Exchange coupling in oxalato-bridged copper(II) binuclear compounds: A density functional study

Chemistry - A European Journal

Volumn 4, Issue 3, 1998, Pages 476-484

  Cano, Joan ^a   Alemany, Pere ^a   Alvarez, Santiago ^a   Verdaguer, Michel ^b   Ruiz, Eliseo ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b CNRS   (France)

Author keywords

Binocular complexes; Copper; Correlation analysis; Density functional calculations

Indexed keywords

EID: 0001418655     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19980310)4:3<476::AID-CHEM476>3.0.CO;2-8     Document Type: Article

References (51)

1. D. Gatteschi, O. Kahn, J. S. Miller, F. Palacio, Magnetic Molecular Materials, Kluwer Academic, Dordrecht, 1991.
2. O. Kahn, Y. Pei, Y. Journaux, in Inorganic Materials (Eds.: Q. W. Bruce, D. O'Hare), Wiley, Chichester, 1992.
3. O. Kahn, Molecular Magnetism, VCH, New York, 1993.
4. P. J. Hay, J. C. Thibeault, R. Hoffmann, J. Am. Chem. Soc. 1975, 97, 4884.
5. T = 2J.
6. S. Alvarez, M. Julve, M. Verdaguer, Inorg. Chem. 1990, 29, 4500.
7. A. Caneschi, D. Gatteschi, A. Grand, T. Laugier, L. Pardi, P. Rey, Inorg. Chem. 1988, 27, 1031.
8. J. C. Colin, T. Mallah, Y. Journaux, F. Lloret, M. Julve, C. Bois, Inorg. Chem. 1996, 35, 4170.
9. W. A. Hatfield, Inorg. Chem. 1983, 22, 833.
10. U. Koelle, H. Lueken, K. Handrick, H. Schilder, J. K. Burdett, S. Balleza, Inorg. Chem. 1995, 34, 6273.
11. R. Vicente, J. Ribas, S. Alvarez, A. Seguí, X. Solans, M. Verdaguer, Inorg. Chem. 1987, 26, 4004.
12. H. Astheimer, W. Haase, J. Chem. Phys. 1986, 85, 127.
13. O. Castell, J. Miralles, R. Caballol, Chem. Phys. 1994, 179, 377.
14. O. Castell, R. Caballol, V. M. García, K. Handrick, Inorg. Chem. 1996, 35, 1609.
15. M. F. Charlot, M. Verdaguer, Y. Journaux, P. de Loth, J. P. Daudey, Inorg. Chem. 1994, 33, 3802.
16. P. de Loth, P. Cassoux, J. P. Daudey, J. P. Malrieu, J. Am. Chem. Soc. 1981, 103, 4007.
17. P. de Loth, J. P. Daudey, H. Astheimer, L. Walz, W. Haase, J. Chem. Phys. 1985, 82, 5048.
18. P. de Loth, P. Karafiloglou, J. P. Daudey, O. Kahn, J. Am. Chem. Soc. 1988, 110, 5676.
19. J. P. Daudey, P. de Loth, J. P. Malrieu, in Magneto-Structural Correlations in Exchange Coupled Systems (Eds.: R. D. Willett, D. Gatteschi, O. Kahn), Kluwer Academic, Dordrecht, 1985.
20. K. Fink, R. Fink, V. Staemmler, Inorg. Chem. 1994, 33, 6219.
21. C. Wang, K. Fink, V. Staemmler, Chem. Phys. 1994, 201, 87.
22. E. Ruiz, P. Alemany, S. Alvarez, J. Cano, J. Am. Chem. Soc. 1997, 119, 1927.
23. R. G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
24. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
25. Gaussian 94 (Revision C.3), M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. P. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian, Pittsburgh, PA, 1995.
26. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
27. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
28. A. Schafer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
29. L. Noodleman, C. Y. Peng, D. A. Case, J. M. Mouesca, Coord. Chem. Rev. 1995, 144, 199.
30. L. Noodleman, D. A. Case, Adv. Inorg. Chem. 1992, 38, 423.
31. L. Noodleman. E. R. Davidson, Chem. Phys. 1986, 109, 131.
32. L. Noodleman, J. Chem. Phys. 1981, 74, 5737.
33. M. Julve, M. Verdaguer, A. Gleizes, M. Philoche-Levisalles, O. Kahn, Inorg. Chem. 1984, 23, 3808.
34. T. R. Felthouse, E. J. Laskowski, D. N. Hendrickson, Inorg. Chem. 1977, 16, 1077.
35. O. Kahn, Angew. Chem. 1985, 97, 837; Angew. Chem. Int. Ed. Engl. 1985, 24, 834.
36. O. Kahn, Angew. Chem. 1985, 97, 837; Angew. Chem. Int. Ed. Engl. 1985, 24, 834.
37. E. Ruiz, P. Alemany, S. Alvarez, J. Cano, Inorg. Chem. 1997, 36, 3683.
38. P. Román, C. Guzmán-Miralles, A. Luque, J. I. Beitia, J. Cano, F. Lloret, M. Julve, S. Alvarez, Inorg. Chem. 1996, 35, 3741.
39. A. Escuer, R. Vicente, J. Ribas, J. Jaud, B. Raynaud, Inorg. Chim. Acta 1994, 216, 139.
40. A. Bencini, A. C. Fabretti, C. Zanchini, P. Zannini, Inorg. Chem. 1987, 26, 1445.
41. M. Julve, J. Faus, M. Verdaguer, A. Gleizes, O. Kahn, unpublished results.
42. M. Julve, J. Faus, M. Verdaguer, A. Gleizes, J. Am. Chem. Soc. 1984, 106, 8306.
43. A. Gleizes, M. Julve, M. Verdaguer, J. A. Real, J. Faus, X. Solans, J. Chem. Soc. Dalton Trans. 1992, 3209.
44. J. A. Real, J. Borras, X. Solans, M. Font-Altaba, Transition Met. Chem. 1987, 12, 254.
45. L. Soto, J. García, E. Escriva, J.-P. Legros, J.-P. Tuchagues, F. Dahan, A. Fuertes, Inorg. Chem. 1989, 28, 3378.
46. G. De Munno, M. Julve, F. Lloret, J. Cano, A. Caneschi, Inorg. Chem. 1995, 34, 2048.
47. R. Broer, W. J. A. Maaskant, Chem. Phys. 1986, 102, 103.
48. F. Lloret, J. Cano, personal communication.
49. H. Oshio, U. Nagashima, Inorg. Chem. 1992, 31, 3295.
50. J. Suárez-Varela, J. M. Dominguez-Vera, E. Colacio, J. C. Avila-Rosón, M. A. Hidalgo, D. Martín-Ramos, J. Chem. Soc. Dalton Trans. 1995, 2143.
51. R. Cortés, M. K. Urtiaga, L. Lezama, M. I. Arriortúa, T. Rojo, Inorg. Chem. 1994, 33, 829.