A Theoretical Study of the Exchange Coupling in Hydroxo- and Alkoxo-Bridged Dinuclear Oxovanadium(IV) Compounds

European Journal of Inorganic Chemistry

Volumn , Issue 1, 2004, Pages 143-153

  Rodríguez Fortea, Antonio ^a   Alemany, Pere ^a   Alvarez, Santiago ^a   Ruiz, Eliseo ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Density functional calculations; Exchange coupling; Magnetic properties; Magneto structural correlations; Vanadium

Indexed keywords

COPPER COMPOUNDS; EXCHANGE COUPLING; VANADIUM COMPOUNDS;

COMPUTATIONAL STRATEGY; COUPLING CONSTANTS; DENSITY-FUNCTIONAL CALCULATIONS; DENSITY-FUNCTIONAL STUDY; DINUCLEAR; EDGE SHARING; MAGNETOSTRUCTURAL CORRELATIONS; OCTAHEDRALLY COORDINATED; OXOVANADIUM; THEORETICAL STUDY;

DENSITY FUNCTIONAL THEORY;

ALKANE; HYDROXYL GROUP; VANADIUM DERIVATIVE;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ELECTRON; EXCHANGE COUPLING; MAGNETISM; MATHEMATICAL ANALYSIS; MODEL; PREDICTION; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 1642471704     PISSN: 14341948     EISSN: None     Source Type: Journal    
DOI: 10.1002/ejic.200300493     Document Type: Article

References (81)

1. B. Guha, Proc. Roy. Soc. 1951, 206, 353.
2. O. Kahn, Y. Pei, Y. Journaux, Inorganic Materials, John Wiley & Sons, Chichester, 1992.
3. O. Kahn, Molecular Magnetism, VCH Publishers, New York, 1993.
4. O. Kahn, Magnetism: A Supramolecular Function NATO ASI Series, Vol. 484, Kluwer, Dordrecht, 1996.
5. D. Gatteschi, O. Kahn, J. S. Miller, F. Palacio, Magnetic Molecular Materials, Kluwer Academic, Dordrecht, 1991.
6. J. S. Miller, M. Drillon, Magnetism: Molecules to Materials, Vol. 1 and 2, Wiley-VCH, Weinheim, 2001.
7. E. Coronado, P. Delhaes, D. Gatteschi, J. S. Miller, Magnetic Molecular Materials: From Molecular Assemblies to the Devices NATO ASI Series, Vol. 321, Kluwer, Dordrecht, 1996.
8. V. H. Crawford, H. W. Richardson, J. R. Wasson, D. J. Hodgson, W. E. Hatfield, Inorg. Chem. 1976, 15, 2107.
9. D. J. Hodgson, Prog. Inorg. Chem. 1975, 19, 173.
10. E. D. Estes, W. E. Hatfield, D. J. Hodgson, Inorg. Chem. 1974, 13, 1654.
11. D. L. Lewis, W. E. Hatfield, D. J. Hodgson, Inorg. Chem. 1972, 11, 2216.
12. T. P. Mitchell, W. H. Bernard, J. R. Wasson, Acta Crystallogr., Sect. B 1970, 26, 2096.
13. A. Butler, C. J. Carrano, Coord. Chem. Rev. 1991, 109, 61.
14. N. D. Chasteen, Vanadium in Biological Systems, Kluwer Academic Publishers, Dordrecht, 1990.
15. D. Rehder, Angew. Chem. Int. Ed. Engl. 1991, 30, 148.
16. C. J. Carrano, C. M. Nunn, R. Quan, J. A. Bonadies, V. L. Pecoraro, Inorg. Chem. 1990, 29, 944.
17. S. L. Castro, M. E. Cass, F. J. Hollander, S. L. Bartley, Inorg. Chem. 1995, 34, 466.
18. W. R. Harris, C. J. Carrano, J. Inorg. Biochem. 1984, 22, 201.
19. Y. Sun, B. R. James, S. J. Rettig, C. Orvig, Inorg. Chem. 1996, 35, 1667.
20. Y. Sun, M. Melchior, D. A. Summers, R. C. Thompson, S. J. Rettig, C. Orvig, Inorg. Chem. 1998, 37, 3119.
21. M. R. Bond, L. M. Mokry, T. Otieno, J. Thompson, C. J. Carrano, Inorg. Chem. 1995, 34, 1894.
22. G. Villeneuve, P. Amorós, D. Beltrán, M. Drillon, Organic and Inorganic Low-Dimensional Crystalline Materials, Plenum, New York, 1987, Vol. B168.
23. G. Villeneuve, K. H. Suh, P. Amorós, N. Casañ-Pastor, D. Beltrán-Porter, Chem. Mater. 1992, 4, 108.
24. O. Centi, F. Trifiro, J. R. Ebner, V. M. Franchetti, Chem. Rev. 1988, 88, 55.
25. D. Beltrán, P. Amorós, R. Ibañez, E. Martinez, A. Beltrán, A. LeBail, G. Ferey, G. Villeneuve, Solid State Ionics 1989, 32-33, 57.
26. D. Beltrán-Porter, A. Beltrán-Porter, P. Amorós, R. Ibañez, E. Martinez, A. LeBail, G. Ferey, G. Villeneuve, Eur. J. Solid State Inorg. Chem. 1991, 28, 131.
27. M. T. Pope, Heteropoly and Isopoly Oxometalates, Springer, New York, 1983.
28. V. M. Day, W. G. Klemperer, Science 1985, 228, 533.
29. A. P. Ginsberg, E. Koubek, H. J. Williams, Inorg. Chem. 1966, 5, 1657.
30. E. F. Hasty, T. J. Colburn, D. N. Hendrickson, Inorg. Chem. 1973, 12, 2414.
31. A. Syamal, Coord. Chem. Rev. 1975, 16, 309.
32. K. Wieghardt, U. Bossek, K. Volckmar, W. Swiridoff, J. Weiss, Inorg. Chem. 1984, 23, 1387.
33. A. Neves, K. Wieghardt, B. Nuber, J. Weiss, Inorg. Chim. Acta 1988, 150, 183.
34. W. Plass, Angew. Chem. Int. Ed. Engl. 1996, 35, 627.
35. N. S. Dean, M. R. Bond, C. J. O'Connor, C. J. Carrano, Inorg. Chem. 1996, 35, 7643.
36. S. Burojevic, I. Shweky, A. Bino, D. A. Summers, R. C. Thompson, Inorg. Chim. Acta 1996, 251, 75.
37. A. S. Ceccato, A. Neves, M. A. de Brito, S. M. Drechsel, A. S. Mangrich, R. Werner, W. Haase, A. Bortoluzzi, J. Chem. Soc., Dalton Trans. 2000, 1567.
38. R. Das, K. K. Nanda, A. K. Mukherjee, M. Mukherjee, M. Helliwell, K. Nag, J. Chem. Soc., Dalton Trans. 1993, 2241.
39. F. Jiang, O. P. Anderson, S. M. Miller, J. Chen, M. Mahroof-Tahir, D. C. Crans, Inorg. Chem. 1998, 37, 5439.
40. X. Li, M. S. Lah, V. Pecoraro, Inorg. Chem. 1988, 27, 4657.
41. M. E. Cass, D. L. Greene, R. M. Buchanan, C. G. Pierpont, J. Am. Chem. Soc. 1983, 105, 2680.
42. M. Velayutham, B. Varghese, S. Subramanian, Inorg. Chem. 1998, 37, 1336.
43. Z.-H. Zhou, H.-L. Wan, S.-Z. Hu, K.-R. Tsai, Inorg. Chim. Acta 1995, 237, 193.
44. W. Plass, Inorg. Chem. 1997, 36, 2200.
45. M. I. Khan, Y.-D. Chang, Q. Chen, J. Salta, Y.-S. Lee, C. J. O'Connor, J. Zubieta, Inorg. Chem. 1994, 33, 6340.
46. W. Plass, Z. Anorg. Allg. Chem. 1997, 623, 1290.
47. L. Zhang, Z. Chen, Chem. Phys. Lett. 2001, 345, 353.
48. L. M. Lawson Daku, S. Borshch, V. Robert, B. Bigot, Phys. Rev. B 2001, 63, 174439.
49. S. Petit, S. A. Borshch, V. Robert, J. Am. Chem. Soc. 2002, 124, 1744.
50. E. Ruiz, P. Alemany, S. Alvarez, J. Cano, Inorg. Chem. 1997, 36, 3683.
51. E. Ruiz, P. Alemany, S. Alvarez, J. Cano, J. Am. Chem. Soc. 1997, 119, 1297.
52. E. Ruiz, J. Cano, S. Alvarez, P. Alemany, J. Am. Chem. Soc. 1998, 120, 11122.
53. E. Ruiz, J. Cano, S. Alvarez, P. Alemany, J. Comput. Chem. 1999, 20, 1391.
54. E. Ruiz, S. Alvarez, P. Alemany, Chem. Commun. 1998, 2767.
55. E. Ruiz, S. Alvarez, A. Rodríguez-Fortea, P. Alemany, Y. Pouillon, C. Massobrio, in Magnetism: Molecules to Materials, Vol. 2 (Eds.: J. S. Miller, M. Drillon), Wiley-VCH, Weinheim, 2001, p. 227-279.
56. A. Rodríguez-Fortea, P. Alemany, S. Alvarez, E. Ruiz, Chem. Eur. J. 2001, 7, 627.
57. J. Cano, P. Alemany, S. Alvarez, M. Verdaguer, E. Ruiz, Chem. Eur. J. 1998, 4, 476.
58. J. Cano, E. Ruiz, P. Alemany, F. Lloret, S. Alvarez, J. Chem. Soc., Dalton Trans. 1999, 1669.
59. J. Cano, A. Rodríguez-Fortea, P. Alemany, S. Alvarez, E. Ruiz, Chem. Eur. J. 2000, 6, 327.
60. A. Rodríguez-Fortea, P. Alemany, S. Alvarez, E. Ruiz, A. Scuiller, C. Decroix, V. Marvaud, J. Vaissermann, M. Verdaguer, I. Rosenman, M. Julve, Inorg. Chem. 2001, 40, 5868.
61. W. Koch, M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim, 2000.
62. V. Polo, E. Kraka, D. Cremer, Theor. Chem. Acc. 2002, 107, 291.
63. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
64. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Menucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Ciolowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. A. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian 98, Gaussian, Inc., Pittsburgh, PA, 1998.
65. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
66. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
67. A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
68. A. Schaefer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, 5829.
69. C. Desplanches, E. Ruiz, A. Rodríguez-Fortea, S. Alvarez, J. Am. Chem. Soc. 2002, 124, 5197.
70. O. Kahn, B. Briat, J. Chem. Soc., Faraday Trans. 2 1976, 72, 1441.
71. O. Kahn, B. Briat, J. Chem. Soc., Faraday Trans. 2 1976, 72, 268.
72. O. Kahn, B. Briat, J. Galy, J. Chem. Soc., Dalton Trans. 1977, 1453.
73. O. Kahn, M. F. Charlot, Nouv. J. Chim. 1980, 4, 567.
74. O. Kahn, Angew. Chem. Int. Ed. Engl. 1985, 24, 834.
75. C. Kollman, O. Kahn, Acc. Chem. Res. 1993, 26, 259.
76. J. J. Girerd, Y. Journaux, O. Kahn, Chem. Phys. Lett. 1981, 82, 534.
77. E. J. Baerends, O. V. Gritsenko, J. Phys. Chem. A 1997, 101, 5383.
78. R. Stowasser, R. Hoffmann, J. Am. Chem. Soc. 1999, 121, 3414.
79. A. Rodríguez-Fortea, E. Ruiz, P. Alemany, S. Alvarez, manuscript to be submitted.
80. J. Cabrero, C. J. Calzado, D. Maynau, R. Caballol, J. P. Malrieu, J. Phys. Chem. A 2002, 106, 8146.
81. P. J. Hay, J. C. Thibeault, R. Hoffmann, J. Am. Chem. Soc. 1975, 97, 4884.