Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation

Journal of Computational Chemistry

Volumn 25, Issue 13, 2004, Pages 1576-1583

  Kritayakornupong, Chinapong ^a   Plankensteiner, Kristof ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

Cr(III); Ion hydration; Librational vibrational spectra; Ligand exchange

Indexed keywords

CHARGE TRANSFER; ENTHALPY; FREQUENCIES; HYDRATION; ION SOURCES; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; POLARIZATION; QUANTUM THEORY; SOLUTIONS;

CR(III); ION HYDRATION; LIBRATIONAL/VIBRATIONAL SPECTRA; LIGAND EXCHANGE;

CHROMIUM;

EID: 4444289815     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20085     Document Type: Article

References (51)

1. Burgess, J. Metal Ions in Solution; John Wiley & Sons Ltd.: Chichester, UK, 1978.
2. Hewish, N. A.; Neilson, G. W.; Enderby, J. E. Nature 1982, 297, 138.
3. Camaniti, R.; Lichen, G.; Piccagula, G.; Pinna, G. J Chem Phys 1978, 69, 1.
4. Bol, W.; Weizen, T. Chem Phys Lett 1977, 49, 189.
5. Magini, M. J Chem Phys 1980, 73, 2499.
6. Broadbent, R. D.; Neilson, G. W.; Sandstörm, M. J Phys Condens Matter 1992, 4, 639.
7. Best, S. P.; Forsyth, J. B. J Chem Soc Dalton Trans 1991, page 1721.
8. Read, M. C.; Sandstörm, M. Acta Chem Scand 1992, 46, 1177.
9. Muñoz-Páez, A.; Pappalardo, R. R.; Marcos, E. S. J Am Chem Soc 1995, 117, 11710.
10. Sakane, H.; Muñoz-Páez, A.; Díaz-Moreno, S.; Martmez, J. M.; Pappalardo, R. R.; Marcos, E. S. J Am Chem Soc 1998, 120, 10397.
11. Pappalardo, R. R.; Martínez, J. M.; Marcos, E. S. J Phys Chem 1996, 100, 11748.
12. Martínez, J. M.; Hernándezand-Cobos, J.; Saint-Martin, H.; Pappalardo, R. R.; Ortega-Blake, I.; Marcos, E. S. J Chem Phys 2000, 112, 2339.
13. Bleuzen, A.; Foglia, F.; Furet, E.; Helm, L.; Merbach, A. E.; Weber, J. J Am Chem Soc 1996, 118, 12777.
14. Martínez, J. M.; Pappalardo, R. R.; Marcos, E. S. J Chem Phys 1998, 109, 1445.
15. Kritayakornupong, C.; Yague, J. I.; Rode, B. M. J Phys Chem A 2002, 106, 10584.
16. Ohtaki, H.; Radnai, T. Chem Rev 1993, 93, 1157.
17. Corongiu, G.; Clementi, E. J Chem Phys 1978, 69, 4885.
18. Texler, N. R.; Rode, B. M. J Phys Chem 1995, 99, 15714.
19. Marini, G. W.; Texler, N. R.; Rode, B. M. J Phys Chem 1996, 100, 6808.
20. Kerdcharoen, T.; Liedl, K. R.; Rode, B. M. Chem Phys 1996, 221, 313.
21. Tongraar, A.; Liedl, K. R.; Rode, B. M. J Phys Chem A 1997, 101, 6299.
22. Tongraar, A.; Liedl, K. R.; Rode, B. M. Chem Phys Lett 1998, 286, 56.
23. Tongraar, A.; Liedl, K. R.; Rode, B. M. J Phys Chem A 1998, 102, 10340.
24. Tongraar, A.; Liedl, K. R.; Rode, B. M. J Phys Chem A 1999, 103, 8524.
25. Yagüe, J. I.; Mohammed, A. M.; Loeffler, H. H.; Rode, B. M. J Phys Chem A 2001, 105, 7646.
26. Schwenk, C. F.; Loeffler, H. H.; Rode, B. M. J Chem Phys 2001, 115, 10808.
27. Tongraar, A.; Rode, B. M. Phys Chem Chem Phys 2003, 5, 357.
28. Kritayakornupong, C.; Rode, B. M. J Chem Phys 2003, 118, 5065.
29. LaJohn, L. A.; Christiansen, P. A.; Ross, R. B.; Atashroo, T.; Ermler, W. C. J Chem Phys 1987, 87, 2812.
30. Harilharan, P. C.; Pople, J. A. Theor Chim Acta 1973, 87, 213.
31. Adams, D. J.; Adams. E, H.; Hills, G. J. Mol Phys 1979, 38, 387.
32. Stillinger, F. H.; Rahman, A. J Chem Phys 1978, 68, 666.
33. Bopp, P.; Jancó, G.; Heinzinger, K. Chem Phys Lett 1983, 98, 129.
34. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J Comput Chem 1983, 4, 187.
35. Bopp, P. Chem Phys 1986, 106, 205.
36. Inada, Y.; Loeffler, H. H.; Rode, B. M. Chem Phys Lett 2002, 358, 449.
37. Grev, R. S.; Janssen, C. L.; Schaefer, H. F., III. J Chem Phys 1991, 95, 5128.
38. Ohtaki, H., Ed. Structure and Dynamics of Solutions; Elsevier: Amsterdam, 1992.
39. Magini, M.; Licheri, G.; Paschina, G.; Piccaluga, G. X-Ray Diffraction of Ions in Aqueous Solutions: Hydration and Complex Formation; CRC Press: Boca Raton, FL, 1988.
40. Bertini, I.; Fragai, M.; Luchinat, C.; Pargi, G. Inorg Chem 2001, 40, 4030.
41. Kritayakornupong, C.; Plankensteiner, K.; Rode, B. M. Chem Phys Lett 2003, 371, 438.
42. Remsungnen, T.; Rode, B. M. Chem Phys Lett 2003, 367, 586.
43. Kritayakornupong, C.; Plankensteiner, K.; Rode, B. M. J Chem Phys 2003, 119, 6068.
44. Bloembergen, N.; Morgan, L. O. J Chem Phys 1961, 34, 842.
45. Murphy, W. F.; Bernstein, H. J. J Phys Chem 1972, 76, 1147.
46. Rode, B. M.; Schwenk, C. F.; Tongraar, A. J Mol Liquids 2004, 110, 105.
47. Xu, F. C.; Krouse, H. R.; Swaddle, T. W. Inorg Chem 1985, 24, 267.
48. Impey, R. W.; Madden, P. A.; McDonald, I. R. J Phys Chem 1983, 87, 5071.
49. Marcus, Y. J Chem Soc Faraday Trans 1987, 83, 339.
50. Spohr, E.; Pálinkás, G.; Heinzinger, K.; Bopp, P.; Probst, M. M. J Phys Chem 1988, 92, 6754.
51. Eisenberg, D.; Kauzmann, W. The Structure and Properties of Water; Oxford University Press: Oxford, 1969.