Ab Initio Study of the Mechanism of the Binding of Triplet O2 to Hemocyanin

Inorganic Chemistry

Volumn 35, Issue 18, 1996, Pages 5207-5212

  Bernardi, Fernando ^a   Bottoni, Andrea ^a   Casadio, Rita ^a   Fariselli, Piero ^b   Rigo, Adelio ^b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b UNIVERSITY OF PADOVA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 2542606953     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic960102j     Document Type: Article

References (38)

1. Volbeda, A.; Hol, W. G. J. J. Mol. Biol. 1989, 209, 249.
2. Magnus, K.; Ton-That, H.; Carpenter, J. E. In Bioinarganic Chemistry of Copper, Karlin, K. D., Tyeklar, Z., Eds.; Chapman & Hall: New York, 1993; pp 143-150. Magnus, K.; Hazes, B.; Ton-That, H.; Bonaventura, C.; Bonaventura, J.; Hoi, W. G. J. Protein Struc. Func. Gen. 1994, 19, 302.
3. Magnus, K.; Ton-That, H.; Carpenter, J. E. In Bioinarganic Chemistry of Copper, Karlin, K. D., Tyeklar, Z., Eds.; Chapman & Hall: New York, 1993; pp 143-150. Magnus, K.; Hazes, B.; Ton-That, H.; Bonaventura, C.; Bonaventura, J.; Hoi, W. G. J. Protein Struc. Func. Gen. 1994, 19, 302.
4. (a) Loehr, J. S.; Freedman, T. B.; Loehr, T. M. Biochem. Biophys. Res. Commun. 1974, 56, 510.
5. (b) Freedman, T. B.; Loehr, J. S.; Loehr, T. M. J. Am. Chem. Soc. 1976, 98, 2809.
6. (c) Larrabee, J. A.; Spiro, T. G. J. Am. Chem. Soc. 1980, 102, 4217.
7. (a) Himmelwright, R. S.; Eickman, N. C.; LuBien, C. D.; Lerch, K.; Solomon, E. I. J. Am. Chem. Soc. 1980, 102, 7339.
8. (b) Solomon, E. I.; Penfield, K. W.; Wilcox, D. E. Struct. Bonding 1983, 53, 1.
9. (c) Solomon, E. I. Pure Appl. Chem. 1983, 55, 1069. Himmelwright, R. S.; Eickman, N. C.; Solomon, E. I. J. Am. Chem. Soc. 1979, 101, 1576.
10. (c) Solomon, E. I. Pure Appl. Chem. 1983, 55, 1069. Himmelwright, R. S.; Eickman, N. C.; Solomon, E. I. J. Am. Chem. Soc. 1979, 101, 1576.
11. (a) Brown, J. M.; Powers, L.; Kincaid, B.; Larrabee, J. A.; Spiro, T. G. J. Am. Chem. Soc. 1980, 102, 4211.
12. Woolery, G. L.; Powers, L.; Winkler, M.; Solomon, E. I.; Spiro, T. G. J. Am. Chem. Soc. 1984, 106, 86.
13. (c) Woolery, G. L.; Powers, L.; Winkler, M.; Solomon, E. I.; Lerch, K.; Spiro, T. G. Biochim. Biophys. Acta 1984, 788, 155.
14. (a) Ross, P. K.; Solomon, E. I. J. Am. Chem. Soc. 1991, 113, 3246.
15. (b) Solomon, E. I.; Baldwin, M. J.; Lowery, M. D. Chem. Rev. 1992, 92, 521.
16. (c) Solomon, E. I.; Lowery, M. D. Science 1993, 259, 1575.
17. (d) Maddaluno, J.; Giessner-Prettre, C. Inorg. Chem. 1991, 30, 3439.
18. (e) Eisenstein, O.; Giessner-Prettre, C.; Maddaluno, J.; Stussi, D.; Weber, J. Arch. Biochem. Biophys. 1992, 290, 247.
19. (f) Bernardi, F.; Bottoni, A.; Casadio, R.; Fariselli, P.; Rigo, A. Int. J. Quantum Chem. 1996, 58, 109.
20. Andersson, K.; Malmqvist, P.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483. Andersson, K.; Malmqvist, P.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
21. Andersson, K.; Malmqvist, P.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483. Andersson, K.; Malmqvist, P.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
22. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
23. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
24. UniChem DGauss, Version 2.3.1, Cray Research, Inc., 1994. This version, where the authors have implemented the computation of the Hessian matrix used in the geometry optimization, provides geometries which are slightly different but more accurate than those obtained with the previous version 2.1 and used in ref 6f.
25. (a) Vosko, H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1220.
26. (b) Becke, A. D. Phys. Rev. A 1988, 38, 3098. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
27. (b) Becke, A. D. Phys. Rev. A 1988, 38, 3098. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
28. (c) Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
29. (d) Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
30. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
31. Sherwood, P.; Hoffmann, R. Inorg. Chem. 1989, 28, 509.
32. (a) Salem, L.; Rowland, C. Angew. Chem., Int. Ed. Engl. 1972, 11, 92.
33. (b) Hay, P. J.; Thibeault, J. C.; Hoffmann, R. J. Am. Chem. Soc. 1975, 97, 4884.
34. MOLCAS version 2: Andersson, K.; Fulscher, M. P.; Lindth, R.; Malmqvist, P.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Widmark, P. O. University of Lund, Sweden, and IBM Sweden, 1991.
35. Tatewaky, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205.
36. 10d
37. Gaussian 92/DFT, Revision G.I: Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian, Inc., Pittsburgh PA, 1993.
38. Bernardi, F.; Bottoni, A.; Celani, P.; Olivucci, M.; Robb, M. A.; Venturini, A. Chem. Phys. Lett. 1992, 192, 229.