. Hofer and B. M. Rode, J. Phys. Chem. A, 2004, 108, 1509-1514.
23. H. H. Loeffler, J. I. Yague and B. M. Rode, Chem. Phys. Lett., 2002, 363, 367-371.
24. C. F. Schwenk, H. H. Loeffler and B. M. Rode, J. Am. Chem. Soc., 2003, 125, 1618-1624.
25. B. Ensing and E. J. Baerends, J. Phys. Chem. A, 2002, 106, 7902-7910.
26. R. Spezia, M. Duvail and P. Vitorge, et al., J. Phys. Chem. A, 2006, 110, 13081-13088.
27. Y. Inada, A. M. Mohammed and H. H. Loeffler, et al., J. Phys. Chem. A, 2002, 106, 6783-6791.
28. C. F. Schwenk and B. M. Rode, J. Chem. Phys., 2003, 119, 9523-9531.
29. D. J.Harris, J. P. Brodholt andD.M. Sherman, J. Phys. Chem. A, 2003, 107, 1050-1054.
30. G. Mancini, N. Sanna and V. Barone, et al., J. Phys. Chem. B, 2008, 112, 4694-4702.
31. C. Kritayakornupong, K. Plankensteiner and B. M. Rode, ChemPhysChem, 2004, 5, 1499-1506.
32. M. I. Lubin, E. J. Bylaska and J. H. Weare, Chem. Phys. Lett., 2000, 322, 447-453.
33. S. Amira, D. Spangberg and V. Zelin, et al., J. Phys. Chem. B, 2005, 109, 14235-14242.
34. O. V. Yazyev and L. Helm, Theor. Chem. Acc., 2006, 115, 190-195.
35. M. Buhl, S. Grigoleit and H. Kabrede, et al., Chem.-Eur. J., 2005, 12, 477-488.
36. T. Ikeda, M. Hirata and T. Kimura, J. Chem. Phys., 2005, 122, 1-5.
37. T. Ikeda, M. Hirata and T. Kimura, J. Chem. Phys., 2005, 122, 1-5.
38. V. Vchirawongkwin, T. S. Hofer and B. R. Randolf, et al., J. Comput. Chem., 2007, 28, 1057-1067.
39. R. Ayala, J. M. Martinez and R. R. Pappalardo, et al., J. Phys. Chem. B, 2008, 112, 5416-5422.
40. S. Tsushima, T. X. Yang and Y. Mochizuki, et al., Chem. Phys. Lett., 2003, 375, 204-212.
41. T. X. Yang, S. Tsushima and A. Suzuki, J. Solid State Chem., 2003, 171, 235-241.
42. S. Tsushima, J. Phys. Chem. B, 2008, 112, 7080-7085.
43. S. Tsushima and T. X. Yang, Chem. Phys. Lett., 2005, 401, 68-71.
44. R. J. Frick, A. B. Pribil and T. S. Hofer, et al., Inorg. Chem., 2009, 48, 3993-4002.
45. M. Boero, K. Terakura and T. Ikeshoji, et al., Phys. Rev. Lett., 2000, 85, 3245-3248.
46. L. Ciavatta, D. Ferri and G. Riccio, Polyhedron, 1985, 4, 15-22.
47. L. Ciavatta and A. Pirozzi, Polyhedron, 1983, 2, 769-774.
48. P. Comba and A. Merbach, Inorg. Chem., 1987, 26, 1315-1323.
49. H. Einaga, J. Chem. Soc., Dalton Trans., 1979, 1917-1919.
50. M. Grätzel and F. P. Rotzinger, Inorg. Chem., 1985, 24, 2320-2321.
51. R. H. Holm, Chem. Rev. (Washington, DC, U. S.), 1987, 87, 1401-1449.
52. F. P. Rotzinger, J. Am. Chem. Soc., 1996, 118, 6760-6766.
53. N. N. Greenwood and A. Earnshaw, Chemistry of the elements, Butterworth-Heinemann, Oxford, Boston, 1997.
54. B. Guillot and N. Sator, Geochim. Cosmochim. Acta, 2007, 71, 4538-4556.
55. B. Guillot and N. Sator, Geochim. Cosmochim. Acta, 2007, 71, 1249-1265.
56. F. Farges and G. E. Brown, Geochim. Cosmochim. Acta, 1997, 61, 1863-1870.
57. F. Farges, G. E. Brown and A. Navrotsky, et al., Geochim. Cosmochim. Acta, 1996, 60, 3039-3053.
58. F. Farges, G. E. Brown and A. Navrotsky, et al., Geochim. Cosmochim. Acta, 1996, 60, 3055-3065.
59. F. Farges, G. E. Brown and J. J. Rehr, Geochim. Cosmochim. Acta, 1996, 60, 3023-3038.
60. C. Romano, E. Paris and B. T. Poe, et al., Am. Mineral., 2000, 85, 108-117.
61. G. S. Henderson, X. Y. Liu and M. E. Fleet, Mineral. Mag., 2003, 67, 597-607.
62. Q. Liu and R. A. Lange, Geochim. Cosmochim. Acta, 2001, 65, 2379-2393.
63. M. A. Roberts, G. Sankar and J. M. Thomas, et al., Nature, 1996, 381, 401-404.
64. R. Åkesson, L. G. M. Pettersson and M. Sandström, et al., J. Phys. Chem., 1992, 96, 10773-10779.
65. R. Åkesson, L. G. M. Pettersson and M. Sandström, et al., J. Am. Chem. Soc., 1994, 116, 8691-8704.
66. M. Hartmann, T. Clark and R. van Eldik, J. Phys. Chem. A, 1999, 103, 9899-9905.
67. H. Tachikawa, T. Ichikawa and H. Yoshida, J. Am. Chem. Soc., 1990, 112, 982-987.
68. C. W. Bock, G. D. Markham and A. K. Katz, et al., Theor. Chem. Acc., 2006, 115, 100-112.
69. M. Uudsemaa and T. Tamm, Chem. Phys. Lett., 2001, 342, 667-672.
70. B. M. Gatehouse, S. N. Platts and T. B. Williams, Acta Crystallogr., Sect. B: Struct. Sci., 1993, 49, 428-435.
71. CPMD, ed. C. M. f. F. S.-. Copyright IBM Corp 1990-2010, 3.13.2 edn., 2010.
72. A. D. Becke, Phys. Rev. A, 1988, 38, 3098-3100.
73. I. F. W. Kuo, C. J. Mundy and M. J. McGrath, et al., J. Phys. Chem. B, 2004, 108, 12990-12998.
74. N. Troullier and J. L. Martins, Phys. Rev. B: Condens. Matter, 1991, 43, 1993-2006.
75. L. Kleinman and D. M. Bylander, Phys. Rev. Lett., 1982, 48, 1425-1428.
76. S. G. Louie, S. Froyen and M. L. Cohen, Phys. Rev. B: Condens. Matter, 1982, 26, 1738-1742.
77. W. G. Hoover, Phys. Rev. A, 1985, 31, 1695-1697.
78. S. Nosé, J. Chem. Phys., 1984, 81, 511-519.
79. S. Nosé, Mol. Phys., 1984, 52, 255-268.
80. M. Iannuzzi, A. Laio and M. Parrinello, Phys. Rev. Lett., 2003, 90, 8302.
81. A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U. S. A., 2002, 99, 12562-12566.
82. N. Marzari and D. Vanderbilt, Phys. Rev. B: Condens. Matter, 1997, 56, 12847-12865.
83. P. L. Silvestrelli and M. Parrinello, J. Chem. Phys., 1999, 111, 3572-3580.
84. R. Resta and S. Sorella, Phys. Rev. Lett., 1999, 82, 370-373.
85. P. L. Silvestrelli, N. Marzari and D. Vanderbilt, et al., Solid State Commun., 1998, 107, 7-11.
86. S. F. Boys, Rev. Mod. Phys., 1960, 32, 296-299.
87. M. J. Frisch, G. W. Trucks and H. B. Schlegel, et al., GaussianInc., Wallingford, CT, 2005.
88. R. Ditchfield, W. J. Hehre and J. A. Pople, J. Chem. Phys., 1971, 54, 724-728.
89. P. C. Harihara and J. A. Pople, Theor. Chim. Acta, 1973, 28, 213-222.
90. M. Dolg, H. Stoll and H. Preuss, J. Chem. Phys., 1989, 90, 1730-1734.
91. J. van Sijl, N. L. Allan and G. R. Davies, et al., Geochim. Cosmochim. Acta, 2010, 74, 2797-2810.
92. H. A. Jahn and E. Teller, Proc. R. Soc. London, Ser. A, 1937, 161, 220-235.
93. S. Jahn and C. Schmidt, J. Phys. Chem. B, 2010, 114, 15565-15572.
94. J. L. Fulton, Y. S. Chen and S. M. Heald, et al., J. Chem. Phys., 2006, 125, 1-10.
95. J. L. Fulton, Abstr. Pap. Am. Chem. Soc., 2000, 220, U166.
96. T. M. Seward, C. M. B. Henderson and J. M. Charnock, et al., Geochim. Cosmochim. Acta, 1999, 63, 2409-2418.
97. M. M. Hoffmann, J. G. Darab and B. J. Palmer, et al., J. Phys. Chem. A, 1999, 103, 8471-8482.
98. S. L. Wallen, B. J. Palmer and J. L. Fulton, J. Chem. Phys., 1998, 108, 4039-4046.
99. J. L. Fulton, M. M. Hoffmann and J. G. Darab, et al., J. Phys. Chem. A, 2000, 104, 11651-11663.
100. S. A. Clough, Y. Beers and G. P. Klein, et al., J. Chem. Phys., 1973, 59, 2254-2259.
101. J. K. Gregory, D. C. Clary and K. Liu, et al., Science, 1997, 275, 814-817.
102. E. R. Batista, S. S. Xantheas and H. Jonsson, J. Chem. Phys., 1998, 109, 4546-4551.
103. C. A. Coulson and D. Eisenber, Proc. R. Soc. London, Ser. A, 1966, 291, 445-453.
104. P. J. Dyer and P. T. Cummings, J. Chem. Phys., 2006, 125, 88-91.
105. J. M. Heuft and E. J. Meijer, J. Chem. Phys., 2003, 119, 11788-11791.
106. J. M. Heuft and E. J. Meijer, J. Chem. Phys., 2005, 122, 1-7.