A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds

Inorganic Chemistry

Volumn 47, Issue 1, 2008, Pages 134-142

  Zein, Samir ^a,d   Duboc, Carole ^b,c   Lubitz, Wolfgang ^d   Neese, Frank ^a  

^a UNIVERSITY OF BONN   (Germany)

^b UNIV GRENOBLE ALPES   (France)

^c GRENOBLE HIGH MAGNETIC FIELD LABORATORY   (France)

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

Author keywords

[No Author keywords available]

Indexed keywords

EID: 38749117601     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic701293n     Document Type: Article

References (69)

1. Abragam, A.; Bleaney, B. Electron Paramagnetic Resonance of Transition Ions; Clarendon Press; Oxford, 1970.
2. Larson, E. J.; Pecoraro, V. L. In Manganese Redox Enzymes; Pecoraro, V. L., Ed.; VCH Publishers: New York, 1992; pp 1.
3. Yoder, D. W.; Hwang, J.; Penner-Hahn, J. E. In Metal Ions in Biological Processes; Sigel, A., Sigel, H., Eds.; Marcel-Dekker: Basel, Switzerland, 2000; pp 527.
4. 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.
5. Yano, J.; Kern, J.; Sauer, K.; Latimer, M. J.; Pushkar, Y.; Biesiadka, J.; Loll, B.; Saenger, W.; Messinger, J.; Zouni, A.; Yachandra, V. K. Science 2006, 314, 821.
6. Atherton, N. M. Principles of Electron Spin Resonance, 2nd ed.; Ellis Horwood, Prentice Hall; New York, 1993.
7. Neese, F. Zero-field splitting. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, Germany, 2004.
8. Boca, R. Coord. Chem. Rev. 2004, 248, 757.
9. Harriman, J. E. Theoretical Foundations of Electron Spin Resonance; Academic Press: New York, 1978.
10. Duboc, C.; Phoeung, T.; Zein, S.; Pécaut, J.; Collomb, M. N.; Neese, F. Inorg. Chem. 2007, 46, 4905.
11. Neese, F. J. Am. Chem. Soc. 2006, 128, 10213.
12. Neese, F. J. Inorg. Biochem. 2006, 100, 716.
13. Kortus, J.; Baruah, T.; Bernstein, N.; Pederson, M. R. Phys. Rev. B: Condens. Matter Mater. Phys. 2002, 66, 92403.
14. Pederson, M. R.; Khanna, S. N. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 60, 9566.
15. Ganyushin, D.; Neese, F. J. Chem. Phys. 2006, 125, 024103.
16. Carmieli, R.; Larsen, T.; Reed, G. H.; Zein, S.; Neese, F.; Goldfarb, D. J. Am. Chem., Soc. 2007, 129, 4240.
17. Schöneboom, J.; Neese, F.; Thiel, W. J. Am. Chem. Soc. 2005, 127, 5840.
18. Petrenko, T. T.; Petrenko, T. L.; Bratus, V. Y. J. Phys.: Condens. Matter 2002, 14, 12433.
19. Vahtras, O.; Loboda, O.; Minaev, B.; Agren, H.; Ruud, K. Chem. Phys. 2002, 279, 133.
20. Loboda, O.; Minaev, B.; Vahtras, O.; Schimmelpfennig, B.; Agren, H.; Ruud, K.; Jonsson, D. Chem. Phys. 2003, 286, 127.
21. Shoji, M.; Koizumi, K.; Hamamoto, T.; Taniguchi, T.; Takeda, R.; Kitagawa, Y.; Kawakami, T.; Okumura, M.; Yamanaka, S.; Yamaguchi, K. Polyhedron 2005, 24, 2708.
22. Sinnecker, S.; Neese, F. J. Phys. Chem. A 2006, 110, 12267.
23. Griffith, J. S. The Theory of Transition Metal Ions; Cambridge University Press: Cambridge, 1964.
24. Griffith, J. S. Proc. R. Soc. London, Ser. A 1956, 235, 23.
25. Deaton, J. C.; Gebhard, M. S.; Koch, S. A.; Millar, M.; Solomon, E. I. J. Am. Chem. Soc. 1988, 110, 6241.
26. Gebhard, M. S.; Deaton, J. C.; Koch, S. A.; Millar, M.; Solomon, E. I. J. Am. Chem. Soc. 1990, 112, 2217.
27. Deaton, J. C.; Gebhard, M. S.; Solomon, E. I. Inorg. Chem. 1989, 28, 877.
28. Zhang, Y.; Gebhard, M. S.; Solomon, E. I. J. Am. Chem. Soc. 1991, 113, 5162.
29. Zhang, Y.; Gan, Q. F.; Pave, E. G.; Sigal, E.; Solomon, E. I. J. Am. Chem. Soc. 1995, 117, 1422.
30. Neese, F.; Solomon, E. I. Inorg. Chem. 1998, 37, 6568.
31. Neese, F.; Solomon, E. I. Interpretation and calculation of spin-Hamiltonian parameters in transition metal complexes. In Magnetism: Molecules to Materials; Miller, J. S., Drillon, M., Eds.; Wiley-VCH: Weinheim, Germany, 2002; Vol. IV, pp 345.
32. Reviakine, R.; Arbuznikov, A.; Tremblay, J.-C.; Remenyi, C.; Malkina, O. L.; Malkin, V. G.; Kaupp, M. J. Chem. Phys. 2006, 125, 054110.
33. Hess, B. A.; Marian, C. M.; Wahlgren, U.; Gropen, O. Chem. Phys. Lett. 1996, 251, 365.
34. Berning, A.; Schweizer, M.; Werner, H. J.; Knowles, P. J.; Palmieri, P. Mol. Phys. 2000, 98, 1823.
35. Neese, F. J. Chem. Phys. 2005, 122, 34107.
36. Szabo, A.; Ostlund, N. S. Modern Theoretical Chemistry; MacMillan Publishing, Inc.: New York, 1982.
37. Jensen, F. Introduction to Computational Chemistry; Wiley: New York, 1999.
38. Davidson, E. R. Chem. Phys. Lett. 1973, 21, 565.
39. Görling, A.; Levy, M. Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, 13105.
40. Görling, A.; Levy, M. Phys. Rev. A: At., Mol., Opt. Phys. 1994, 50, 196.
41. Gross, E. K. U.; Kohn, W. Adv. Quantum Chem. 1990, 21, 255.
42. McWeeny, R.; Mizuno, Y. Proc Roy. Soc. London 1961, A259, 554.
43. Wood, R. M.; Stucker, D. M.; Jones, L. M.; Lynch, W. B.; Misra, S. K.; Freed, J. H. Inorg. Chem. 1999, 38, 5384.
44. Tomita, K. Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1985, 41, 1832.
45. Mantel, C.; Baffert, C.; Romero, I.; Deronzier, A.; Pécaut, J.; Collomb, M. N.; Duboc, C. Inorg. Chem. 2005, 43, 6455.
46. Cotton, F. A.; Daniels, L. M.; Huang, P. L. Inorg. Chem. 2001, 40, 3576.
47. Beagley, B.; Mcauliffe, C. A.; Pritchard, R. G.; White, E. W. Acta Chem. Scand. A 1988, 42, 544.
48. Aviles, T.; Carrondo, M. A. A. F. de C. T.; Piedade, M. F. M.; Teixeira, G. J. Organomet. Chem. 1990, 388, 143.
49. Duboc, C.; Astier-Perret, V.; Chen, H.; Pécaut, J.; Crabtree, R. H.; Brudvig, G. W.; Collomb, M. N. Inorg. Chim. Acta 2006, 359, 1541.
50. Mantel, C.; Philouze, C.; Collomb, M.-N.; Duboc, C. Eur. J. Inorg. Chem. 2004, 3880.
51. Neese, F. ORCA - an ab initio, Density Functional and Semiempirical Program Package, version 2.5-20.2007; Universität Bonn: Bonn, Germany.
52. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098.
53. Perdew, J. P. Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 34, 7406.
54. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
55. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
56. Neese, F. Inorg. Chim. Acta 2002, 337, 181.
57. Vosko, S. H.; Wilk, L.; Nusair, M. J. Phys. 1980, 58, 1200.
58. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785.
59. Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403.
60. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
61. Hammer, B.; Hansen, L. B.; Nrskov, J. K. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 7413.
62. van Lenthe, E.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1996, 105, 6505.
63. van Wüllen, C. J. Chem. Phys. 1998, 109, 392.
64. Flükiger, P.; Lüthi, H. P.; Portmann, S.; Weber, J. MOLEKEL, version 4.0: Swiss Center for Scientific Computing: Manno, Switzerland, 2000.
65. Neese, F. J. Biol. Inorg. Chem. 2006, 11, 702.
66. Sinnecker, S.; Noodleman, L.; Neese, F.; Lubitz, W. J. Am. Chem. Soc. 2004, 126, 2613.
67. Zein, S.; Borshch, S. A. J. Am. Chem. Soc. 2005, 127, 16197.
68. Neese, F. J. Phys. Chem. Solids 2004, 65, 781.
69. Neese, F. J. Chem. Phys., in press.