Computational studies of EPR parameters for paramagnetic molybdenum complexes. II. Larger MoV systems relevant to molybdenum enzymes

Inorganic Chemistry

Volumn 46, Issue 20, 2007, Pages 8146-8161

  Fritscher, Jörg ^a   Hrobárik, Peter ^b   Kaupp, Martin ^c  

^a GOETHE UNIVERSITY   (Germany)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

^c UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ENZYME; MOLYBDENUM; VANADIUM;

ARTICLE; CHEMISTRY; ELECTRON SPIN RESONANCE; METHODOLOGY; PROTEIN CONFORMATION;

ELECTRON SPIN RESONANCE SPECTROSCOPY; ENZYMES; MOLYBDENUM; PROTEIN CONFORMATION; VANADIUM;

EID: 35348892025     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic070341e     Document Type: Article

References (85)

1. Hille, R. Chem. Rev. 1996, 96, 2757.
2. Hille, R. Trends Biochem. Sci. 2002, 27, 360.
3. Enemark, J. H.; Cooney, J. J. A.; Wang, J.-J.; Holm, R. H. Chem. Rev. 2004, 104, 1175.
4. Molybdenum and Tungsten: Their Roles in Biological Processes; Sigel, A., Sigel, H., Eds.; Marcel Dekker: New York, 2002; Vol. 39.
5. Schweiger, A.; Jeschke, G. Principles of Pulse Electron Paramagnetic Resonance; Oxford University Press: Oxford, 2001.
6. Mabbs, F. E.; Collison, D. Electron Paramagnetic Resonance of d Transition Metal Compounds; Elsevier Science: Amsterdam, 1992.
7. Bray, R. C. Q. Rev. Biophys. 1988, 21, 299.
8. Astashkin, A. V.; Feng, C.; Raitsimring, A. M.; Enemark, J. H. J. Am. Chem. Soc. 2005, 127, 502.
9. Astashkin, A. V.; Hood, B. L.; Feng, C.; Hille, R.; Mendel, R. R.; Raitsimring, A. M.; Enemark, J. H. Biochemistry 2005, 44, 13274.
10. Gordy, W. Theory and Applications of Electron Spin Resonance; John Wiley & Sons: New York, 1980.
11. Prisner, T.; Lyubenova, S.; Atabay, Y.; MacMillan, F.; Kröger, A.; Klimmek, O. J. Biol. Inorg. Chem. 2003, 8, 419.
12. Bennati, M.; Hertel, M. M.; Fritscher, J.; Prisner, T. F.; Weiden, N.; Hofweber, R.; Spoerner, M.; Horn, G.; Kalbitzer, H.-R. Biochemistry 2006, 45, 42.
13. Schiemann, O.; Fritscher, J.; Kisseleva, N.; Sigurdsson, S. T.; Prisner, T. F. ChemBioChem 2003, 4, 1057.
14. Bennati, M.; Prisner, T. F. Rep. Prog. Phys. 2005, 68, 411.
15. Fritscher, J.; Artin, E.; Wnuk, S.; Bar, G.; Robblee, J. H.; Kacprzak, S.; Kaupp, M.; Griffin, R. G.; Bennati, M.; Stubbe, J. J. Am. Chem. Soc. 2005, 127, 7729.
16. Peng, G.; Nichols, J.; McCullough, E. A., Jr.; Spence, J. T. Inorg. Chem. 1994, 33, 2857.
17. Wilson, G. L.; Greenwood, R. J.; Pilbrow, J. R.; Spence, J. T.; Wedd, A. G. J. Am. Chem. Soc. 1991, 113, 6803.
18. Mader, M. L.; Carducci, M. D.; Enemark, J. H. Inorg. Chem. 2000, 39, 525.
19. Dhawan, I. K.; Enemark, J. H. Inorg. Chem. 1996, 35, 4873.
20. Barnard, K. R.; Bruck, M.; Huber, S.; Grittini, C.; Enemark, J. H.; Gable, R. W.; Wedd, A. G. Inorg. Chem. 1997, 36, 637.
21. Cosper, M. M.; Neese, F.; Astashkin, A. V.; Carducci, M. D.; Raitsimring, A. M.; Enemark, J. H. Inorg. Chem. 2005, 44, 1290.
22. Lim, B. S.; Willer, M. W.; Miao, M.; Holm, R. H. J. Am. Chem. Soc. 2001, 123, 8343.
23. Fritscher, J.; Hrobárik, P.; Kaupp, M. J. Phys. Chem. B 2007, 111, 4616.
24. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
25. Kaupp, M., Malkin, V. G., Bühl, M., Eds. Calculation of NMR and EPR Parameters; Wiley-VCH: Weinheim, Germany, 2004.
26. Schreckenbach, G.; Ziegler, T. J. Phys. Chem A 1997, 101, 3388.
27. van Lenthe, E.; van der Avoird, A.; Wormer, P. E. S. J. Chem. Phys. 1998, 108, 4783.
28. Arratia-Perez, R.; Case, D. A. J. Chem. Phys. 1983, 79, 4939.
29. Patchkovskii, S.; Ziegler, T. J. Am. Chem. Soc. 2000, 122, 3506.
30. Neese, F. J. Chem. Phys. 2003, 118, 3939.
31. Neese, F. J. Chem. Phys. 2001, 115, 11080.
32. Malkina, O. L.; Vaara, J.; Schimmelpfennig, B.; Munzarová, M.; Malkin, V. G.; Kaupp, M. J. Am. Chem. Soc. 2000, 122, 9206.
33. Kaupp, M.; Reviakine, R.; Malkina, O. L.; Arbuznikov, A.; Schimmelpfennig, B.; Malkin, V. G. J. Comp. Chem. 2002, 23, 794.
34. Munzarová, M. L.; Kubácek, P.; Kaupp, M. J. Am. Chem. Soc. 2000, 122, 11900.
35. Munzarová, M.; Kaupp, M. J. Phys. Chem. A 1999, 103, 9966.
36. Sunil, K. K.; Harrison, J. F.; Rogers, M. T. J. Chem. Phys. 1982, 76, 3087.
37. Swann, J.; Westmoreland, T. D. Inorg. Chem. 1997, 36, 5348.
38. Li, W.; Hong, M.; Cao, R.; Kang, B.; Liu, H. J. Magn. Reson. 1999, 138, 80.
39. Patchkovskii, S.; Ziegler, T. J. Chem. Phys. 1999, 111, 5730.
40. Patchkovskii, S.; Ziegler, T. J. Phys. Chem A 2001, 105, 5490.
41. Arbuznikov, A. V.; Kaupp, M.; Malkin, V. G.; Reviakine, R.; Malkina, O. L. Phys. Chem. Chem. Phys. 2002, 4, 5467.
42. Astashkin, A. V.; Neese, F.; Raitsimring, A. M.; Cooney, J. J. A.; Bultman, E.; Enemark, J. H. J. Am. Chem. Soc. 2005, 127, 16713.
43. Arbuznikov, A. V.; Vaara, J.; Kaupp, M. J. Chem. Phys. 2004, 120, 2127.
44. Remenyi, C.; Reviakine, R.; Arbuznikov, A. V.; Vaara, J.; Kaupp, M. J. Phys. Chem. A 2004, 108, 5026.
45. Malkin, V. G.; Malkina, O. L.; Reviakine, R.; Arbuznikov, A. V.; Kaupp, M.; Schimmelpfennig, B.; Malkin, I.; Helgaker, T.; Ruud, K., MAG-ReSpect, version 1.2, 2004.
46. Abragam, A.; Bleaney, B. Electron Paramagnetic Resonance of Transition Ions; Oxford Clarendon Press: Oxford, U.K., 1970.
47. Harriman, J. E. Theoretical Foundations of Electron Spin Resonance; Academic Press: New York, 1978.
48. Weltner, W., Magnetic Atoms and Molecules; Dover Publications: New York, 1983.
49. Moss, R. E. Advanced Molecular Quantum Mechanics; Chapman and Hall: London, 1973.
50. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A.; Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford CT, 2004.
51. Ahlrichs, R.; May, K. Phys. Chem. Chem. Phys. 2000, 2, 943.
52. Kutzelnigg, W.; Fleischer, U.; Schindler, M. The IGLO-Method: Ab Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities. In NMR Basic Principles and Progress; Diehl, P., Fluck, E., Günther, H., Kosfeld, R., Seelig, J., Eds.; Springer-Verlag: Berlin/Heidelberg, 1991; Vol. 23, p 165.
53. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
54. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
55. Perdew, J. P.; Wang, Y. Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 33, 8822.
56. Perdew, J. P.; Wang, Y. Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 34, 7406.
57. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
58. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
59. Perdew, J. P. Physica B 1991, 172, 1.
60. Perdew, J. P.; Wang, Y. Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 45, 13244.
61. Hess, B. A.; Marian, C. M.; Wahlgren, U.; Gropen, O. Chem. Phys. Lett. 1996, 251, 365.
62. Schimmelpfennig, B. AMFI, Atomic Spin-Orbit Mean-Field Integral Program; Stockholms Universitet: Stockholm, Sweden, 1996.
63. Ahlrichs, R.; Bär, M.; Baron, H.; Bauernschmitt, R.; Böcker, S.; Deglmann, P.; Ehrig, M.; Eichkorn, K.; Elliott, 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.; Sierka, M.; Treutler, O.; Unterreiner, B.; von Arnim, M.; Weigend, F.; Weis, P.; Weiss, H. Turbomole, version 5.6; Quantum Chemistry Group, University of Karlsruhe: Karlsruhe, Germany, 2002.
64. Andrae, D.; Häussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
65. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
66. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 242, 652.
67. Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119.
68. Garner, C. D.; Hill, L. H.; Mabbs, F. E.; McFadden, D. L.; McPhail, A. T. J. Chem. Soc., Dalton Trans. 1977, 1202.
69. Balagopalakrishna, C.; Kimbrough, J. T.; Westmoreland, T. D. Inorg. Chem. 1996, 35, 7758.
70. Nipales, N. S.; Westmoreland, T. D. Inorg. Chem. 1997, 36, 756.
71. Young, C. G.; Collison, D.; Mabbs, F. E.; Enemark, J. H. Inorg. Chem. 1987, 26, 2925.
72. Enemark, J. H.; Astashkin, A. V.; Raitsimring, A. M. Dalton Trans. 2006, 3501.
73. Collison, D.; Eardley, D. R.; Mabbs, F. E.; Rigby, K.; Bruck, M. A.; Enemark, J. H. W. P. A. J. Chem. Soc., Dalton Trans. 1994, 1003.
74. Kirk, M. L.; Peariso, K. Polyhedron 2004, 23, 499.
75. Kaupp, M. Angew. Chem., Int. Ed. 2004, 43, 546.
76. George, G. N.; Bray, R. C. Biochemistry 1988, 27, 3603.
77. Malkin, I.; Malkina, O. L.; Malkin, V. G.; Kaupp, M. J. Chem. Phys. 2005, 123, 244103.
78. Greenwood, R. J.; Wilson, G. L.; Pilbrow, J. R.; Wedd, A. G. J. Am. Chem. Soc. 1993, 115, 5385.
79. Doonan, C. J.; Stockert, A.; Hille, R.; George, G. N. J. Am. Chem. Soc. 2005, 127, 4518.
80. Wedd, A. G.; Spence, J. T. Pure Appl. Chem. 1990, 62, 1055.
81. Improta, R.; Barone, V. Chem. Rev. 2004, 104, 1231.
82. McNaughton, R. L.; Tipton, A. A.; Rubie, N. D.; Conry, R. R.; Kirk, M. L. Inorg. Chem. 2000, 39, 5697.
83. Davie, S. R.; Rubie, N. D.; Hammes, B. S.; Carrano, C. J.; Kirk, M. L.; Basu, P. Inorg. Chem. 2001, 40, 2632.
84. Fritscher, J. Phys. Chem. Chem. Phys. 2004, 6, 4950.
85. Kaupp, M. Ab initio and density functional calculations of electronic g-tensors for organic radicals. In EPR of Free Radicals in Solids - Trends in Methods and Applications; Lund, A., Shiotani, M., Eds.; Kluwer: Dordrecht, The Netherlands, 2003; Vol. 10, p 267.