Ab Initio (Density Functional) Study of the Exchange Coupling Constant in Di-μ-oxo-Bridged Copper(II) Dimers: A Valence Bond/Broken Symmetry Approach

Journal of Physical Chemistry A

Volumn 104, Issue 10, 2000, Pages 2091-2097

  Blanchet Boiteux, Catherine ^a   Mouesca, Jean Marie ^a  

^a CEA GRENOBLE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000759575     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp993535r     Document Type: Article

References (36)

1. Kahn, O. Molecular Magnetism; VCH Publishers: New York, 1993.
2. Aebersold, M. A.; Gillon, B.; Plantevin, O.; Pardi, L.; Kahn, O.; Bergerat, P.; vonSeggern, I.; Tuczek, F.; Öhtröm, L.; Grand, A.; Lelièvre-Berna, E. J. Am. Chem. Soc. 1998, 120, 5238-5245.
3. Ruiz, E.; Cano, J.; Alvarez, S.; Alemany, P. J. Am. Chem. Soc. 1998, 120, 11122.
4. Crawford, W. H.; Richardson, H. W.; Wasson, J. R.; Hodgson, D. J.; Hatfield, W. E. Inorg. Chem. 1976, 15, 2107.
5. Ruiz, E.; Alemany, P.; Alvarez, S.; Cano, J. Inorg. Chem. 1997, 36, 3683-3688.
6. Ruiz, E.; Alvarez, S.; Alemany, P. Chem. Commun. 1998, 2767-2768.
7. Noodleman, L. J. Chem. Phys. 1981, 74, 5737-5743.
8. Noodleman, L.; Case, D. A. Adv. Inorg. Chem. 1992, 38, 423-470.
9. Frisch, M. J.; et al. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1994.
10. Tuczek, F.; Solomon, E. I. J. Am. Chem. Soc. 1994, 116, 6916-6924.
11. Tolman, W. B. Acc. Chem. Res. 1997, 30, 227-237.
12. Flock, M.; Pierloot, K. J. Phys. Chem. A 1999, 103, 95-102.
13. Zang, Y.; Dong, Y.; Que, L.; Kauffmann, K.; Münck, E. J. Am. Chem. Soc. 1995, 117, 1169-1170.
14. McGrady, J. E.; Stranger, R. J. Am. Chem. Soc. 1997, 119, 8512-8522.
15. Hay, P. J.; Thibeault, J. C.; Hoffmann, R. J. Am. Chem. Soc. 1975, 97, 4884-4899.
16. Caballol, R.; Castell, O.; Illas, F.; Moreira, P. R.; Malrieu, J. P. J. Phys. Chem. A 1997, 101, 7860.
17. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41-51.
18. teVelde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84-98.
19. Blanchet-Boiteux, C.; Mouesca, J.-M. J. Am. Chem. Soc. 2000, 122, 861-869.
20. Kahn, O.; Briat, B. J. Chem. Soc. Trans. 2 1976, 72, 268.
21. Kahn, O.; Briat, B. J. Chem. Soc. Trans. 2 1976, 72, 1441.
22. Kahn, O.; Charlot, M. F. Nouv. J. Chim. 1980, 4, 567-576.
23. Hart, J. R.; Rappé, A. K.; Gorun, S. M.; Upton, T. H. J. Phys. Chem. 1992, 96, 6255-6263.
24. Ruiz, E.; Cano, J.; Alvarez, S.; Alemany, P. J. Comput. Chem. 1999, 20, 1391-1400.
25. Noodleman, L.; Davidson, E. R. Chem. Phys. 1986, 109, 131-143.
26. Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52-59.
27. Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, 12, 169-190.
28. Bickelhaupt, F. M.; Baerends, E. J.; Ravenek, W. Inorg. Chem. 1990, 29, 350-354.
29. Ziegler, T. Chem. Rev. 1991, 91, 651-667.
30. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
31. Painter, G. S. Phys. Rev. 1981, B24, 4264-4270.
32. Becke, A. D. Phys. Rev. 1988, A38, 3098-3100.
33. Perdew, J. P. Phys. Rev. 1986, B33, 8822-8824.
34. VanKalkeren, G.; Schmidt, W. W.; Block, R. Physica 1979, 97B, 315.
35. Didziulis, S. V.; Cohen, S. L.; Gewirth, A. A.; Solomon, E. I. J. Am. Chem. Soc. 1988, 110, 250.
36. Anderson, P. W. Phys. Rev. 1959, 115, 2-13.