Spin density maps for the ferrimagnetic chain compound MnCu(pba)(H2O)3·2H2O (pba = 1,2-propylenebis(oxamato)): Polarized neutron diffraction and theoretical studies

Journal of the American Chemical Society

Volumn 119, Issue 15, 1997, Pages 3500-3506

  Baron, Valéry ^a   Gillon, Béatrice ^a   Cousson, Alain ^a   Mathonière, Corine ^b   Kahn, Olivier ^b   Grand, André ^b   Öhrström, Lars ^c   Delley, Bernard ^e   Bonnet, Michel ^d   Boucherie, Jean Xavier ^d  

^a CEA SACLAY   (France)

^b INST CHIM MATIERE COND BORDEAUX   (France)

^c CNRS   (France)

^d CEA GRENOBLE   (France)

^e PAUL SCHERRER INSTITUTE   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

METAL COMPLEX;

ARTICLE; DRUG STRUCTURE; MAGNETISM; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; X RAY DIFFRACTION;

EID: 16944367421     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9641620     Document Type: Article

References (40)

1. Miller, J. S.; Calabrese, J. C.; Epstein, A. J.; Bigelow, R. W.; Zang, J. H.; Reiff, W. M. J. Chem. Soc., Chem. Commun. 1986, 1026.
2. Pei, Y.; Verdaguer, M.; Kahn, O.; Sletten, J.; Renard, J. P. J. Am. Chem. Soc. 1986, 108, 428.
3. Kahn, O.; Pei, Y.; Verdaguer, M.; Renard, J. P.; Sletten, J. J. Am Chem. Soc. 1988, 110, 782.
4. Nakatani, K.; Bergerat, P.; Codjovi, E.; Mathonière, C.; Pei, Y.; Kahn, O. Inorg. Chem. 1991, 30, 3977.
5. Stumpf, H. O.; Pei, Y.; Kahn, O.; Sletten, J.; Renard, J. P. J. Am. Chem. Soc. 1993, 115, 6738.
6. Stumpf, H. O.; Ouahab, L.; Pei, Y.; Grandjean, D.; Kahn, O. Science 1993, 261, 447.
7. Stumpf, H. O.; Ouahab, L.; Pei, Y.; Bergerat, P.; Kahn, O. J. Am. Chem. Soc. 1994, 116, 3866.
8. Stumpf, H. O.; Pei, Y.; Michaut, C; Kahn, O.; Renard, J. P.; Ouahab, L. Chem. Mater. 1994, 6, 257.
9. Pei, Y.; Kahn, O.; Nakatani, K.; Codjovi, E.; Mathonière, C.; Sletten, J. J. Am. Chem. Soc. 1991, 113, 6558.
10. Nakatani, K.; Carriat, J. Y.; Journaux, Y.; Kahn, O.; Lloret, F.; Renard, J. P.; Pei, Y.; Sletten, J.; Verdaguer, M. J. Am. Chem. Soc. 1989, 111, 5739.
11. (l 1) Zhong, Z. J.; Matsumoto, H.; Okawa, H.; Kida, S. Chem. Lett. 1990, 87.
12. Tamaki, H.; Zhong, Z. J.; Matsumoto, N.; Kida, S.; Koikawa, M.; Achiwa, N.; Hashimoto, Y.; Okawa, H. J. Am. Chem. Soc. 1992, 114, 6974.
13. Decurtins, S.; Schmalle, H. W.; Oswald, H. R.; Linden, A.; Ensling, J.; Gütlich, P.; Hauser, A. Inorg. Chim. Acta 1994, 276, 65.
14. Okawa, H.; Mitsumi, M.; Ohba, M.; Kodera, M.; Matsumoto, N. Bull Chem. Soc. Jpn. 1994, 67, 2139.
15. Mathonière, C.; Nuttall, C. J.; Carling, S. G.; Day, P. Inorg. Chem. 1996, 35, 1201.
16. Tamaki, H.; Mitsumi, M.; Nakamura, K.; Matsumoto, N.; Kida, S.; Okawa, H.; Iijima, S. Chem. Lett. 1992, 1975. Decurtins, S.; Schmalle, H. W.; Pellaux, R.; Schneuwly, P.; Hauser, A. Inorg. Chem. 1996, 35, 1451.
17. Tamaki, H.; Mitsumi, M.; Nakamura, K.; Matsumoto, N.; Kida, S.; Okawa, H.; Iijima, S. Chem. Lett. 1992, 1975. Decurtins, S.; Schmalle, H. W.; Pellaux, R.; Schneuwly, P.; Hauser, A. Inorg. Chem. 1996, 35, 1451.
18. Lloret, F.; Ruiz, R.; Juive, M.; Faus, J.; Journaux, Y.; Castro, I.; Verdaguer, M. Chem. Mater. 1992, 4, 1150.
19. Lloret, F.; Ruiz, R.; Cervera, B.; Castro, I.; Juive, M.; Faus, J.; Real, A.; Sapina, F.; Journaux, Y.; Colin, J. C.; Verdaguer, M. J. Chem. Soc., Chem. Commun. 1994, 2615.
20. Baron, V.; Gillon, B.; Plantevin, O.; Cousson, A.; Mathonière, C; Kahn, O.; Grand, A.; Öhrström, L.; Delley, B. J. Am. Chem. Soc. 1996, 118, 11822.
21. Mathonière, C.; Kahn, O.; Daran, J. C.; Hilbig, H.; Köhler, F. H. Inorg. Chem. 1993, 32, 4057.
22. Pei, Y.; Verdaguer, M.; Kahn, O.; Sletten, J.; Renard, J. P. Inorg. Chem. 1987, 26, 138.
23. Kahn, O. Molecular Magnetism; VCH: New York, 1993.
24. Baron V., Gillon B., Mathonière C., Kahn O., Bonnet M., Boucherle J. X. Mol. Cryst. Liq. Cryst. 1993, 233, 247.
25. Ressouche, E.; Boucherie, J. X.; Gillon, B.; Rey, P.; Schweizer, J. J. Am. Chem. Soc. 1993, 115, 3610.
26. Carruthers, J. R.; Watkin, D. J.; Betteridge, P. W. CRYSTALS, an Advanced Crystallographic Program System; University of Oxford: Oxford, England, 1988.
27. Kahn O., Pei Y., Verdaguer M., Renard J. P., Sletten J. J. Am. Chem. Soc. 1988, 110, 782.
28. DGauss included in UniChem 2.3; Cray Research, Inc.: 2360 Pilot Knob Road, Mendota Heights, MN 55120, 1994.
29. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
30. DMol 2.3.7 and DSolid 2.3.7; Biosym Technologies Inc.: San Diego.
31. Delley, B. J. Chem. Phys. 1990, 92, 508; Phys. Chem. 1996, 100, 6107.
32. Delley, B. J. Chem. Phys. 1990, 92, 508; Phys. Chem. 1996, 100, 6107.
33. (a) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
34. (b) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
35. (c) Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
36. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
37. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
38. Brown P. J., Forsyth J. B.; Mason R. Phil. Trans. R. Soc. Lond. 1980, B290, 481.
39. Clementi, E.; Raimondi, D. L. J. Chem. Phys. 1963, 38, 2686. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys. 1969, 51, 2657.
40. Clementi, E.; Raimondi, D. L. J. Chem. Phys. 1963, 38, 2686. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys. 1969, 51, 2657.