Experimental and Theoretical Electron Density Distribution and Magnetic Properties of the Butterfly-like Complex [Fe4O2(O 2CCMe3)8(NC5H4Me) 2]·2CH3CN

Inorganic Chemistry

Volumn 42, Issue 23, 2003, Pages 7593-7601

  Overgaard, Jacob ^a,d   Hibbs, David E ^d   Rentschler, Era ^b   Timco, Grigore A ^c   Larsen, Finn K ^a  

^a AARHUS UNIVERSITY   (Denmark)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^c INSTITUTE OF CHEMISTRY   (Moldova)

^d UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CARBOXYLIC ACID DERIVATIVE; IRON DERIVATIVE;

ARTICLE; CHEMICAL BOND; CRYSTAL STRUCTURE; CRYSTALLIZATION; DENSITY; ELECTRON TRANSPORT; GEOMETRY; MAGNETISM; MOSSBAUER SPECTROSCOPY; STRUCTURE ANALYSIS; TEMPERATURE DEPENDENCE; THEORY; X RAY DIFFRACTION;

EID: 0242693428     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic034062c     Document Type: Article

References (47)

1. Solomon E. I. Inorg. Chem. 2001, 40, 3656-3669.
2. Lippard, S. J. Angew. Chem., Int. Ed. Engl. 1988, 27, 344-361.
3. (b) Hendrickson, D. N. In Mixed Valency Systems: Applications in Chemistry, Physics and Biology; Prassides, K., Ed.; Kluwer Academic Publishers: Dordrecht, 1991; pp 67-90.
4. (a) Gatteschi, D.; Caneschi, A.; Sessoli, R.; Cornia, A. Chem. Soc. Rev. 1996, 25, 101.
5. (b) Gatteschi, D.; Sessoli, R.; Cornia, A. Chem. Commun. 2000, 725-732.
6. Ponomarev, V. I.; Atovmyan, L. O.; Bobkova, S. A.; Turte, K. I. Dokl. Akad. Nauk. SSSR 1984, 274, 368-372.
7. (a) Armstrong, W. H.; Roth, M. E.; Lippard, S. S. J. J. Am. Chem. Soc. 1987, 109, 6318-6326.
8. (b) Gorun, S. M.; Lippard, S. J. Inorg. Chem. 1988, 27, 149-156.
9. (c) McCusker, J. K.; Vincent, J. B.; Scmitt, E. A.; Mino, M. L.; Shin, K.; Coggin, D. K.; Hagen, P. M.; Huffman, J. C.; Christou, G.; Hendrickson, D. N. J. Am. Chem. Soc. 1991, 113, 3012-3021.
10. (d) Wemple, M. W.; Coggin, D. K.; Vincent, J. B.; McCusker, J. K.; Streib, W. E.; Huffman, J. C.; Hendrickson, D. N.; Christou, G. J. Chem. Soc., Dalton Trans. 1998, 719-725.
11. (e) Çelengil Çetin, R.; Staples, R. J.; Stavropoulos, P. Inorg. Chem. 2000, 39, 5838-5846.
12. (f) Yan, B.; Chen, Z.-D. Inorg. Chem. Commun. 2001, 4, 138-141.
13. (g) Ammala, P.; Cashion, J. D.; Kepert, C. M.; Moubaraki, B.; Murray, K. S.; Spiccia, L.; West, B. O. Angew. Chem., Int. Ed. 2000, 39, 1688-1690.
14. Overgaard, J. Ph.D. Thesis, Department of Chemistry, University of Aarhus, Aarhus, Denmark, 2001.
15. 3 plane.
16. Hansen, N. K.; Coppens, P. Acta Crystallogr., Sect. A 1979, 39, 909-921.
17. See for instance: Lee, J.-J.; Lee, G. H.; Wang, Y. Chem.-Eur. J. 2002, 8, 1821-1832.
18. Volkov, A.; Gatti, C.; Abramov, Yu. A.; Coppens, P. Acta Crystallogr., Sect. A 2000, 56, 252-258.
19. Jensen, A. F.; Su, Z.; Hansen, N. K.; Larsen, F. K. Inorg. Chem. 1995, 34, 4244-4252.
20. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Oxford University Press: New York, 1997.
21. Espinosa, E.; Souhassou, M.; Lachekar, H.; Lecomte, C. Acta Crystallogr., Sect. B 1999, 55, 563-572. Espinosa, E.; Alkorta, I.; Elguero, J.; Molins, E. J. Chem. Phys. 2002, 117, 5529-5542.
22. Espinosa, E.; Souhassou, M.; Lachekar, H.; Lecomte, C. Acta Crystallogr., Sect. B 1999, 55, 563-572. Espinosa, E.; Alkorta, I.; Elguero, J.; Molins, E. J. Chem. Phys. 2002, 117, 5529-5542.
23. Abramov, Yu. A. Acta Crystallogr., Sect. A 1997, 53, 264-272.
24. Holladay, A.; Leung, P.; Coppens, P. Acta Crystallogr., Sect. A 1983, 39, 377-387.
25. Rentschler, E.; Weyhermüller, T.; Timco, G. A. ESF Conference 2001, Davos: Molecular Magnets; 2001.
26. (a) Gerbeleu, N. V.; Timco, G. A.; Turta, K. I.; Popovich, G. A.; Bobkova, S. A.; Indrichan, K. M. Zh. Neorg. Khim. 1986, 31, 684-690.
27. (b) Wilson, C.; Iversen, B. B.; Overgaard, J.; Larsen, F. K.; Wu, G.; Palii, S. P.; Timco, G. A.; Gerbeleu, N. V. J. Am. Chem. Soc. 2000, 122, 11370-11379.
28. 3CN) was isolated; see ref 6.
29. Batsanov, A. S.; Struchkov, Yu. T.; Timco, G. A. Russ. J. Coord. Chem. 1988, 14, 266-270.
30. Sheldrick, G. S. SAINT+; University of Göttingen: Göttingen, Germany, 1997.
31. Blessing, R. H. J. Appl. Crystallogr. 1997, 30, 421-426.
32. Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A. Acta Crystallogr., Sect. B 1999, 55, 363-374.
33. Sheldrick, G. M. SHELX-86. Program for crystal structure solution; University of Göttingen: Göttingen, Germany, 1986.
34. Hirshfeld, F. L. Acta Crystallogr. 1976, A32, 239-244.
35. Koritsanszky, T.; Howard, S. T.; Richter, T.; Mallinson, P. R.; Su, Z.; Hansen, N. K. XD. A Computer Program Package for Multipole Refinement and Analysis of Charge Densities from X-ray Diffraction Data; Free University of Berlin: Berlin, 1995.
36. Stewart, R. F.; Davidson, E. R.; Simpson, W. T. J. Chem. Phys. 1965, 42, 3175.
37. Jaguar 4.0; Schrodinger Inc.: Portland, OR, 2000.
38. Biegler-König, F. W.; Bader, R. F. W.; Tang, T.-H. J. Comput. Chem. 1982, 3, 317-328.
39. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
40. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 38, 3098.
41. (c) Stevens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
42. (d) Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242.
43. (a) Hay, P., J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
44. (b) Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
45. (c) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
46. (a) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 5639.
47. (b) Mclean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 650.