New insights into the Jahn - Teller effect through ab initio quantum-mechanical/molecular-mechanical molecular dynamics simulations of CuII in water

ChemPhysChem

Volumn 4, Issue 9, 2003, Pages 931-943

  Schwenk, Christian F ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

Ab initio calculations; Copper ions; Density functional calculations; Molecular dynamics; Water chemistry

Indexed keywords

ANGULAR DISTRIBUTION; CALCULATIONS; DENSITY FUNCTIONAL THEORY; HYDRATION; JAHN-TELLER EFFECT; LIGANDS; METAL IONS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; QUANTUM THEORY; RATE CONSTANTS; SHELLS (STRUCTURES);

AB INITIO CALCULATIONS; CLASSICAL MOLECULAR DYNAMICS; COPPER IONS; DYNAMIC JAHN-TELLER EFFECTS; HYDRATION SHELL STRUCTURE; MOLECULAR DYNAMICS SIMULATIONS; RADIAL DISTRIBUTION FUNCTIONS; WATER CHEMISTRY;

COPPER COMPOUNDS;

COORDINATION COMPOUND; COPPER; LIGAND; NICKEL; WATER; ZINC;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; HYDRATION; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM MECHANICS; REPRODUCIBILITY; SIMULATION; STRUCTURE ANALYSIS; TECHNIQUE; VIBRATION; WATER TRANSPORT;

EID: 0141460401     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200300659     Document Type: Article

References (90)

1. J. P. Glusker, A. Katz, C. W. Bock, Rigaku J. 1999, 16, 8.
2. F. A. Cotton, G. W. Wilkinson, Advanced Inorganic Chemistry, Wiley, New York, 1988.
3. H. Sigel, Metal Ions in Biological Systems, 1, Marcel Dekker, New York, 1974.
4. R. H. Holm, P. Kennepohl, E. I. Solomon, Chem. Rev. 1996, 96, 2239.
5. D. T. Richens, The Chemistry of Aqua Ions: Synthesis, Structure and Reactivity: A Tour Through the Periodic Table of the Elements, Wiley, New York, 1st ed., 1997.
6. A. Bérces, T. Nukuda, P. Margl, T. Ziegler, J. Phys. Chem. A 1999, 103, 9693.
7. R. Åkesson, L. G. M. Pettersson, M. Sandström, U. Wahlgren, J. Phys. Chem. 1992, 96, 150.
8. R. Åkesson, L. G. M. Pettersson, M. Sandström, P. E. M. Siegbahn, U. Wahlgren, J. Phys. Chem. 1993, 97, 3765.
9. R. Åkesson, L. G. M. Pettersson, M. Sandström, U. Wahlgren, J. Am. Chem. Soc. 1994, 116, 8705.
10. R. Åkesson, L. G. M. Pettersson, M. Sandström, U. Wahlgren, J. Am. Chem. Soc. 1994, 116, 8691.
11. H. Veillard, J. Demuynck, A. Veillard, Chem. Phys. Lett. 1975, 33, 221.
12. G. W. Marini, K. R. Liedl, B. M. Rode, J. Phys. Chem. A 1999, 103, 11 387.
13. H. Ohtaki, T. Radnai, Chem. Rev. 1993, 93, 1157.
14. I. Persson, P. Persson, M. Sandström, A.-S. Ullström, J. Chem. Soc. Dalton Trans. 2002, 1256.
15. M. D. Collings, D. M. Sherman, K. Vala Ragnarsdottir, Chem. Geol. 2000, 167, 65.
16. P. D'Angelo, E. Bottari, M. R. Resta, H. F. Nolting, N. V. Pavel, J. Chem. Phys. 1997, 107, 2807.
17. J. L. Fulton, M. M. Hoffmann, J. G. Darab, B. J. Palmer, J. Phys. Chem. A 2000, 104, 11 651.
18. G. W. Neilson, A. K. Adya, Ann. Rep. Chem. Sect C 1996, 93, 101.
19. I. Nagypál, F. Debreczeni, Inorg. Chim. Acta 1984, 81, 69.
20. G. W. Neilson, J. E. Enderby, in Advances in Inorganic Chemistry, 34, p. 195, Academic Press, Inc. 1989.
21. J. E. Enderby, S. Cummings, G. J. Herdman, G. W. Neilson, P. S. Salmon, N. Skipper, J. Phys. Chem. 1987, 91, 5851.
22. S.F. Lincoln, A. Merbach, in Advances in Inorganic Chemistry, 42, p. 1, Academic Press, Inc, 1995.
23. D. H. Powell, L. Helm, A. E. Merbach, J. Chem. Phys. 1991, 95, 9258.
24. I. B. Bersuker, Chem. Rev. 2001, 101, 1067.
25. L. Curtiss, J. W. Halley, X. R. Wang, Phys. Rev. Lett. 1992, 69, 2435.
26. L. Helm, A. E. Merbach, Coord. Chem. Rev. 1999, 187, 151.
27. G. Licheri, A. Pashina, G. Piccaluga, G. Pinna, A. F. Sedda, J. Chem. Phys. 1984, 80, 5308.
28. P. S. Salmon, G. W. Neilson, J. Phys. Condens. Matter 1989, 1, 5291.
29. A. Pasquarello, I. Petri, P. S. Salmon, O. Parisel, R. Car, E. Tóth, D. H. Powell, H. E. Fischer, L. Helm, A. Merbach, Science 2001, 291, 856.
30. R. Car, M. Parrinello, Phys. Rev. Lett. 1985, 55, 2471.
31. M. J. Elrod, R. J. Saykally, Chem. Rev. 1994, 94, 1975.
32. E. Clementi, H. Kistenmacher, W. Kolos, S. Romano. Theor. Chim. Acta 1980, 55, 257.
33. L. A. Curtiss, R. Jurgens, J. Phys. Chem. 1990, 94, 5509.
34. L. A. Curtiss, J. W. Halley, J. Hautman, A. Rahman, J. Chem. Phys. 1987, 86, 2319.
35. F. Floris, M. Persico, A. Tani, J. Tomasi, Chem. Phys. 1995, 195, 207.
36. R. R. Pappalardo, E. Sánchez Marcos, J. Phys. Chem. 1993, 97, 4500.
37. J. M. Martinez, R. R. Pappalardo, E. Sánchez Marcos, J. Am. Chem. Soc. 1999, 121, 3175.
38. T. P. Lybrand, P. A. Kollman, J. Chem. Phys. 1985, 83, 2923.
39. L. Ortega-Blake, J. Hernández, O. Novaro, J. Chem. Phys. 1984, 81, 1894.
40. I. Ortega-Blake, O. Novaro, A. Les, S. Rybak, J. Chem. Phys. 1982, 76, 5405.
41. C. F. Schwenk, H. H. Loeffler, B. M. Rode, J. Chem. Phys. 2001, 115, 10 808.
42. D. G. Bounds, Mol. Phys. 1985, 54, 1335.
43. A. Warshel, M. Levitt, J. Mol. Biol. 1976, 103, 227.
44. M. J. Field, P. A. Bash, M. Karplus, J. Comput. Chem. 1990, 11, 700.
45. J. Gao, in, Reviews in Computational Chemistry, (Eds.: K. B. Lipkowitz and D. B. Boyd), VCH Publishers, New York, 1996, 7, pp. 119-185.
46. D. Bakowies, W. Thiel. J. Phys. Chem. 1996, 100, 10 580.
47. T. Kerdcharoen, K. R. Liedl, B. M. Rode, Chem. Phys. 1996, 211, 313.
48. N. R. Texler, B. M. Rode, J. Phys. Chem. 1995, 99, 15 714.
49. F. Jensen, Introduction to Computational Chemistry, Wiley, 1999.
50. M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids, Oxford Science Publications, 1990.
51. R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165.
52. S. Brode, H. Horn, M. Ehrig, D. Moldrup, J.E. Rice, R. Ahlrichs, J. Comput. Chem. 1993, 14, 1142.
53. R. Ahlrichs, M. von Arnim, in Methods and Techniques in Computational Chemistry: METECC-95, (Eds.: E. Clementi, G. Corongiu), 1995, STEF, Cagliari, pp. 509-554.
54. M. von Arnim, R. Ahlrichs, J. Comput. Chem. 1998, 19, 1746.
55. W. R. Wadt, P. J. Hay, J. Chem. Phys. 1985, 82, 284.
56. T. H. Dunning, Jr., J. Chem. Phys. 1970, 53, 2823.
57. Y. Inada, A. M. Mohammed, H. H. Loeffler, B. M. Rode, J. Phys. Chem. A 2002, 106, 6783.
58. H. H. Loeffler, B. M. Rode, J. Chem. Phys. 2002, 117, 110.
59. J. I. Yagüe, A. M. Mohammed, B. M. Rode, J. Phys. Chem. A 2001, 105, 7646.
60. F. H. Stillinger, A. Rahman, J. Chem. Phys. 1978, 68, 666.
61. P. Bopp, G. Janscó, K. Heinzinger, Chem. Phys. Lett. 1983, 98, 129.
62. H. L. Lemberg, F. H. Stillinger, J. Chem. Phys. 1975, 62, 1677.
63. K. Kuchitsu, Y. Morino. Bull. Chem. Soc. Jpn 1965, 38, 814.
64. A. Tongraar, K. R. Liedl, B. M. Rode, J. Phys. Chem. A 1998, 102, 10340.
65. C. F. Schwenk, H. H. Loeffler, B. M. Rode, J. Am. Chem. Soc 2003, 125, 1618.
66. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, J. R. Haak, J. Phys. Chem. 1984, 81, 3684.
67. D. J. Adams, E. M. Adams, G. J. Hills, Mol. Phys. 1979, 38, 387.
68. P. Bopp, Chem. Phys. 1986, 106, 205.
69. E. Spohr, G. Pálinkás, K. Heinzinger, P. Bopp, M. M. Probst, J. Phys. Chem. 1988, 92, 6754.
70. D. J. DeFrees, A. D. McLean, J. Chem. Phys. 1985, 82, 333.
71. A. P. Scott, L. Radom, J. Phys. Chem. 1996, 100, 16 502.
72. R. W. Impey, P. A. Madden, I. R. McDonald, J. Phys. Chem. 1983, 87, 5071.
73. A. E. Garcia, L. Stiller, J. Comput. Chem. 1993, 14, 1396.
74. A. J. Lock, S. Woutersen, H. J. Bakker, Femtochemistry and Femtobiology, World Scientific, 2001.
75. B. M. Rode, S. M. Islam, Z. Naturforsch. A 1990, 46, 357.
76. Y. Marcus, J. Chem. Soc. Faraday Trans. 1987, 83, 339.
77. J. O. Bockris, A. K. N. Redy, Modern Electrochemistry I, Plenum, New York, 1970.
78. D. W. Smith, J. Chem. Educ. 1977, 54, 540.
79. Y. E. Perlin, M. Wagner, The Dynamical Jahn-Teller Effect in Localised Systems, Elsevier, Amsterdam, 1984.
80. S. E. Okan, P. S. Salmon, Mol. Phys. 1995, 85, 981.
81. M. A. Hitchman, W. Maaskant, J. van der Plas, C. J. Simmons, H. Stratemeier, J. Am. Chem. Soc. 1999, 121, 1488.
82. M. Sano, T. Maruo, Y. Masuda, H. Yamatera, Inorg. Chem. 1984, 23, 4466.
83. G. Johansson, in Advances in Inorganic Chemistry, Academic Press, Inc., London, 1992, 39, pp. 159-242.
84. H. T. Tran, B. M. Rode, Molvision program: visualisation of chemical systems, 2002, http://www.molvision.com.
85. W. F. Murphy, H. J. Bernstein, J. Phys. Chem. 1972, 76, 1147.
86. Y. Inada, H. H. Loeffler, B. M. Rode, Chem. Phys. Lett. 2002, 358, 449.
87. A. Tongraar, K. R. Liedl, B. M. Rode, J. Phys. Chem. A 1997, 101, 6299.
88. C. L. Kneifel, H. L. Friedman, M. D. Newton, Z. Naturforsch. A 1989, 44, 385.
89. B. Beagley, A. Eriksson, J. Lindgren, L. G. M. Pettersson, M. Sandstrom, U. Wahlgren, E. W. White, J. Phys. Condens. Matter 1989, 1, 2395.
90. C. F. Schwenk, H. H. Loeffler, B. M. Rode, Chem. Phys. Lett. 2001, 349, 99.