Spin interaction in octahedral zinc complexes of mono- and diradical Schiff and Mannich bases

Inorganic Chemistry

Volumn 49, Issue 2, 2010, Pages 646-658

  Orio, M ^a   Philouze, C ^b   Jarjayes, O ^b   Neese, F ^a   Thomas, F ^b  

^a UNIVERSITY OF BONN   (Germany)

^b UNIV GRENOBLE ALPES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 74549164782     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic901846u     Document Type: Article

References (84)

1. Chem. Rev. 2003, 103 (6) (special issue devoted to radical metalloenzymes).
2. For reviews, see: Whittaker, J. W. In Metal Ions in Biological Systems; Sigel, H., Sigel, A., Eds.; Marcel Dekker: New York, 1994; Vol. 30, p 315.
3. Borman, C. D.; Saysell, C. G.; Sokolowski, A.; Twitchett, M. B.; Wright, C.; Sykes, A. G. Coord. Chem. Rev. 1999, 190-192, 771.
4. McPherson, M. J.; Parsons, M. R.; Spooner, R. K.; Wilmot, C. M. In Handbook for metalloproteins; Messerschmidt, A., Huber, R., Poulos, T., Wieghardt, K., Eds.; Wiley: New York, 2001; Vol.2, p 1272.
5. Whittaker, J. W. In Advances in Protein Chemistry; Richards, F. M., Eisenberg, D. S., Kuriyan, J., Eds.; Academic Press/Elsevier: Amsterdam, 2002; Vol. 60, p 1.
6. Whittaker, J. W. Chem. Rev. 2003, 103, 2347.
7. Rogers, M. S.; Dooley, D. M. Curr. Opin. Chem. Biol. 2003, 7, 189.
8. Firbank, S. J.; Rogers, M.; Hurtado-Guerrero, R.; Dooley, D. M.; Halcrow, M. A.; Phillips, S. E. V.; Knowles, P. F.; McPherson, M. J. Biochem. Soc. Trans. 2003, 31, 506.
9. For reviews see: Jazdzewski, B. A.; Tolman, W. B. Coord. Chem. Rev. 2000, 200-202, 633-685.
10. Krüger, H. J. Angew. Chem., Int. Ed. 1999, 38, 627.
11. Itoh, S.; Taki, M.; Fukuzumi, S. Coord. Chem. Rev. 2000, 198, 3.
12. Chaudhuri, P.; Wieghardt, K. Prog. Inorg. Chem. 2001, 50, 151.
13. Chaudhuri, P.; Wieghardt, K. Prog. Inorg. Chem. 2001, 50, 151.
14. Thomas, F. Eur. J. Inorg. Chem. 2007, 2379.
15. Rotthaus, O.; Jarjayes, O.; Thomas, F.; Philouze C.; Perez Del Valle, C.; Saint-Aman, E.; Pierre, J. L. Chem. Eur. J. 2006, 12, 2293.
16. Rotthaus O. Thomas, F.; Jarjayes, O.; Philouze C.; Saint-Aman, E.; Pierre, J. L. Chem. Eur. J. 2006, 12, 6953.
17. Rotthaus, O.; Jarjayes, O.; Philouze, C.; Pérez Del Valle, C.; Thomas, F. Dalton Trans. 2009, 1792.
18. Rotthaus, O.; Jarjayes, O.; Perez Del Valle, C.; Philouze, C.; Thomas, F. Chem. Commun. 2007, 4462.
19. Rotthaus, O.; Labet, V.; Philouze, C.; Jarjayes, O.; Thomas, F. Thomas. J. Inorg. Chem. 2008, 4215.
20. Wong, Y. L.; Yan, Y.; Chan, E. S. H.; Yang, Q.; Mak, T. C. W.; Ng, D. K. P. J. Chem. Soc., Dalton Tram. 1998, 3057.
21. Cameron, A.; Gibson, V. C.; Redshaw, C.; Segal, J. A.; White, A. J. P.; Williams, D. J. Dalton Trans. 2002, 415.
22. Imbert, C.; Hratchian, H. P.; Lanznaster, M.; Heeg, M. J.; Hryhorczuk, L. M.; McGarvey, B. R.; Schlegel, H. B.; Verani, C. N. Inorg. Chem. 2005, 44, 7414.
23. Shakya, R.; Imbert, C.; Hratchian, H. P.; Lanznaster, M.; Heeg, M. J.; McGarvey, B. R.; Allard, M.; Schlegel, H. B.; Verani, C. N. Dalton Trans. 2006, 2517.
24. Dos Anjos, A.; Bortoluzzi, A. J.; Szpoganicz, B.; Caro, M. S. B.; Friedermann, G. R.; Mangrich, A. S.; Neves, A. Inorg. Chim. Acta 2005, 358, 3106.
25. Imbert, C.; Hratchian, H. P.; Lanznaster, M.; Heeg, M. J.; Hryhorczuk, L. M.; McGarvey, B. R.; Schlegel, H. B.; Verani, C. N. Inorg, Chem. 2005, 44, 7414.
26. See electronic supplementary information in: Michel, F.; Thomas, F.; Hamman, S.; Saint-Aman, E.; Bucher, C.; Pierre, J.-L. Chem. Eur. J. 2004, 10, 4115.
27. Bill, E.; Müller, J.; Weyhermüller, T.; Wieghardt, K. Inorg. Chem. 1999, 38, 5795.
28. Chang, H. M.; Jaffe, H. H. Chem. Phys. Lett. 1973, 23, 146.
29. Chang, H. M.; Jaffe, H. H.; Masmandis, C. A. J. Phys. Chem. 1975, 79, 1118.
30. Johnston, L. J.; Mathivanan, N.; Negri, F.; Siebrand, W.; Zerbetto, F. Can, J. Chem. 1993, 71, 1655.
31. Takahashi, J.; Shida, T. Bull. Chem. Soc. Jpn. 1994, 67, 2038.
32. Takahashi, J.; Momose, T.; Shida, T. Bull. Chem. Soc. Jpn. 1994, 67, 964.
33. Liu, R.; Morokuma, K.; Mebel, A. M.; Lin, M. C. J. Phys. Chem. 1996, 100, 9314.
34. Hinchliffe, A.; Steinbank, R. E.; Ali, M. A. Theor. Chim, Acta 1996, 5, 95.
35. Radziszewski, J. G.; Gil, M.; Gorski, A.; Spanget-Larsen, J.; Waluk, J.; Mraz, B. J. J. Chem. Phys. 2001, 115, 9733.
36. Philibert, A.; Thomas, F.; Philouze, C.; Hamman, S.; Saint-Aman, E.; Pierre, J.-L. Chem. Eur. J. 2003, 9, 3803.
37. Chaudhuri, P.; Verani, C. N.; Bill, E.; Bothe, E.; Weyhermüller, T.; Wieghardt, K. J. Am. Chem. Soc 2001, 123, 2213.
38. Min, K. S.; Weyhermüller, T.; Bothe, E.; Wieghardt, K. Inorg. Chem. 2004, 43, 2922.
39. Pratt, R. C.; Stack, T. D. P. J. Am. Chem. Soc. 2003, 125, 8716.
40. + are not resolved enough to observe such differences.
41. Shimazaki, Y.; Yajima, T.; Shiraiwa, T.; Yamauchi, O. Inorg. Chim. Acta 2009, 362, 2467.
42. Itoh, S.; Taki, M.; Kumei, H.; Takayama, S.; Nagatomo, S.; Kitagawa, T.; Sakurada, N.; Arakawa, R.; Fukuzumi, S. Inorg. Chem. 2000, 39, 3708.
43. Thomas, F.; Gellon, G.; Gautier-Luneau, I.; Saint-Aman, E.; Pierre, J. L. Angew. Chem., Int. Ed. 2002, 41, 3047.
44. Thomas, F.; Jarjayes, O.; Duboc, C.; Philouze, C.; Saint-Aman, E.; Pierre, J.-L. Dalton Trans. 2004, 2662.
45. Rotthaus, O.; Jarjayes, O.; Thomas, F.; Philouze, C.; Saint-Aman, E.; Pierre, J.-L. Dalton Trans. 2007, 889.
46. Chaudhuri P.; Hess, M.; Müller, J.; Hildenbrand, K.; Bill, E.; Weyhermüller, T.; Wieghardt, K. J. Am. Chem. Soc. 1999, 121, 9599.
47. Chaudhuri, P.; Hess, M.; Hildenbrand, K., Bill, E.; Weyhermüller, T.; Wieghardt, K. Inorg. Chem. 1999, 38, 2781.
48. Neese, F. J. Biol. Inorg. Chem. 2006, 11, 702.
49. Neese, F. Coord. Chem. Rev. 2009, 253, 526.
50. Lu, C. C.; Weyhermüller, T.; Bothe, E.; Wieghardt, K. J. Am. Chem. Soc. 2008, 330, 3181.
51. Spikes, G. H.; Milsmann, C.; Bill, E.; Weyhermüller, T.; Wieghardt, K. Inorg. Chem. 2008, 47, 11745.
52. Bencini, A.; Gatteschi, D. EPR of Exchange Coupled Systems; Springer-Verlag: Berlin, 1990.
53. Kahn, O. Molecular Magnetism; VCH: New York, 1993.
54. Heisenberg, W. Z. Phys. 1926, 38, 411.
55. Heisenberg, W. Z. Phys. 1928, 49, 619.
56. Dirac, P. A. M. Proc. R. Soc. London, Ser. A 1929, A323, 714.
57. Van Vleck, J. H. The Theory of Electronic and Magnetic Susceptibilies; Oxford University Press: London, 1932.
58. Noodleman, L. J. Chem. Phys. 1981, 74, 5737.
59. Noodleman, L.; Case, D. A. Adv. Inorg. Chem. 1992, 38, 423.
60. Noodleman, L.; Davidson, E. R. Chem. Phys. 1986, 109, 131.
61. Soda, T.; Kitagawa, Y.; Onishi, T.; Takano, Y.; Shigeta, Y.; Nagao, H.; Yoshika, Y.; Yamaguchi, K. Chem. Phys. Lett. 2000, 223.
62. Yamaguchi, K.; Takahara, Y.; Fueno, T. In Applied Quantum Chemistry, V; Smith, V. H., Ed.; Reidel: Dordrecht, The Netherlands, 1986.
63. Neese, F. In High-Resolution EPR; Hanson, G., Berliner, L., Eds.; Springer-Verlag: New York, 2009;
64. Biological Magnetic Resonance 28, Chapter 5 (Spin Hamiltonian Parameters from First Principle Calculations: Theory and Application).
65. Sinnecker, S.; Neese, F. J. Chem. Phys. A 2006, 110, 12267.
66. Harriman, J. E., Theoretical Foundations of Electron Spin Resonance; Academic Press: New York, 1978.
67. McWeeny, R. Methods of Molecular Quantum Mechanics; Academic Press: London, 1992.
68. McWeeny, R.; Mizuno, Y. Proc. R. Soc. London, Ser. A 1961, A259, 554.
69. Bertrand, P.; More, C.; Guigliarelli, B.; Fournel, A.; Bennett, B.; Howes, B. J. Am. Chem. Soc. 1994, 116, 3078.
70. Riplinger, C.; Kao, J. P. Y.; Rosen, G. M.; Kathirvelu, V.; Eaton, G. R.; Eaton, S. S.; Kutateladze, A.; Neese, F. J. Am. Chem. Soc. 2009, 131, 10092.
71. Storr, E.; Wasinger, C.; Pratt, R. C.; Stack, T. D. P. Angew Chem., Int. Ed. 2007, 46, 5198.
72. Shimazaki, Y.; Stack, T. D. P.; Storr, T. Inorg. Chem. 2009, 48, 8383-8392.
73. Casida, M. E. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995.
74. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. Chem. Phys. Rev. 1998, 109, 8218.
75. Neese, F. ORCA-an ab initio, Density Functional and Semiempirical Program Package (v. 2.6-35); Universität Bonn, Bonn, Germany, 2007.
76. Perdew, J. P. Phys. Rev, B 1986, 33, 8822.
77. Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
78. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
79. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
80. Weigend, A. Phys. Chem. Chem. Phys. 2006, 8, 1057.
81. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
82. Lee, C.; Yang, W.; Parr, R. G. Phys Rev. B 1988, 37, 785.
83. Barone, V., Recent Advances in Density Functional Methods, Part I., Chong, D. P. Ed. World Scientific: Singapore, 1996.
84. Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 4916.