Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a MnIII/MnIV Model Compound

Journal of the American Chemical Society

Volumn 126, Issue 8, 2004, Pages 2613-2622

  Sinnecker, Sebastian ^a   Neese, Frank ^a   Noodleman, Louis ^b   Lubitz, Wolfgang ^a  

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

^b SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; COMPLEXATION; HAMILTONIANS; OPTIMIZATION; PARAMAGNETIC RESONANCE; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; TENSORS; X RAY ANALYSIS;

METAL CLUSTERS; X RAY STRUCTURES;

MANGANESE COMPOUNDS;

HYDROGEN; MANGANESE DERIVATIVE; METAL COMPLEX; NITROGEN; TRANSITION ELEMENT;

ANISOTROPY; ARTICLE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIPOLE; ELECTRON SPIN RESONANCE; ENERGY; MATHEMATICAL MODEL; X RAY CRYSTALLOGRAPHY;

EID: 1542366648     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0390202     Document Type: Article

References (96)

1. Bencini, A.; Gatteschi, D. EPR of Exchange Coupled Systems; Springer-Verlag: Berlin, 1990.
2. Mouesca, J. M.; Noodleman, L.; Case, D. A.; Lamotte, B. Inorg. Chem. 1995, 34, 4347-4359.
3. Noodleman, L.; Chen, J. L.; Case, D. A.; Giori, C.; Rius, G.; Mouesca, J. M.; Lamotte, B. In Nuclear Magnetic Resonance of Paramagnetic Macromolecules; La Mar, G. N., Ed.; Kluwer Academic Publishers: Leiden, The Netherlands, 1995; pp 339-367.
4. Noodleman, L. Inorg. Chem. 1988, 27, 3677-3679.
5. Noodleman, L.; Lovell, T.; Liu, T. Q.; Himo, F.; Torres, R. A. Curr. Opin. Chem. Biol. 2002, 6, 259-273.
6. Li, J.; Noodleman, L.; Case, D. A. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I., Lever, A. B. P., Eds.; John Wiley and Sons: New York, 1999; Vol. 1, pp 661-724.
7. Siegbahn, P. E. M. J. Comput. Chem. 2001, 22, 1634-1645.
8. Siegbahn, P. E. M. Theor. Chem. Acc. 2001, 105, 197-206.
9. Siegbahn, P. E. M. Curr. Opin. Chem. Biol. 2002, 6, 227-235.
10. Lovell, T.; Li, J.; Liu, T. Q.; Case, D. A.; Noodleman, L. J. Am. Chem. Soc, 2001, 123, 12392-12410.
11. Lovell, T.; Li, J.; Case, D. A.; Noodleman, L. J. Am. Chem. Soc. 2002, 124, 4546-4547.
12. Lovell, T.; Han, W. G.; Liu, T. Q.; Noodleman, L. J. Am. Chem. Soc. 2002, 124, 5890-5894.
13. Lovell, T.; Li, J.; Noodleman, L. Inorg. Chem. 2001, 40, 5251-5266.
14. Lovell, T.; Li, J.; Noodleman, L. Inorg. Chem. 2001, 40, 5267-5278.
15. Schmitt, E. A.; Noodleman, L.; Baerends, E. J.; Hendrickson, D. N. J. Am. Chem. Soc. 1992, 114, 6109-6119.
16. Siegbahn, P. E. M. Inorg. Chem. 2000, 39, 2923-2935.
17. Neese, F. Curr. Opin. Chem. Biol. 2003, 7, 125-135.
18. Wieghardt, K. Angew. Chem., Int. Ed. Engl. 1989, 28, 1153-1172.
19. Dismukes, G. C. Chem. Rev. 1996, 96, 2909-2926.
20. Kahn, O. Molecular Magnetism; VCH Publishers: Weinheim, Germany, 1993.
21. Kolczewski, C.; Fink, K.; Staemmler, V. Int. J. Quantum. Chem. 2000, 76, 137-147.
22. Fink, K.; Wang, C.; Staemmler, V. Inorg. Chem. 1999, 38, 3847-3856.
23. Calzado, C. J.; Cabrero, J.; Malrieu, J. P.; Caballol, R. J. Chem. Phys. 2002, 116, 3995-4000.
24. Calzado, C. J.; Cabrero, J.; Malrieu, J. P.; Caballol, R. J. Chem. Phys. 2002, 116, 2728-2747.
25. Illas, F.; Moreira, I. D. R.; de Graaf, C.; Barone, V. Theor. Chem. Acc. 2000, 104, 265-272.
26. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density, Functional Theory; Wiley-VCH: Weinheim, Germany, 2000.
27. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
28. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, 1133.
29. Noodleman, L.; Davidson, E. R. Chem. Phys. 1986, 109, 131-143.
30. Noodleman, L. J. Chem. Phys. 1981, 74, 5737-5743.
31. Zheng, M.; Khangulov, S. V.; Dismukes, G. C.; Barynin, V. V. Inorg. Chem. 1994, 33, 382-387.
32. Noodleman, L.; Baerends, E. J. J. Am. Chem. Soc. 1984, 106, 2316-2327.
33. Schäfer, K. O.; Bittl, R.; Zweygart, W.; Lendzian, F.; Haselhorst, G.; Weyhermüller, T.; Wieghardt, K.; Lubitz, W. J. Am. Chem. Soc. 1998, 120, 13104-13120.
34. Schäfer, K. O.; Bittl, R.; Lendzian, F.; Barynin, V.; Weyhermüller, T.; Wieghardt, K.; Lubitz, W. J. Phys. Chem. B 2003, 107, 1242-1250.
35. Delfs, C. D.; Stranger, R. Inorg. Chem. 2000, 39, 491-495.
36. Delfs, C. D.; Stranger, R. Inorg. Chem. 2001, 40, 3061-3076.
37. McGrady, J. E.; Stranger, R. J. Am. Chem. Soc. 1997, 119, 8512-8522.
38. Zhao, X. G.; Richardson, W. H.; Chen, J. L.; Li, J.; Noodleman, L.; Tsai, H. L.; Hendrickson, D. N. Inorg. Chem. 1997, 36, 1198-1217.
39. Brunold, T. C.; Gamelin, D. R.; Solomon, E. I. J. Am. Chem. Soc. 2000, 122, 8511-8523.
40. Mouesca, J. M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898-11914.
41. Soda, T.; Kitagawa, Y.; Onishi, T.; Takano, Y.; Shigeta, Y.; Nagao, H.; Yoshioka, Y.; Yamaguchi, K. Chem. Phys. Lett. 2000, 319, 223-230.
42. Yamaguchi, K.; Takahara, Y.; Fdeno, T. In Applied Quantum Chemistry; Smith, V. H., Schaefer, F., Morokuma, K., Eds.; Reidel: Dordrecht, The Netherlands, 1986; p 155.
43. Ghosh, P.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. J. Am. Chem. Soc. 2003, 125, 1293-1308.
44. Sands, R. H.; Dunham, W. R. Q. Rev. Biophys. 1974, 7, 443-504.
45. ADF 2000.02; Department of Theoretical Chemistry, Free University of Amsterdam: Amsterdam, The Netherlands, 2000.
46. Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
47. Neese, F. ORCA, version 2.2; an ab initio, density functional, and semiempirical program package; Max-Planck-Institut für Bioanorganische Chemie: Mülheim an der Ruhr, Germany, 2001.
48. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
49. Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
50. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
51. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
52. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
53. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
54. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829-5835.
55. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571-2577.
56. Ahlrichs, R.; Bär, M.; Baron, H.-P.; Bauernschmitt, R.; Böcker, S.; Ehrig, M.; Eichkom, K.; Elliot, S.; Furche, F.; Haase, F.; Häser, M.; Horn, H.; Hättig, C.; Huber, C.; Huniar, U.; Kattannek, M.; Köhn, A.; Kölmel, C.; Kollwitz, M.; May, K.; Ochsenfeld, C.; Öhm, H.; Schäfer, A.; Schneider, U.; Treutler, O.; von Arnim, M.; Weigend, F.; Weis, P.; Weiss, H. Turbomole, version 5.3; Quantum Chemistry Group, University of Karlsruhe: Karlsruhe, Germany, 2000.
57. Eichkom, K.; Treutler, O.; Ohm, H.; Haser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 242, 652-660.
58. Eichkom, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119-124.
59. Neese, F.; Olbrich, G. Chem. Phys. Lett. 2002, 362, 170-178.
60. Eichkom, K.; Treutler, O.; Ohm, H.; Haser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283-289.
61. The basis sets can be downloaded from the ftp server of the Turbomole home page: http://www.turbomole.com.
62. Neese, F. Inorg. Chim. Acta. 2002, 337, 181-192.
63. Barone, V. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1996.
64. Amos, A. T.; Hall. G. G. Proc. R. Soc. London 1961, 263, 483-493.
65. van Lenthe, E.; Wormer. P. E. S.; van der Avoird, A. J. Chem. Phys. 1997, 107, 2488-2498.
66. van Lenthe, E.; van der Avoird, A.: Hagen, W. R.; Reijerse, E. J. J. Phys. Chem. A 2000, 104, 2070-2077.
67. Neese, F. J. Chem. Phys. 2001, 115, 11080-11096.
68. Koseki, S.; Schmidt, M. W.: Gordon, M. S. J. Phys. Chem. 1992, 96, 10768-10772.
69. Koseki, S.; Gordon, M. S.; Schmidt, M. W.; Matsunaga, N. J. Phys. Chem. 1995, 99, 12764-12772.
70. Koseki, S.; Schmidt, M. W.; Gordon, M. S. J. Phys. Chem. A 1998, 102, 10430-10435.
71. Neese, F. J. Chem. Phys. 2003, 118, 3939-3948.
72. Weltner, W., Jr. Magnetic Atoms and Molecules; Dover Publications: New York, 1983.
73. Wieghardt, K.; Bossek, U.; Zsolnai, L.; Huttner, G.; Blondin, G.; Girerd, J. J.; Babonneau, F. J. Chem. Soc., Chem. Commun. 1987, 651-653.
74. Stebler, M.; Ludi, A.; Burgi, H. B. Inorg. Chem. 1986, 25, 4743-4750.
75. Mulliken, R. S. J. Chem. Phys. 1962, 36, 3428-3439.
76. Szilagyi, R. K.; Metz, M.; Solomon, E. I. J. Phys. Chem. A 2002, 106, 2994-3007.
77. Neese, F. J. Phys. Chem. A 2001, 105, 4290-4299.
78. Patchkovskii, S.; Autschbach, J.; Ziegler, T. J. Chem. Phys. 2001, 115, 26-42.
79. Herebian, D.; Wieghardt, K. E.; Neese, F. J. Am. Chem. Soc. 2003, 125, 10997-11005.
80. Gerritsen, H. J.; Sabisky, E. S. Phys. Rev. 1963, 132, 1507.
81. Neese, F.; Solomon, E. I. In Magnetism: Molecules to Materials; Miller, J. S., Drillon, M., Eds.; Wiley VCH: Weinheim, Germany, 2003; pp 345-466.
82. From, W. H.; Dorain, P. B.; Kikuchi, C. Phys. Rev. A 1964, 135, A710.
83. Munzarová, M.; Kaupp, M. J. Phys. Chem. A 1999, 103, 9966-9983.
84. Luckhurst, G. R.; Pedulli, G. F. Mol. Phys. 1971, 22, 931-935.
85. Perrée-Fauvet, M.; Gaudemer, A.; Bonvoisin, J.; Girerd, J. J.; Boucly-Goester, C.; Boucly, P. Inorg. Chem. 1989, 28, 3533-3538.
86. Kessissoglou, D. P.; Li, X. H.; Butler, W. M.; Pecoraro, V. L. Inorg. Chem. 1987, 26, 2487-2492.
87. Camenzind, M. J.: Hollander. F. J.; Hill, C. L. Inorg. Chem. 1983, 22, 3776-3784.
88. Schäfer, K. O. Exchange Coupled Manganese Complexes: Model Systems for the Active Centres of Redoxproteins Investigated with EPR Techniques. Dissertation, Technische Universität Berlin, Germany, 2002.
89. Randall, D. W.; Sturgeon, B. E.; Ball, J. A.; Lorigan, G. A.; Chan, M. K.; Klein, M. P.; Armstrong, W. H.; Britt, R. D. J. Am. Chem. Soc. 1995, 117, 11780-11789.
90. Jaszewski, A. R.; Jezierska, J. Chem. Phys. Lett. 2001, 343, 571-580.
91. Zweygart, W. ESR und ENDOR-Untersuchungen an mehrkernigen gemischtvalenten Mangankomplexen als Modelle für das wasserstoffoxidierende Enzymsystem im Photosystem II. Dissertation, Technische Universität Berlin, Germany, 1995.
92. Randall, D. W.; Gelasco, A.; Caudle, M. T.; Pecoraro, V. L.; Britt, R. D. J. Am. Chem. Soc. 1997, 119, 4481-4491.
93. Antonyuk, S. V.; Melik-Adamyan, V. R.; Popov, A. N.; Lamzin, V. S.; Hempstead, P. D.; Harrison, P. M.; Artymyuk, P. J.; Barynin, V. V. Crystallogr. Rep. 2000, 45, 105-116.
94. Barynin, V. V.; Whittaker, M. M.; Antonyuk, S. V.; Lamzin, V. S.; Harrison, P. M.; Artymiuk, P. J.; Whittaker, J. W. Structure 2001, 9, 725-738.
95. Waldo, G. S.; Yu, S.; Penner-Hahn, J. E. J. Am. Chem. Soc. 1992, 114, 5869-5870.
96. Michaud-Soret, I.; Jacquamet, L.; Debaecker-Petit, N.; Le Pape, L.; Barynin, V. V.; Latour, J. M. Inorg. Chem. 1998, 37, 3874-3876.