Magnetic anisotropy of [Mo(CN)7]4- anions and fragments of cyano-bridged magnetic networks

Journal of Physical Chemistry A

Volumn 109, Issue 32, 2005, Pages 7251-7257

  Chibotaru, Liviu F ^a   Hendrickx, Marc F A ^a   Clima, Sergiu ^a   Larionova, Joulia ^b   Ceulemans, Arnout ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b UNIVERSITÉ DE MONTPELLIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; MAGNETIC ANISOTROPY; NEGATIVE IONS; PRISMS; QUANTUM THEORY; TENSORS;

CYANO-BRIDGED MAGNETIC MATERIALS; HEPTACYANOMOLYBDATE; LIGAND FIELD ANALYSIS; QUANTUM CHEMISTRY;

MOLYBDENUM COMPOUNDS;

EID: 24644436044     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp051858j     Document Type: Article

References (38)

1. (a) Boyd, P. D. W.; Li, Q.; Vincent, J. B.; Folting, K.; Chang, H. R.; Streib, W. E.; Huffman, J. C.; Christou, G.; Hendrickson, D. J. Am. Chem. Soc. 1988, 110, 8537-8539.
2. (b) Caneschi, A.; Gatteschi, D.; Sessoli, R.; Barra, A. L.; Brunel, L. C.; Guillot, M. J. Am. Chem. Soc. 1991, 113, 5873-5874.
3. (c) Sessoli, R.; Gatteschi, D.; Caneschi, A.; Novak, M. Nature 1993, 365, 141-143.
4. (d) Sessoli, R.; Tsai, H. L.; Schake, A. R.; Wang, S.; Vincent, J. B.; Folting, K.; Gatteschi, D.; Christou, G.; Hendrickson, D. J. Am. Chem. Soc. 1993, 115, 1804-1816.
5. (e) Awschalom, D. D.; Di Vincenzo, D. P. Phys. Today 1995, 48, 43.
6. (f) Dahlberg, E. D.; Zhu, J.-G. Phys. Today 1995, 48, 34-41.
7. Gatteschi, D.; Sorace, L. J. Solid State Chem. 2001, 159, 253-261.
8. Kahn, O. Molecular Magnetism; VCH Publishers: New York, 1993.
9. Bencini, A.; Gatteschi, D. EPR of Exchange Coupled Systems; Springer-Verlag: Berlin, 1990.
10. Moria, T. In Magnetism; Rado, G. T., Suhl, H., Eds.; Academic Press: New York, 1963.
11. Rossman, R. G.; Tsay, F. D.; Gray, H. B. Inorg. Chem. 1973, 12, 824-829.
12. Drew, M. G. B.; Mitchell, P. C. H.; Pygal, C. E. J. Chem. Soc., Dalton Trans. 1977, 1071-1077.
13. Hursthouse, M. B.; Malik, K. M. A.; Soares, A. M.; Gibson, J. F.; Griffith, W. P. Inorg. Chim. Acta 1980, 45, L81-L82.
14. Kahn, O.; Larionova, J.; Quahab, L. Chem. Commun. 1999, 945-952.
15. Larionova, J.; Willemin, S.; Donnadieu, B.; Henner, B.; Guérin, C.; Gillon, B.; Goujon, A. J. Phys. Chem. Solids 2004, 65, 677-691.
16. (a) Larionova, J.; Kahn, O.; Golhen, S.; Quahab, L.; Clérac, R. Inorg. Chem. 1998, 38, 3621-3627.
17. (b) Larionova, J.; Clérac, R.; Sanchiz, J.; Kahn, O.; Golhen, S.; Quahab, L. J. Am. Chem. Soc. 1998, 120, 13088-13095.
18. (a) Larionova, J.; Kahn, O.; Golhen, S.; Quahab, L.; Clérac, R. J. Am. Chem. Soc. 1999, 121, 3349-3356.
19. (b) Le Goff, X. F.; Clérac, R.; Coulon, C.; Donnadieu, B. J. Phys. IV 2004, 633-636.
20. (a) Willemin, S.; Le Goff, X. F.; Donnadieu, B.; Clérac, R.; Guérin, Ch.; Henner, B.; Larionova, J., to be submitted for publication,
21. (b) Larionova, J.; Clérac, R.; Donnadieu, B.; Guérin, Ch. Chem.-Eur. J. 2002, 8, 2712.
22. Mironov, V. S.; Chibotaru, L. F.; Ceulemans, A. J. Am. Chem. Soc. 2003, 125, 9750-9760.
23. 3v), and capped trigonal prism. The obtained results show that the most probable geometry corresponds to the capped trigonal prism. The capped octahedral geometry was also found as a possible local environment, but with lesser probability. (Willemin, S.; Larionova, J.; Bolvin, H.; Donnadieu, B.; Le Goff, X. F.; Ruiz, E.; Guerin, Ch.; Henner, B. Polyhedron 2005, 24, 1033-1046.)
24. Chibotaru, L. F.; Larionova, J.; Hendrickx, M. F. A.; Clima, S.; Ceulemans A. Katholieke Universiteit Leuven, Belgium, to be submitted for publication.
25. Hendrickx, M. F. A.; Mironov, V. S.; Chibotaru, L. F.; Ceulemans A. Inorg. Chem. 2004, 43, 3142-3150.
26. RCC basis set for molybdenum is available in MOLCAS 6.0.
27. MOLCAS, version 6.0; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222.
28. Douglas N.; Kroll N. M. Ann. Phys. 1974, 82, 89.
29. Malmqvist, P. A.; Roos, B. O.; Schimmelpfennig, B. Chem. Phys. Lett. 2002, 357, 230-240.
30. Hendrickx, M. F. A.; Mironov, V. S.; Chibotaru, L. F.; Ceulemans A. J. Am. Chem. Soc. 2003, 125, 3694-3695.
31. 2, eq 1, is not sensitive to the tuning procedure.
32. Griffith, J. S. The Theory of Transition-Metal Ions; Cambridge University Press: Cambridge, 1971.
33. As in the case of pentagonal bipyramid, we disregard the admixture of excited configurations via electron repulsion for similar reasons.
34. Abragam, A.; Bleaney, B. Electron Paramagnetic Resonance of Transition Ions; Clarendon Press: Oxford, 1970.
35. Ceulemans, A.; Debuyst, R.; Dejehet, F.; King, G. S. D.; Vanhecke, M.; Vanquickenborne, L. G. J. Phys. Chem. 1990, 94, 105-113.
36. 3) are to be satisfied.
37. Landau, L. D.; Lifshitz, E. M. Quantum Mechanics, 2nd ed.; Pergamon Press: Oxford, 1975.
38. z = 0.