Mechanism of the Cis-Trans Isomerization of Bis(glycinato)copper(II)

Journal of Physical Chemistry B

Volumn 108, Issue 6, 2004, Pages 2098-2102

  Tautermann, Christofer S ^a   Sabolović, Jasmina ^b   Voegele, Andreas F ^a   Liedl, Klaus R ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

^b INSTITUTE FOR MEDICAL RESEARCH AND OCCUPATIONAL HEALTH   (Croatia)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; AMINO ACIDS; CRYSTALLIZATION; IONS; ISOMERIZATION; LOW TEMPERATURE EFFECTS; MOLECULAR DYNAMICS; PACKING; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; RING OPENING POLYMERIZATION; THERMAL EFFECTS;

CRYSTAL PACKING; ELECTRONIC REACTION BARRIERS; QUANTUM CHEMISTRY;

COPPER;

EID: 1342302336     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0364497     Document Type: Article

References (48)

1. Lehninger, A. L.; Nelson, D. L.; Cox, M. M. Prinzipien der Biochemie; Spektrum Akademischer Verlag: Heidelberg, 1994.
2. Brown, D. R.; Qin, K.; Herms, J. W.; Madlung, A.; Manson, J.; Strohme, R.; Fraser, P. E.; Kruck, T.; von Bohlen, A.; Schultz-Schaeffer, W.; Giese, A.; Westaway, D.; Kretzschmar, H. Nature 1997, 390, 684-687.
3. Stöckel, J.; Safar, J.; Wallace, A. C.; Cohen, F. E.; Prusiner, S. B. Biochemistry 1998, 37, 7185-7193.
4. Brown, D. R. Brain Res. Bull. 2001, 55, 165-173.
5. Burns, C. S.; Aronoff-Spencer, E.; Dunham, C. M.; Lario, P.; Avdievich, N. I.; Antholine, W. E.; Olmstead, M. M.; Vrielink, A.; Gerfen, G. J.; Peisach, J.; Scott, W. G.; Millhauser, G. L. Biochemistry 2002, 41, 3991-4001.
6. Delf, B. W.; Gillard, R. D.; O'Brien, P. J. Chem. Soc. Dalton Trans. 1979, 1301-1305.
7. Moussa, S. M.; Fenton, R. R.; Hunter, B. A.; Kennedy, B. J. Aust. J. Chem. 2002, 55, 331-341.
8. Sabolović, J.; Liedl, K. R. Inorg. Chem. 1999, 38, 2764-2774.
9. Sabolović, J.; Tautermann, C. S.; Loerting, T.; Liedl, K. R. Inorg. Chem. 2003, 42, 2268-2279.
10. de Bruin, T. J. M.; Marcelis, A. T. M.; Zuilhof, H.; Sudhölter, E. J. R. Phys. Chem. Chem. Phys. 1999, 1, 4157-4163.
11. Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622-5629.
12. Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1990, 93, 2537-2545.
13. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221-7230.
14. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
15. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
16. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
17. Curtiss, L. A.; Raghavachati, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703-4709.
18. Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; New York, 1976.
19. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
20. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284-298.
21. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310.
22. Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245-252.
23. Barone, V.; Adamo, C.; Lelj, F. J. Chem. Phys. 1995, 102, 364-370.
24. Jursic, B. S. J. Mol. Struct. (THEOCHEM) 1997, 417, 89-94.
25. Rulíšek, L.; Havlas, Z. J. Am. Chem. Soc. 2000, 122, 10428-10439.
26. Tucker, S. C.; Truhlar, D. G. Dynamical formulation of transition state theory: Variational transition states and semiclassical tunneling. In New Theoretical Concepts for Understanding Organic Reactions; Bertran, J., Csizmadia, I. G., Eds.; Kluwer Academic Publishers: Dottrecht, The Netherlands, 1989; pp 291-346.
27. Eyring, H. J. Chem. Phys. 1935, 3, 107-115.
28. Garret, B. C.; Truhlar, D. G. J. Chem. Phys. 1983, 79, 4931-4938.
29. Truhlar, D. G.; Garrett, B. C. Annu. Rev. Phys. Chem. 1984, 35, 159-189.
30. Garrett, B. C.; Joseph, T.; Truong, T. N.; Truhlar, D. G. Chem. Phys. 1989, 136, 271-283.
31. Gonzalez-Lafont, A.; Truong, T. N.; Truhlar, D. G. J., Chem. Phys. 1991, 95, 8875-8894.
32. Skodje, R. T.; Truhlar, D. G.; Garret, B. C. J. Phys. Chem. 1981, 85, 3019-3023.
33. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. Generalized Transition State Theory. In Theory of Chemical Reaction Dynamics; Baer, M., Ed.; CRC Press: Boca Raton, FL, 1985; pp 65-137.
34. Page, M.; McIver, J. W. J. Chem. Phys. 1988, 88, 922-935.
35. Melissas, V. S.; Truhlar, D. G.; Garrett, B. C. J. Chem. Phys. 1992, 96, 5758-5772.
36. Hu, W.-P.; Liu, Y.-P.; Truhlar, D. G. J. Chem. Soc. Faraday Trans. 1994, 90, 1715-1725.
37. Fernandez-Ramos, A.; Truhlar, D. G. J. Chem. Phys. 2001, 114, 1491-1496.
38. Skodje, R. T.; Truhlar, D. G. J. Chem. Phys. 1982, 77, 5955-5976.
39. Baldridge, K. K.; Gordon, M. S.; Steckler, R.; Truhlar, D. G. J. Phys. Chem. 1989, 93, 5107-5119.
40. Child, M. Semiclassical Mechanics with Molecular Applications; Clarendon Press: Oxford, UK, 1991.
41. Liu, Y.-P.; Lu, D.-H.; Gonzalez-Lafont, A.; Truhlar, D. G.; Garrett, B. C. J. Am. Chem. Soc. 1993, 115, 7806-7817.
42. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakizewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford. S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7.; Gaussian, Inc.: Pittsburgh, PA, 1998.
43. Chuang, Y.-Y.; Corchado, J. C.; Fast, P. L.; Villá, T.; Coitiño, E. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Gu, M. Z.; Rossi, I.; Clayton, S.; Melissas, V. S.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE-version 8.5; University of Minnesota: Minneapolis, 2000.
44. Corchado, J. C.; Coitiño, E. L.; Chuang, Y.-Y.; Truhlar, D. G. Calibrate 8.5; University of Minnesota: Minneapolis, 2000.
45. Bersuker, I. B. The Jahn-Teller Effect and Vibronte Interactions in Modern Chemistry; Plenum Press: New York, 1984.
46. Murphy, B.; Hathaway, B. Coord Chem. Rev. 2003, 243, 237-262.
47. Tautermann, C. S.; Voegele, A. F.; Loerting, T.; Kohl, I.; Mayer, E.; Liedl, K. R. Chem. Eur. J. 2002, 8, 66-73.
48. Voegele, A. F.; Tautermann, C. S.; Loerting, T.; Liedl, K. R. Chem. Eur. J. 2002, 8, 5644-5651.