Electronic structure of bis(imino)pyridine iron dichloride, monochloride, and neutral ligand complexes: A combined structural, spectroscopic, and computational study

Journal of the American Chemical Society

Volumn 128, Issue 42, 2006, Pages 13901-13912

  Bart, Suzanne C ^a   Chłopek, Krzysztof ^b   Bill, Eckhard ^b   Bouwkamp, Marco W ^a   Lobkovsky, Emil ^a   Neese, Frank ^b,c   Wieghardt, Karl ^b   Chirik, Paul J ^a  

^a Department of Obstetrics Gynecology   (United States)

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

^c UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETISM; COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; IONS; IRON COMPOUNDS; NUCLEAR MAGNETIC RESONANCE; PARAMAGNETISM; PROTONS; SPECTROSCOPIC ANALYSIS;

BOROHYDRIDE REAGENTS; ELECTRON TRANSFERS; LIGAND TRIPLET STATES; SINGLE ELECTRON REDUCTION PRODUCTS;

NITROGEN COMPOUNDS;

4 (N,N DIMETHYLAMINO)PYRIDINE; ALKALI METAL; ANION; BIS(IMINO)PYRIDINE; BIS(IMINO)PYRIDINE IRON DICHLORIDE; BIS(IMINO)PYRIDINE IRON MONOCHLORIDE; BORANE DERIVATIVE; CHLORIDE; FERROUS CHLORIDE; FERROUS ION; IRON; IRON DERIVATIVE; LIGAND; METAL; PROTON; PYRIDINE DERIVATIVE; REAGENT; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; COMPLEX FORMATION; CONJUGATION; ELECTRON; ELECTRON TRANSPORT; ENERGY TRANSFER; MAGNETISM; MOSSBAUER SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE; REDUCTION; TEMPERATURE;

ALGORITHMS; ANIONS; BOROHYDRIDES; CHLORIDES; DIMETHYLAMINES; ELECTRONS; FERROUS COMPOUNDS; IMINES; IRON; LIGANDS; MODELS, MOLECULAR; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; PYRIDINES; SPECTRUM ANALYSIS;

EID: 33750361497     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja064557b     Document Type: Article

References (76)

1. Ittel, S. D.; Johnson, L. K.; Brookhart, M. Chem. Rev. 2000, 100, 1169.
2. 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.
3. (a) Small, B. L.; Braokhart, M.; Bennett, A. M. A. J. Am. Chem. Soc. 1998, 120, 4049.
4. (b) 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. (c) Britovsek, G. J. P.; Bruce, M.; Gibson, V. C.; Kimberley, B. S.; Maddox, P. J.; Mastroianni, S.; McTavish, S. J.; Redshaw, C.; Solan, G. A.; Strömberg, S.; White, A. J. P.; Williams, D. J. J. Am. Chem. Soc. 1999, 121, 8728.
6. (d) Gibson, V. C.; Spitzmesser, S. K. Chem. Rev. 2003, 103, 283.
7. (e) Bianchini, C.; Mantovani, G.; Meli, A.; Migliacci, D.; Zanobini, F.; Laschi, F.; Sommazzi, A. Eur. J. Inorg. Chem. 2003, 1620.
8. (f) Bouwkamp, M. W.; Lobkovsky, E.; Chirik, P. J. J. Am. Chem. Soc. 2005, 127, 9660.
9. Bianchini, C.; Giambastiani, G.; Rios, I. G.; Mantovani, G.; Meli, A.; Segarra, A. M. Coord. Chem. Rev. 2006, 250, 1391.
10. Bart, S. C.; Lobkovsky, E.; Chink, P. J. J. Am. Chem. Soc. 2004, 126, 13794.
11. (a) Schroeder, M. A.; Wrighton, M. S. J. Am. Chem. Soc. 1976, 98, 551.
12. (b) Schroeder, M. A.; Wrighton, M. S. J. Organomet. Chem. 1977, 128, 345.
13. 5 photocatalyzed olefin hydrogenation reactions, see: Kismartoni, L. C.; Weitz, E.; Cedeno, D. L. Organometallics 2005, 24, 4714.
14. Bouwkamp, M. W.; Bart, S. C.; Hawrelak, E. J.; Trovitch, R. J.; Lobkovsky, E.; Chirik, P. J. Chem. Commun. 2005, 3406.
15. Furlani, C. Coord. Chem. Rev. 1968, 3, 141.
16. Danopoulos, A. A.; Wright, J. A.; Motherwell, W. B. Chem. Commun. 2005, 784.
17. Bouwkamp, M. W.; Lobkovsky, E.; Chirik, P. J. Inorg. Chem. 2006, 45, 2.
18. Sugiyama, I.; Korobkov, S.; Gambarotta, S.; Mueller, A.; Budzelaar, P. H. M. Inorg. Chem. 2004, 43, 5771.
19. Scott, J.; Gambarotta, S.; Korobkov, I.; Budzelaar, P. H. M. J. Am. Chem. Soc. 2005, 127, 13019.
20. Kooistra, T. K.; Hetterscheid, D. G. H.; Schwartz, E.; Knijnenburg, Q.; Budzelaar, P. H. M.; Gal, A. W. Inorg. Chim. Acta 2004, 357, 2945.
21. Sugiyama, H.; Aharonian, G.; Gambarotta, S.; Yap, G. P. A.; Budzelaar, P. H. M. J. Am. Chem. Soc. 2002, 124, 12268.
22. Reardon, D.; Conan, F.; Gambarotta, S.; Yap, G.; Wang, Q. Y. J. Am. Chem. Soc. 1999, 121, 9318.
23. Bruce, M.; Gibson, V. C.; Redshaw, C.; Solan, G. A.; White, A. J. P.; Williams, D. J. Chem. Commun. 1998, 2523.
24. de Bruin, B.; Bill, E.; Bothe, E.; Weyhermuller, T.; Wieghardt, K. Inorg. Chem. 2000, 39, 2936.
25. Budzelaar, P. H. M.; de Bruin, B.; Gal, A. W.; Wieghardt, K.; van Lenthe, J. H. Inorg. Chem. 2001, 40, 4649.
26. Scott, J.; Gambarotta, S.; Korobkov, I.; Knijnenburg, Q.; de Bruin, B.; Budzelaar, P. H. M. J. Am. Chem. Soc. 2005, 127, 17204.
27. Scott, J.; Gambarotta, S.; Korobkov, I.; Budzelaar, P. H. M. Organometallics 2005, 24, 6298.
28. Enright, D.; Gambarotta, S.; Yap, G. P. A.; Budzelaar, P. H. M. Angew. Chem., Int. Ed. 2002, 41, 3873.
29. Scott, J.; Gambarotta, S.; Korobkov, I. Can. J. Chem. 2005, 83, 279.
30. Ghosh, P.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. J. Am. Chem. Soc. 2003, 125, 1293.
31. Neese, F. Inorg. Chim. Acta 2002, 337, 181.
32. (a) Cambridge Structural Database Version 5.27.
33. iPrPDI has been previously crystallized, and its structure was determined by X-ray diffraction: Yap, G. P. A.; Gambarotta, S. CCDC 151767.
34. Miralles, J.; Daudey, J. P.; Caballol, R. Chem. Phys. Lett. 1992, 198, 555.
35. (a) Calzado, C. J.; Sanz, J. F.; Malrieu, J. P.; Ilas, F. Chem. Phys. Lett. 1999, 307, 102.
36. (b) Calzado, C. J.; Malrieu, J. P. Chem. Phys. Lett. 2000, 317, 404.
37. (c) Calzado, C. J.; Sanz, J. F.; Malrieu, J. P. J. Chem. Phys. 2000, 112, 5158.
38. (d) Calzado, C. J.; Cabrero, J.; Malrieu, J. P.; Caballol, R. J. Chem. Phys. 2002, 116, 2728.
39. (e) Calzado, C. J.; Cabrero, J.; Malrieu, J. P.; Caballol, R. J. Chem. Phys. 2002, 116, 3985.
40. (f) Castell, O.; Caballol, R. Inorg. Chem. 1999, 38, 668.
41. (g) Ray, K.; Weyhermuller, T.; Neese, F.; Wieghardt, K. Inorg. Chem. 2005, 44, 5345.
42. (h) Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Inorg. Chem. 2005, 44, 3636.
43. (i) Bill, E.; Bothe, E.; Chaudhuri, P.; Chłopek, K.; Herebian, D.; Kokatam, S.; Ray, K.; Weyhermüller, T.; Neese, F.; Wieahardt, K. Chem. Eur. J. 2004, 11, 204.
44. Neese, F. J. Phys. Chem. Solids 2004, 65, 781.
45. (a) Soda, T.; Kitagawa, Y.; Onishi, T.; Takano, Y.; Shigeta, T.; Nagao, H.; Yoshioka, Y.; Yamaguchi, K. Chem. Phys. Lett. 2000, 319, 233.
46. (b) Yamaguchi, K.; Takahara, Y.; Fueno, T. In Applied Quantum Chemistry; Smith, V. H., Ed.; Reidel: Dordrecht, 1986; p 155.
47. (c) Blanchard, S.; Neese, F.; Bothe, E.; Bill, E.; Weyermüller, T.; Wieghardt, K. Inorg. Chem. 2005, 44, 3636.
48. (d) Chłopek, K.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K. Inorg. Chem. 2006, 45, 6298.
49. Fan, R.; Zhu, D.; Ding, H.; Mu, Y.; Su, Q.; Xia, H. Synth. Met. 2005, 149, 135.
50. Graddon, D. P.; Heng, K. B.; Watton, E. C. Aust. J. Chem. 1966, 19, 1801.
51. Britovsek, G. J. P.; Clentsmith, G. K. B.; Gibson, V. C.; Goodgame, D. M. L.; McTavish, S. J.; Pankhurst, Q. A. Catal. Commun. 2002, 3, 207.
52. Beinert, H.; Holm, R. H.; Münck, E. Science 1997, 277, 653.
53. Zhang, Y.; Mao, J.; Godbout, N.; Oldfield, E. J. Am. Chem. Soc. 2002, 124, 13921.
54. Han, W.-G.; Liu, T.; Lovell, T.; Noodleman, L. J. Am. Chem. Soc. 2005, 127, 15778.
55. Löwdin, P.-O. Adv. Quantum Chem. 1970, 5, 185.
56. Knijnenburg, Q.; Hetterstheid, D.; Kooistra, T. M.; Budzelaar, P. H. M. Eur. J. Inorg. Chem. 2004, 1204.
57. (a) Dale, B. W.; Williams, R. J.; Edwards, P. R.; Johnson, C. E. J. Chem. Phys. 1968, 49, 3445.
58. (b) Ray, K.; Begum, A.; Weyermüller, T.; Piligkos, S.; van Slageren, J.; Neese, F.; Wieghardt, K. J. Am. Chem. Soc. 2005, 127, 4403.
59. (c) Hawrelak, E. J.; Bernskoetter, W. H.; Lobkovsky, E.; Yee, G. T.; Bill, E.; Chirik, P. J. Inorg. Chem. 2005, 44, 3103.
60. (a) Kahn, O. Molecular Magnetism; Wiley-VCH: New York, 1993.
61. (b) Kanamori, J. J. Phys. Chem. Solids 1959, 10, 87.
62. (c) Goodenough, J. B. J. Phys. Chem. Solids 1958, 6, 287.
63. (d) Goodenough, J. B. Phys. Rev. 1955, 100, 564.
64. Pangborn, A. B.; Giardello, M. A.; Grubbs, R. H.; Rosen, R. K.; Timmers, F. J. Organometallics 1996, 15, 1518.
65. Sur, S. K. J. Magn. Reson. 1989, 82, 169.
66. Neese, F. ORCA, an Ab Initio, Densitv Functional and Semiempirical Electronic Structure Program Package, version 2.4, revision 36; Max-Planck Institut für Bioanorganische Chemie: Mülheim/Ruhr, Germany, May 2005.
67. Becke, A. D. J. Chem. Phys. 1986, 84, 4524.
68. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
69. (b) Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
70. (a) Perdew, J. P.; Yue, W. Phys. Rev. B 1986, 33, 8800.
71. (b) Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
72. (a) Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
73. (b) Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
74. Schöneboom, J. C.; Neese, F.; Thiel, W. J. Am. Chem. Soc. 2005, 127, 5840.
75. Molekel, Advanced Interactive 3D-Graphics for Molecular Sciences; available at http://www.cscs.ch/molekel/.
76. Sinnecker, S.; Slep, L. D.; Bill, E.; Neese, F. Inorg. Chem. 2005, 44, 2245.