General quantum-mechanical study on the hydrolysis equilibria for a tetravalent aquaion: The extreme case of the Po(IV) in water

Journal of Physical Chemistry B

Volumn 113, Issue 2, 2009, Pages 487-496

  Ayala, Regla ^a   Martínez, José M ^b   Pappalardo, Rafael R ^b   Páez, Adela Muñoz ^a   Marcos, Enrique Sánchez ^b  

^a CSIC   (Spain)

^b UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; GIBBS FREE ENERGY; HYDRATES; HYDRATION; HYDROLYSIS; MOLECULES;

AQUEOUS SOLUTIONS; BOND ANGLES; CO-ORDINATION NUMBERS; CO-ORDINATION SHELLS; DYNAMICAL EQUILIBRIUMS; EXPERIMENTAL VALUES; EXTREME CASE; FIXED NUMBERS; GIBBS ENERGIES; HYDRATION NUMBERS; HYDROXYL GROUPS; POLARIZABLE CONTINUUMS; PROTOLYTIC EQUILIBRIUMS; QUANTUM MECHANICAL COMPUTATIONS; QUANTUM-MECHANICAL STUDIES; RELATIVE VALUES; SOLVATION SHELLS; SYSTEMATIC STUDIES; TETRAVALENT CATIONS; THEORETICAL PREDICTIONS; THERMODYNAMIC CYCLES; WATER MOLECULES;

COORDINATION REACTIONS;

EID: 61949464461     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp804957s     Document Type: Article

References (73)

1. Ritchens, D. The Chemistry of Aqua Ions; Wiley, Chichester, 1997.
2. Baes, G. F., Jr.; Mesmer, R. E. The Hydration of Cations; Krieger Publishing Co.: Melbourne, FL, 1986.
3. Uudsemaa, M.; Tamm, T. Chem. Phys. Lett. 2001, 342, 667.
4. Bock, C. W.; Markham, G. D.; Katz, A. K.; Glusker, J. P. Theor. Chem. Acc. 2006, 115, 100.
5. Quaiser Fatmi, M.; Hofer, T. S.; Randolf, R.; Rode, B. M. J. Comput. Chem. 2006, 28, 1704.
6. Manfredi, C.; Caruso, V.; Vasca, E.; Vero, S.; Ventimigli, E.; Palladino, G.; Ferrri, D. J. Solution Chem. 2006, 35, 927.
7. Neck, V.; Kim, J. Radiochim. Acta 2001, 89, 1.
8. Katz, J. J.; Seaborg, G. T.; Morss, L. R. The Chemistry of the Actinide Elements; Chapman and Hall, London, 1986.
9. Yusov, A. B.; Fedoseev, A. M. Radiochemistry 2004, 46, 110.
10. Allen, P. G.; Bucher, J. J.; Shuh, D. K.; Edelstein, N. M.; Reich, T. Inorg. Chem. 1997, 36, 4676.
11. Rustad, J. R.; Casey, W. H. Theor. Chem. Acc. 2006, 115, 136.
12. Matthews, K. M.; Kim, C.-K.; Martin, P. Appl. Radiat. Isot. 2007, 65, 267.
13. Ayala, R.; Martínez, J. M.; Pappalardo, R. R.; Muñoz-Páez, A.; Sánchez Marcos, E. J. Phys. Chem. B 2008, 112, 5416.
14. Ayala, R.; Martínez, J. M.; Pappalardo, R. R.; Muñoz-Páez, A.; Sánchez Marcos, E. Computation in Modern Science and Engineering. AIP Conf. Proc. 2007, 963, 909.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
16. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
17. Peterson, K.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. J. Phys. Chem. 2003, 119, 11113.
18. Cances, M. T.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 107, 3032.
19. Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 106, 5151.
20. Mennucci, B.; Cances, E.; Tomasi, J. J. Phys. Chem. B 1997, 101, 10506.
21. Tomasi, J.; Mennucci, B.; Cances, E. J. Mol. Struct. (THEOCHEM) 1999, 464, 211.
22. Pappalardo, R. R.; Sanchez Marcos, E.; Rinaldi, D. J. Phys. Chem. 1991, 95, 8928.
23. Martínez, J. M.; Pappalardo, R. R.; Sánchez Marcos, E.; Mennucci, B.; Tomasi, J. J. Phys. Chem. B 2002, 106, 1118.
24. Amovilli, C.; Mennucci, B. J. Phys. Chem. B 1997, 101, 1051.
25. Mennucci, B.; Martínez, J. M. J. Phys. Chem. B 2005, 109, 9818.
26. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
27. Pliego, J. R., Jr.; Riveros, J. M. J. Phys. Chem. A 2001, 105, 7241.
28. Zhan, C. G.; Dixon, D. A. J. Phys. Chem. A 2004, 108, 2020.
29. Martínez, J. M.; Pappalardo, R. R.; Sánchez Marcos, E. J. Phys. Chem. A 1997, 101, 4444.
30. Gutowski, K. E.; Dixon, D. A. J. Phys. Chem. A 2006, 110, 8840.
31. Blaudeau, J.; Zygmunt, S. A.; Curtiss, L. A.; Reed, D. T.; Bursten, B. E. Chem. Phys. Lett. 1999, 310, 347.
32. Tsushima, S.; Yang, T.; Suzuki, A. Chem. Phys. Lett. 2001, 334, 365.
33. Vallet, V.; Privalov, T.; Wahlgren, U.; Grenthe, I. J. Am. Chem. Soc. 2004, 126, 7766.
34. Vallet, V.; Macak, P.; Wahlgren, U.; Grenthe, I. J. Am. Chem. Soc. 2006, 115, 145.
35. Cao, Z.; Balasubramanian, K. J. Chem. Phys. 2005, 123, 114309.
36. Tsushima, S. J. Phys. Chem. A 2007, 111, 3613.
37. Claverie, P.; Daudey, J. P.; Langlet, J.; Pullman, B.; Piazzola, D.; Huron, M. J. J. Phys. Chem. 1978, 82, 405.
38. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
39. Pliego, J. R., Jr.; Riveras, J. M. J. Phys. Chem. A 2002, 106, 7434.
40. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 2493.
41. Bryantsev, V. S.; Diallo, M. S.; Goddard, W. A., III J. Phys. Chem. B 2008, 112, 9709.
42. Martin, R. L.; Hay, P. J.; Pratt, L. R. J. Phys. Chem. 1998, 102, 3565.
43. De Abreu, H. A.; Guimaraes, L.; Duarte, H. A. J. Phys. Chem. A 2006, 110, 7713.
44. Lopes, L.; Laat, J.; Legube, B. Inorg. Chem. 2002, 41, 2505.
45. Turner, D. R.; Whitfield, M.; Dickson, A. G. Geochim. Cosmochim. Acta 1981, 45, 855.
46. Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Butterworth, U.K., 1997.
47. Randaccio, L.; Geremia, S.; Nardin, G.; Wuerges, J. Coord. Chem. Rev. 2006, 250, 1332.
48. Magistrate, A.; VandeVondele, J.; Rothlisberger, U. Inorg. Chem. 2000, 39, 5553.
49. Ayala, R. Po (IV) hydration by QM and MD calculations. ACTINET Workshop on Actinide Speciation using XAFS: How can we improve coupling theoretical chemistry with X-ray absorption spectroscopy? October 11-12, 2007, Avignon, France (http://www.actinet-network.org/joint-projects/education-training/jrp-07- 07).
50. Tsushima, S. J. Phys. Chem. B 2008, 112, 7080.
51. sol of aquaions collected in Table 3 are different from those published in ref 11 because the energetic contribution corresponding to the geometrical relaxation of the hydrates in the polarizable continuum has been included in this work.
52. Swaddle, T. W.; Rosenqvist, J.; Yu, P.; Bylaska, E.; Phillips, B. L.; Casey, W. H. Science 2005, 308, 1450.
53. Kubicki, J. D. J. Phys. Chem. A 2001, 105, 8756.
54. Okamoto, Y.; Mochizuki, Y.; Tsushima, S. Chem. Phys. Lett. 2003, 373, 213.
55. Fausto da Silva, J. J. R.; Williams, R. J. O. The biological chemistry of elements, The inorganic chemistry of life; Clarendon Press: Oxford, 1991.
56. Bockris, J.; Reddy, A. K. N. Modern Electrochemistry; Plenum: New York, 1970.
57. Marcus, Y. Ion Properties; Marcel Dekker: New York, 1997.
58. Martínez, J. M.; Hernández-Cobos, J.; Saint-Martín, H.; Pappalardo, R. R.; Ortega-Blake, I.; Sánchez Marcos, E. J. Chem. Phys. 2000, 112, 2239.
59. Moll, H.; Denecke, A.; Jalilehvand, F.; Sandstrom, M.; Grenthe, I. Inorg. Chem. 1999, 38, 1795.
60. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
61. Pocev, S.; Johansson, G. Acta Chem. Scand. 1993, 27, 2146.
62. Rothe, J.; Denecke, M. A.; Neck, V.; Muller, R.; Kim, J. I. Inorg. Chem. 2002, 41, 249.
63. Charpin, P.; Dejean, A.; Folcheer, G.; Rigny, P.; Navaza, P. J. Chim. Phys. 1985, 82, 925.
64. Antonio, M.; Soderholm, L.; Williams, C.; Bladeau, J. P.; Bursten, B. Radiochim. Acta 2001, 89, 17.
65. Conradson, S.; Clark, D.; Neu, M.; Runde, W.; Tait, C. In Challenges in Plutonium Science; Los Alamos Science, no. 26; Cooper, N. G., Ed.; Los Alamos National Laboratory: Los Alamos, New Mexico, 2000; Vol. 2, p 418.
66. David, F. H.; Vokhmin, V. New J. Chem. 2003, 27, 1627.
67. Dehnicke, K.; Weidlen, J. Angew. Chem. 1966, 78, 1065.
68. Ellis, D.; Thompson, G. A. K.; Sykes, A. G. Inorg. Chem. 1976, 15, 3172.
69. Peng-Yu, L.; Sheng-Hua, H.; Kun-Yao, H.; Ru-Ji, W.; Mak, T. C. W. Inorg. Chim. Acta 1990, 175, 105.
70. Marcus, Y. Chem. Rev. 1988, 88, 1475.
71. Moriyama, H.; Sasaki, T.; Kobayashi, T.; Takagi, I. J. Nucl. Sci. Technol. 2005, 42, 626.
72. Holovko, M.; Druchov, M.; Bryk, T. J. Electroanal Chem. 2005, 582, 50.
73. Ikeda, T.; Hirata, M.; Kimura, T. J. Chem. Phys. 2006, 124, 074503.