Formation of a paramagnetic AI complex and extrusion of Fe during the reaction of (Diiminepyridine)Fe with AIR3 (R = Me, Et)

Journal of the American Chemical Society

Volumn 127, Issue 49, 2005, Pages 17204-17206

  Scott, Jennifer ^a   Gambarotta, Sandro ^a   Korobkov, Ilia ^a   Knijnenburg, Quinten ^b   De Bruin, Bas ^b   Budzelaar, Peter H M ^c  

^a UNIVERSITY OF OTTAWA   (Canada)

^b RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^c UNIVERSITY OF MANITOBA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

(DIIMINEPYRIDINE)IRON; ALUMINUM DERIVATIVE; CHROMIUM; COBALT DERIVATIVE; IMINE; IRON; IRON COMPLEX; LEWIS ACID; LIGAND; MANGANESE; METHYL GROUP; PYRIDINE DERIVATIVE; REDUCING AGENT; UNCLASSIFIED DRUG; VANADIUM;

ARTICLE; CATALYSIS; CATALYST; CHEMICAL BOND; CHEMICAL INTERACTION; CHEMICAL MODIFICATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE; ELECTRON TRANSPORT; MASS SPECTROMETRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OXIDATION; PARAMETER; POLYMERIZATION; REACTION ANALYSIS; REDUCTION; REPRODUCIBILITY; STRUCTURE ANALYSIS; SYNTHESIS; TECHNIQUE; TEMPERATURE DEPENDENCE;

EID: 29044440988     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja056135s     Document Type: Article

References (45)

1. (a) Johnson, L. K.; Killian, C. M.; Brookhart, M. S. J. Am. Chem. Soc. 1995, 117, 6414.
2. (b) Killian, C. M.; Tempel, D. J.; Johnson, L. K.; Brookhart, M. S. J. Am. Chem. Soc. 1996, 118, 11664.
3. (c) Small, B. L.; Brookhart, M.; Bennett, A. M. A. J. Am. Chem. Soc. 1998, 120, 4049.
4. (d) Britovsek, G. J. P.; Gibson, V. C.; Kimberley, B. S.; Maddox, P. J.; McTavish, S. J.; Solan, G. A.; White, A. J. P.; Williams, D. J. Chem. Commun. 1998, 849.
5. Reardon, D.; Conan, F.; Gambarotta, S.; Yap, G. P. A.; Wang, Q. J. Am. Chem. Soc. 1999, 121, 9318.
6. Sugiyama, H.; Aharonian, G.; Gambarotta, S.; Yap, G. P. A.; Budzelaar, P. H. M. J. Am. Chem. Soc. 2002, 124, 12268.
7. (a) Clentsmith, G. K. B.; Gibson, V. C.; Hitchcock, P. B.; Kimberley, B. S.; Rees, C. W. Chem. Commun. 2002, 1498.
8. (b) Khorobkov, I.; Gambarotta, S.; Yap, G. P. A. Organometallics 2002, 21, 3088.
9. (c) Blackmore, I. J.; Gibson, V. C.; Hitchcock, P. B.; Rees, C. W.; Williams, D. J.; White, A. J. P. J. Am. Chem. Soc. 2005, 127, 6012.
10. Knijnenburg, Q.; Smits, J. M. M.; Budzelaar, P. H. M. C. R. Chimie 2004, 7, 865.
11. Scott, J.; Gambarotta, S.; Korobkov, I.; Budzelaar, P. H. M. J. Am. Chem. Soc. 2005, 127, 13019.
12. (a) Bruce, M.; Gibson, V. C.; Redshaw, C.; Solan, G. A.; White, A. J. P.; Williams, D. J. Chem. Commun. 1998, 2523.
13. (b) Milione, S.; Cavallo, C.; Tedesco, C.; Grassi, A. J. Chem. Soc., Dalton Trans. 2002, 1839.
14. Enright, D.; Gambarotta, S.; Yap, G. P. A.; Budzelaar, P. H. M. Angew. Chem., Int. Ed. 2002, 41, 3873.
15. Sugiyama, H.; Gambarotta, S.; Yap, G. P. A.; Wilson, D. R.; Thiele, S. K.-H. Organometallics 2004, 23, 5054.
16. Scott, J.; Gambarotta, S.; Korobkov, I. Can. J. Chem. 2005, 83, 279.
17. Sugiyama, H.; Korobkov, I.; Gambarotta, S.; Moeller, A.; Budzelaar, P. H. M. Inorg. Chem. 2004, 43, 5771.
18. (a) de Bruin, B.; Bill, E.; Bothe, E.; Weyhermueller, T.; Wieghardt, K. Inorg. Chem. 2000, 39, 2936.
19. (b) Budzelaar, P. H. M.; de Bruin, B.; Gal A. W.; Wieghardt, K.; van Lenthe, J. H. Inorg. Chem. 2001, 40, 4649.
20. (c) Knijnenburg, Q.; Hetterscheid, D.; Kooistra, T. M.; Budzelaar, P. H. M. Eur. J. Inorg. Chem. 2004, 6, 1204.
21. Vidyaratne, I.; Gambarotta, S.; Korobkov, I.; Budzelaar, P. H. M. Inorg. Chem. 2005, 44, 1187.
22. Bart, S. C.; Lobkovsky, E.; Chirik, P. J. J. Am. Chem. Soc. 2004, 126, 13794.
23. (a) Kooistra, T. M.; Knijnenburg, Q.; Smits, J. M. M.; Horton, A. D.; Budzelaar, P. H. M.; Gal, A. W. Angew. Chem., Int. Ed. 2001, 40, 4719.
24. (b) Gibson, V. C.; Humphries, M. J.; Tellmann, K. P.; Wass, D. F.; White, A. J. P.; Williams, D. J. Chem. Commun. 2001, 2252.
25. (c) Steffen, W.; Bloemker, T.; Kleigrewe, N.; Kehr, G.; Froehlich, R.; Erker, G. Chem. Commun. 2004, 1188.
26. (d) Kleigrewe, N.; Steffen, W.; Bloemker, T.; Kehr, G.; Froehlich, R.; Wibbeling, B.; Erker, G.; Wasilke, J.-C; Wu, G.; Bazan, G. C. J. Am. Chem. Soc. 2005, 127, 13955.
27. (a) Talsi, E. P.; Babushkin, D. E.; Semikolenova, N. V.; Zudin, V. N.; Panchenko, V. N.; Zakharov, V. A. Macromol. Chem. Phys. 2001, 202, 2046.
28. (b) Bryliakov, K. P.; Semikolenova, N. V.; Zudin, V. N.; Zakharov, V. A.; Talsi, E. P. Catal. Commun. 2004, 5, 45.
29. (c) Bryliakov, K. P.; Semikolenova, N. V.; Zakharov, V. A.; Talsi, E. P. Organometallics 2004, 23, 5375.
30. (d) Castro, P. M.; Lahtinen, P.; Axenov, K.; Viidanoja, J.; Kotiaho, T.; Leskela, M.; Repo, T. Organometallics 2005, 24, 3664.
31. Scott, J.; Gambarotta, S.; Korobkov, I.; Budzelaar, P. H. M. Manuscript submitted.
32. Bouwkamp, M. W.; Bart, S. C.; Hawrelak, E. J.; Trovitch, R. J.; Lobkovsky, E.; Chink, P. J. Chem. Commun. 2005, 3406.
33. (a) Britovsek, G. J. P.; Gibson, V. C.; Spitzmesser, S. K.; Tellmann, K. P.; White, A. J. P.; Williams, D. J. J. Chem. Soc., Dalton Trans. 2002, 1159.
34. (b) Bouwkamp, M. W.; Lobkovsky, E.; Chirik, P. J. J. Am. Chem. Soc. 2005, 127, 9660.
35. See Supporting Information.
36. Neese, F. ORCA, version 2.4, Revision 35, May 2005; Max-Planck Institute für Bioanorganische Chemie: Mülheim an der Ruhr, Germany, 2005. More details in the Supporting Information.
37. In contrast to ADF, ORCA allows the use of the hybrid b3-lyp functional in EPR property calculations, which describes spin polarization effects more adequately than a pure DFT functional.
38. Ahlrichs, R. et al. Turbomole, version 5; Theoretical Chemistry Group, University of Karlsruhe: Karlsruhe, 2002. Complete reference and more details in the Supporting Information.
39. ADF2000.02: (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
40. (b) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
41. (c) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84.
42. (d) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
43. Schumann, H.; Hummert, M.; Lukoyanov, A. N.; Fedushkin, I. L. Organometallics 2005, 24, 3891.
44. (I) fragment by 8 and 15 kcal/mol, respectively.
45. 2〉 = 2.36). The high value can be attributed to singlet-biradical character of the antiferromagnetic interaction.