Quantum chemical and molecular dynamics study of the coordination of Th(IV) in aqueous solvent

Journal of Physical Chemistry B

Volumn 114, Issue 48, 2010, Pages 15913-15924

  Réal, Florent ^a   Trumm, Michael ^b   Vallet, Valérie ^a   Schimmelpfennig, Bernd ^b   Masella, Michel ^c   Flament, Jean Pierre ^a  

^a USTL Bât C5   (France)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^c Institute Frederic Joliot   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; HYDRATION; MOLECULES; QUANTUM CHEMISTRY; SPHERES;

AB INITIO; AQUEOUS SOLUTIONS; AQUEOUS SOLVENTS; ATOMIC BASIS SET; CLASSICAL MOLECULAR DYNAMICS; COVALENT CHARACTER; EXPERIMENTAL DATA; FIELD PARAMETERS; FIRST HYDRATION SHELL; FORCE-FIELD APPROACHES; GASPHASE; LOWER BOUNDS; METAL-WATER INTERACTIONS; MP2 LEVELS; QUANTUM CHEMICAL; WATER INTERACTIONS; WATER MOLECULE;

MOLECULAR DYNAMICS;

EID: 78650155827     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp108061s     Document Type: Article

References (100)

1. The Chemistry of the Actinide and Transactinide Elements, 3rd ed.; Morss, L. R., Edelstein, N. M., Fuger, J., Eds.; Springer: Dordrecht, The Netherlands, 2006.
2. Vallet, V.; Szabó, Z.; Grenthe, I. Dalton Trans. 2004, 3799-3807
3. Szabó, Z.; Toraishi, T.; Vallet, V.; Grenthe, I. Coord. Chem. Rev. 2006, 250, 784-815
4. Moll, H.; Denecke, M. A.; Jalilehvand, F.; Sandström, M.; Grenthe, I. Inorg. Chem. 1999, 38, 1795-1799
5. Hennig, C.; Schmeide, K.; Brendler, V.; Moll, H.; Tsushima, S.; Scheinost, A. C. Inorg. Chem. 2007, 46, 5882-5892
6. Torapava, N.; Persson, I.; Eriksson, L.; Lundberg, D. Inorg. Chem. 2009, 48, 11712-11723
7. Rothe, J.; Denecke, M. A.; Neck, V.; Müller, R.; Kim, J. I. Inorg. Chem. 2002, 41, 249-258
8. Johansson, G.; Magini, M.; Ohtaki, H. J. Sol. Chem. 1991, 20, 775-792
9. Johansson, G. Structure of Complexes in Solution Derived from X-Ray Diffraction Measurements. In Advances in Inorganic Chemistry; Sykes, A. G., Ed.; Academic Press: London, 1992; Vol. 39.
10. Fratiello, A.; Lee, R. E.; Schuster, R. E. Inorg. Chem. 1970, 9, 391-392
11. Wilson, R. E.; Skanthakumar, S.; Burns, P. C.; Soderholm, L. Angew. Chem., Int. Ed. 2007, 46, 8043-8045
12. Tsushima, S.; Yang, T.; Mochizuki, Y.; Okamoto, Y. Chem. Phys. Lett. 2003, 375, 204-212
13. Yang, T.; Tsushima, S.; Suzuki, A. J. Phys. Chem. A 2001, 105, 10439-10445
14. Yang, T.; Tsushima, S.; Suzuki, A. J. Solid State Chem. 2003, 171, 235-241
15. Born, M. Z. Phys. 1920, 1, 45
16. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995-2001
17. Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210-3221
18. Gutowski, K. E.; Dixon, D. A. J. Phys. Chem. A 2006, 110, 8840-8856
19. Wåhlin, P.; Schimmelpfennig, B.; Wahlgren, U.; Grenthe, I.; Vallet, V. Theor. Chem. Acc. 2009, 124, 377-384
20. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474
21. Bühl, M.; Schreckenbach, G.; Sieffert, N.; Wipff, G. Inorg. Chem. 2009, 48, 9977-9979
22. Rotzinger, F. P. J. Phys. Chem. B 2005, 109, 1510-1527
23. Rotzinger, F. P. Chem. Rev. 2005, 105, 2003-2038
24. Cao, Z.; Balasubramanian, K. J. Chem. Phys. 2005, 123, 114309
25. Rotzinger, F. P. Chem.-Eur. J. 2007, 13, 800-811
26. Vallet, V.; Wahlgren, U.; Grenthe, I. Chem.-Eur. J. 2007, 13, 10294-10297
27. Rotzinger, F. P. Chem.-Eur. J. 2007, 13, 10298-10302
28. Wåhlin, P.; Danilo, C.; Vallet, V.; Réal, F.; Flament, J.-P.; Wahlgren, U. J. Chem. Theory Comput. 2008, 4, 569-577
29. Austin, J. P.; Burton, N. A.; Hillier, I. H.; Sundararajan, M.; Vincent, M. A. Phys. Chem. Chem. Phys. 2009, 11, 1143-1145
30. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215-241
31. Hofer, T. S.; Scharnagl, H.; Randolf, B. R.; Rode, B. M. Chem. Phys. 2006, 327, 31-42
32. Frick, R. J.; Pribil, A. B.; Hofer, T. S.; Randolf, B. R.; Bhattacharjee, A.; Rode, B. M. Inorg. Chem. 2009, 48, 3993-4002
33. Merabet, M.; Bose, T. K. J. Phys. Chem. 1988, 92, 6149-6150
34. Nandi, N.; Bhattacharyya, K.; Bagchi, B. Chem. Rev. 2000, 100, 2013-2046
35. Bagchi, B. Chem. Rev. 2005, 105, 3197-3219
36. Guilbaud, P.; Wipff, G. J. Mol. Struct. 1996, 366, 55-63
37. Hutschka, F.; Dedieu, A.; Troxler, L.; Wipff, G. J. Phys. Chem. A 1998, 102, 3773-3781
38. Yang, T.; Bursten, B. E. Inorg. Chem. 2006, 45, 5291-5301
39. Hemmingsen, L.; Amara, P.; Ansorborlo, E.; Field, M. J. J. Phys. Chem. A 2000, 104, 4095-4101
40. Clavaguéra-Sarrio, C.; Brenner, V.; Hoyau, S.; Marsden, C. J.; Millié, P.; Dognon, J.-P. J. Phys. Chem. B 2003, 107, 3051-3060
41. Clavaguéra, C.; Sansot, E.; Calvo, F.; Dognon, J.-P. J. Phys. Chem. B 2006, 110, 12848-12851
42. Clavaguéra, C.; Calvo, F.; Dognon, J.-P. J. Chem. Phys. 2006, 124 074505
43. Hagberg, D.; Karlström, G.; Roos, B. O.; Gagliardi, L. J. Am. Chem. Soc. 2005, 127, 14250-14256
44. Hagberg, D.; Bednarz, E.; Edelstein, N. M.; Gagliardi, L. J. Am. Chem. Soc. 2007, 129, 14136-14137
45. Galbis, E.; Hernández-Cobos, J.; den Auwer, C.; Le Naour, C.; Guillaumont, D.; Simoni, E.; Papparlardo, R. R.; Sánchez Marcos, E. Angew. Chem., Int. Ed. 2010, 49, 3811-3815
46. García-Hernandez, M.; Lauterbach, C.; Krüger, S.; Matveev, A.; Rösch, N. J. Comput. Chem. 2002, 23, 834-846
47. Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89-155
48. Hess, B. A. Phys. Rev. A 1986, 33, 3742-3748
49. Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2004, 108, 2851-2858
50. Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. Chem. Phys. Lett. 2005, 409, 295-299
51. Dirac, P. A. M. Proc. R. Soc. London, Ser. A 1929, 123, 714-733
52. Slater, J. C. Phys. Rev. 1951, 81, 385-390
53. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
54. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
55. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824
56. Perdew, J. P. Phys. Rev. B 1986, 34, 7406-7406
57. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
58. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
59. Hampel, C.; Peterson, K. A.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1-12
60. Langhoff, S. R.; Davidson, E. R. Int. J. Quantum Chem. 1974, 8, 61-72
61. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803-5814
62. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514-522
63. Werner, H.-J.; et al. MOLPRO, version 2006.1, a package of ab initio programs; 2006; see http://www.molpro.net.
64. Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222-239
65. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566
66. Deleted in proof.
67. Deleted in proof.
68. Deleted in proof.
69. Stevens, W. J.; Fink, W. Chem. Phys. Lett. 1987, 139, 15-22
70. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. K.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363
71. Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1994, 100, 7535-7542
72. Cao, X.; Dolg, M. J. Mol. Struct. (THEOCHEM) 2004, 673, 203-209
73. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023
74. Weigend, F.; Häser, F. Theor. Chim. Acta 1997, 97, 331-340
75. Weigend, F.; Häser, F.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143-152
76. TURBOMOLE V6.1 2009, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007
77. available from http://www.turbomole.com.
78. Kumar, R.; Wang, F.-F.; Jenness, G. R.; Jordan, K. D. J. Chem. Phys. 2010, 132 014309
79. Cieplak, P.; Dupradeau, F.-Y.; Duan, Y.; Wang, J. J. Phys.: Condens. Matter 2009, 21, 333102
80. Masella, M.; Flament, J.-P. J. Chem. Phys. 1997, 107, 9105-9116
81. Caldwell, J.; Dang, L.; Kollman, P. J. Am. Chem. Soc. 1990, 112, 9144-9147
82. Masella, M.; Cuniasse, P. J. Chem. Phys. 2003, 119, 1866-1873
83. Masella, M.; Flament, J.-P. J. Chem. Phys. 1999, 111, 5081-5090
84. Masella, M.; Borgis, D.; Cuniasse, P. J. Comput. Chem. 2008, 29, 1707-1724
85. Masella, M.; Gresh, N.; Flament, J.-P. J. Chem. Soc., Faraday Trans. 1998, 94, 2745-2753
86. Tschumper, G. S.; Leininger, M. L.; Hoffman, B. C.; Valeev, E. F.; Schaefer, H. F.; Quack, M. J. Chem. Phys. 2002, 116, 690-701
87. Houriez, C.; Ferré, N.; Masella, M.; Siri, D. J. Chem. Phys. 2008, 128, 244504
88. Handbook of Atomic Data; Fraga, S.; Karwowski, J.; Saxena, K. M. S., Eds.; Elsevier: Amsterdam, 1976.
89. Fowler, P. W.; Harding, J. H.; Pyper, N. C. J. Phys.: Condens. Matter 1994, 6, 10593-10606
90. Shannon, R. D.; Fischer, R. X. Phys. Rev. B 2006, 73, 235111
91. Réal, F.; Vallet, V.; Clavaguéra, C.; Dognon, J.-P. Phys. Rev. A 2008, 78 052502
92. Masella, M. Mol. Phys. 2006, 104, 415-428
93. Doherty, J. PEST: Model-Independent Parameter Estimation and Uncertainty Analysis, 2010; see http://www.pesthomepage.org.
94. Liu, Y.; Tuckerman, M. E. J. Chem. Phys. 2000, 112, 1685-1700
95. Smith, W. CCP5 Inf. Q. 1982, 4, 13
96. Martyna, G. J.; Tuckerman, M. E.; Tobias, D. J.; Klein, M. L. Mol. Phys. 1996, 87, 1117-1157
97. Sandström, M.; Persson, I.; Jalilehvand, F.; Lindqvist-Reis, P.; Spångberg, D.; Hermansson, K. J. Synchrotron Rad. 2001, 8, 657-659
98. Ciupka, J.; Cao-Dolg, X.; Wiebke, J.; Dolg, M. Phys. Chem. Chem. Phys. 2010, 12, 13215 - 13223.
99. Vallet, V.; Wahlgren, U.; Grenthe, I. J. Am. Chem. Soc. 2003, 125, 14941-14950
100. Vallet, V.; Wahlgren, U.; Schimmelpfennig, B.; Szabó, Z.; Grenthe, I. J. Am. Chem. Soc. 2001, 123, 11999-12008