First-principles ion-water interaction potentials for highly charged monatomic cations, computer simulations of Al3+, Mg2+ and Be2+ in water

Journal of the American Chemical Society

Volumn 121, Issue 13, 1999, Pages 3175-3184

  Martínez, José M ^a   Pappalardo, Rafael R ^a   Marcos, Enrique Sánchez ^a  

^a UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

WATER;

ARTICLE; CALCULATION; CHEMICAL REACTION; COMPUTER SIMULATION; DIFFUSION; HYDRATION; PHYSICAL CHEMISTRY;

EID: 84961974115     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9830748     Document Type: Article

References (89)

1. Burgess, J. Metal Ions in Solution; Ellis Horwood: New York, 1978.
2. Conway, B. E. Ionic Hydration in Chemistry and Biophysics. Studies in Physical and Theoretical Chemistry; Elsevier: Amsterdam, 1981; Vol. 12.
3. Marcus, Y. Ion Solvation; Wiley: Chichester, 1986.
4. Barthel, J. M. G.; Krienke, H.; Kunz, W. Physical Chemistry of Electrolyte Solutions; Steinkopff: Darmstadt, 1998.
5. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; John Wiley: New York, 1991.
6. Clementi, E. In Modern Techniques in Computational Chemistry; Escom: Leiden, 1990; Chapter I.
7. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
8. Simkin, B. Y.; Sheikhet, I. I. Quantum Chemical and Statistical Theory of Solutions: A Computational Approach; Ellis Horwood: London, 1995.
9. Stone, A. J. The Theory of Intermolecular Forces; Clarendon Press: Oxford, 1996.
10. Elrod, N. J.; Saykally, R. J. Chem. Rev. 1994, 94, 1975.
11. Haseth, P. L.; Lohman, T. M.; Record, M. T. Biochemistry 1977, 16, 4783.
12. Honig, B.; Nicholls, A. Science 1995, 268, 1144.
13. Montoro, J. C. G.; Abascal, J. L. F. J. Chem. Phys. 1995, 103, 8273.
14. Perkyns, J. S.; Wang, Y.; Pettitt, B. M. J. Am. Chem. Soc. 1996, 118, 1164.
15. Young, M. A.; Jayaram, B.; Beveridge, D. L. J. Am. Chem. Soc. 1997, 119, 59.
16. Jayaram, B.; Beveridge, D. L. Annu. Rev. Biophys. Biomol. Struct. 1996, 25, 367.
17. Dinur, U.; Hagler, A. T. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: Leiden, 1991; Vol. 2. Chapter 4.
18. Pettersson, I.; Liljefors, T. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1996; Vol. 9, Chapter 4.
19. Singh, U. C.; Weiner, S. J.; Kollman, P. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 755.
20. Richens, D. T. The Chemistry of Aqua Ions; John Wiley: Chichester, 1997.
21. Pappalardo, R. R.; Sanchez Marcos, E. J. Phys. Chem. 1993, 97, 4500.
22. Pappalardo, R. R.; Martinez, J. M.; Sanchez Marcos, E. J. Phys. Chem. 1996, 100, 11748.
23. Sánchez, Marcos, E.; Martinez, J. M.; Pappalardo, R. R. J. Chem. Phys. 1996, 105, 5968.
24. Martínez, J. M.; Pappalardo, R. R.; Sánchez Marcos, E.; Refson, K.; Díaz-Moreno, S.; Mun̄oz-Páez, A. J. Phys. Chem. B 1998, 102, 3272.
25. Martínez, J. M.; Pappalardo, R. R.; Sánchez Marcos, E. J. Chem. Phys. 1998, 109, 1445.
26. Bock, C. W.; Glusker, J. P. Inorg. Chem. 1993, 32, 1242.
27. Bock, C. W.; Kaufman, A.; Glusker, J. P. Inorg. Chem. 1994, 33, 419.
28. Akesson, R.; Pettersson, G. M.; Sandstrom, M.; Wahlgren, U. J. Am. Chem. Soc. 1994, 116, 8691.
29. Yamaguchi, T.; Ohtaki, H.; Spohr, E.; Palinkas, G.; Heinzinger, K.; Probst, M. M. Z. Naturforsch. 1986, 41A, 1175.
30. Probst, M. M.; Spohr, E.; Heinzinger, K. Chem. Phys. Lett. 1989, 161, 405.
31. Probst, M. M. Chem. Phys. Lett. 1987, 137, 229.
32. Probst, M. M.; Spohr, E.; Heinzinger, K.; Bopp, P. Mol. Simul. 1991, 7, 43.
33. Aqvist, J. J. Phys. Chem. 1990, 94, 8021.
34. Bernal-Uruchurtu, M. I.; Ortega-Blake, I. J. Chem. Phys. 1995, 103, 1588.
35. Periole, X.; Allouche, D.; Daudey, J. P.; Sanejouand, Y. H. J. Phys. Chem. B 1997, 101, 5018.
36. Periole, X.; Allouche, D.; Ramirez-Solis, A.; Ortega-Blake, I.; Daudey, J. P.; Sanejouand, Y. H. J. Phys. Chem. B 1998, 102, 8579.
37. Marx, D.; Sprik, M.; Parrinello, M. Chem. Phys. Lett. 1997, 273, 360.
38. Wasserman, E.; Rustad, J. R.; Xantheas, S. J. Chem. Phys. 1997, 106, 9769.
39. Parker, D. R.; Kinraide, T. B.; Zelazny, L. W. Soil. Sci. Soc. Am. J. 1989, 53, 789.
40. Skilleter, D. N. Chem. Ber. 1990, 26, 26.
41. Tainer, J. A.; Roberts, V. A.; Getzoff, E. D. Curr. Opin. Biotechnol. 1991, 2, 582.
42. Christianson, D. W. Adv. Protein Chem. 1991, 42, 281.
43. Bleuzen, A.; Foglia, F.; Huret, E.; Helm, L.; Merbach, A. E.; Weber, J. J. Am. Chem. Soc. 1996, 118, 12777.
44. Floris, F.; Persico, M.; Tani, A.; Tomasi, J. Chem. Phys. Lett. 1992, 199, 518.
45. Cordeiro, M. N. D. S.; Gomes, J. A. N. F. J. Comput. Chem. 1993, 14, 629.
46. Carr, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
47. Gao, J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1996; Vol. 7, Chapter 3.
48. Warshel, A. J. Phys. Chem. 1979, 83, 1640.
49. Field, M. J.; Basch, P. A.; Karplus, M. J. Am. Chem. Soc. 1987, 109, 8092.
50. Tuñon, I.; Martins-Costa, M. T. C.; Millot, C.; Ruíz-López, M. F. Chem. Phys. Lett. 1995, 241, 450.
51. Bernal-Uruchurtu, M. I.; Hernandez-Cobos, J.; Ortega-Blake, I. J. Chem. Phys. 1998, 108, 1750.
52. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
53. Pavlov, M.; Siegbahn, P. E. M.; Sandstrom, M. J. Phys. Chem. A 1998, 102, 219.
54. Markham, G. D.; Glusker, J. P.; Bock, C. L.; Trachtman, M.; Bock, C. W. J. Phys. Chem. 1996, 100, 3488.
55. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
56. Magini, M.; Licheri, G.; Paschina, G.; Piccaluga, G.; Pinna, G. X-Ray Diffraction of Ions in Aqueous Solutions: Hydration and Complex Formation; CRC Press: Boca Raton, FL, 1988.
57. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
58. Woon, D.; Dunning, T. H. J. J. Chem. Phys. 1993, 98, 1358.
59. Feller, D. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland. WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
60. Dunning, T. H. J. J. Chem. Phys. 1989, 90, 1007.
61. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Lahami, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94. Revision E.2.; Gaussian Inc.: Pittsburgh PA, 1995.
62. Rinaldi, D.; Rivail, J. L.; Rguini, N. J. Comput. Chem. 1992, 13, 675.
63. Sánchez Marcos, E.; Pappalardo, R. R.; Rinaldi, D. J. Phys. Chem. 1991, 95, 8928.
64. Martínez, J. M.; Pappalardo, R. R.; Sanchez Marcos, E. J. Phys. Chem. A 1997, 101, 4444.
65. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
66. Sigfridsson, E.; Ryde, U. J. Comput. Chem. 1998, 19, 377.
67. Sing, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129.
68. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431.
69. Martínez, J. M.; Pappalardo, R. R.; Sánchez Marcos, E. J. Chem. Phys. 1999, 110, 1669.
70. Refson, K. MOLDY User's Manual Rev. 2.11, Moldy code can be obtained from the CCP5 program library or by anonymous ftp from ftp.earth.ox.ac.uk.
71. Refson, K. Physica B&C 1985, 131, 256.
72. Goldstein, H. Classical Mechanics, 2nd ed.; Addison-Wesley: Reading, MA, 1980.
73. Roberts, J. E.; Schnitker, J. J. Phys. Chem. 1995, 99, 1322.
74. Perera, L.; Essmann, U.; Berkowitz, M. L. J. Chem. Phys. 1995, 102, 450.
75. Hummer, G.; Pratt, L. R.; Garcia, A. E. J. Phys. Chem. 1996, 100, 1206.
76. Bergstrom, P.-A.; Lindgren, J.; Read, M.; Sandstrom, M. J. Phys. Chem. 1991, 95, 7650.
77. Herdman, G. J.; Salmon, P. S. J. Am. Chem. Soc. 1991, 113, 2930.
78. Hertz, H. G. In Water - A Comprehensive Treatise; Franks, F., Ed.; Plenum: New York, 1973; Vol. 3, Chapter 7.
79. Hewish, N. A.; Enderby, J. E.; Howells, W. S. J. Phys. C.: Solid State Phys. 1983, 16, 1777.
80. Kay, R. L. In Water - A Comprehensive Treatise; Franks, F., Ed.; Plenum: New York, 1973; Vol. 3, Chapter 4, p 191.
81. Hansen, J. P.; McDonald, I. R. Theory of Simple Liquids, 2nd ed.; Academic Press: London, 1900; pp 497-508.
82. Fiat, D.; Connick, R. E. J. Am. Chem. Soc. 1968, 90, 608.
83. Impey, R. W.; Madden, P. A.; McDonald, I. R. J. Phys. Chem. 1983, 87, 5071.
84. Garcia, A. E.; Stiller, L. J. Comput. Chem. 1993, 14, 1396.
85. Cusanelli, A.; Frey, U.; Richens, D. T.; Merbach, A. E. J. Am. Chem. Soc. 1996, 118, 5265.
86. Irish, D. E.; Brooker, M. H. In Advances in Infrared and Roman Spectroscopies; Clark, R. J. H., Hester, R. E., Eds.; Heyden: London. 1976; Vol. 2, Chapter 6.
87. Lilley, T. H. In Water - A Comprehensive Treatise; Franks, F., Ed.; Plenum Press: New York, 1973; Vol. 3, Chapter 6.
88. Taube, H. J. Phys. Chem. 1954, 58, 523.
89. Kowall, T.; Caravan, P.; Bourgeois, H.; Helm, L.; Rotzinger, F. P.; Merbach, A. E. J. Am. Chem. Soc. 1998, 120, 6569.