Density Functional Calculations of Electronic Structure, Charge Distribution, and Spin Coupling in Manganese-Oxo Dimer Complexes

Inorganic Chemistry

Volumn 36, Issue 6, 1997, Pages 1198-1217

  Zhao, X G ^a   Richardson, W H ^a   Chen, J L ^a,c   Li, J ^a   Noodleman, L ^a   Tsai, H L ^a,d   Hendrickson, D N ^b  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c NATIONAL SYNCHROTRON RADIATION RESEARCH CENTER   (Taiwan)

^d NATIONAL CHENG KUNG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001242382     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic9514307     Document Type: Article

References (80)

1. Wieghardt, K. Angew. Chem., Int. Ed. Engl. 1989, 28, 1153-1172.
2. Sauer, K. Acc. Chem. Res. 1980, 13, 249-256.
3. Brudvig, G. W.; Thorp, H. H.; Crabtree, R. H. Acc. Chem. Res. 1991, 24, 311-316.
4. Gamelin, D. R.; Kirk, M. L.; Stemmler, T. L.; Pal, S.; Armstrong, W. H.; Penner-Hahn, J. E.; Solomon, E. I. J. Am. Chem. Soc. 1994, 116, 2392-2399.
5. Willing, A.; Follmann, H.; Auling, G. Eur. J. Biochem. 1988, 170, 603-611.
6. Willing, A.; Follmann, H.; Auling, G. Eur. J. Biochem. 1988, 175, 167-173.
7. Rutherford, A. W.; Boussac, A.; Zimmerman, J.-L. New J. Chem. 1991, 15, 491-500.
8. Wieghardt, K. Angew. Chem., Int. Ed. Engl. 1994, 33, 725-728.
9. Barber, J. Nature 1995, 376, 388-389.
10. Greenbaum, E.; Lee, J. W.; Tevault, C. V.; Blankenship, S. L.; Mets, L. J. Nature 1995, 376, 438-441.
11. Kaim, W.; Schwederski, B. Bioinorganic Chemistry: Inorganic Elements in the Chemistry of Life; Wiley: Chichester, England, 1994.
12. Messinger, J.; Badger, M.; Wydrzynski, T. Proc. Natl. Acad. Sci. U.S.A. 1995, 92, 3209-3213.
13. Babcock, G. T.; Barry, B. A.; Debus, R. J.; Hoganson, C. W.; Atamian, M.; McIntosh, L.; Sithole, I.; Yocum, C. F. Biochemistry 1989, 28, 9557-9565.
14. Gilchrist, M. L., Jr.; Ball, J. A.; Randall, D. W.; Britt, R. D. Proc. Natl. Acad. Sci. U.S.A. 1995, 92, 9545-9549.
15. Sivaraja, M.; Philo, J. S.; Lary, J.; Dismukes, G. C. J. Am. Chem. Soc. 1989, 111, 3221.
16. DeRose, V. J.; Mukerji, I.; Latimer, M. J.; Yachandra, V. K.; Sauer, K.; Klein, M. P. J. Am. Chem. Soc. 1994, 116, 5239-5249.
17. Kim, D. H.; Britt, R. D.; Klein, M. P.; Sauer, K. J. Am. Chem. Soc. 1990, 112, 9389.
18. Proserpio, D. M.; Hoffmann, R.; Dismukes, G. C. J. Am. Chem. Soc. 1992, 114, 4374-4382.
19. Hallahan, B. J.; Nugent, J. H. A.; Warden, J. T.; Evans, M. C. W. Biochemistry 1992, 31, 4562-4573.
20. Boussac, A.; Zimmermann, J. L.; Rutherford, A. W.; Lavergne, J. Nature 1990, 347, 303-306.
21. Christou, G. Acc. Chem. Res. 1989, 22, 328-335.
22. Wieghardt, K.; Bossek, U.; Zsolnai, L.; Huttner, G.; Blondin, G.; Girerd, J.-J.; Babonneau, F. J. Chem. Soc., Chem. Commun. 1987, 651.
23. Wieghardt, K.; Bossek, U.; Ventur, D.; Weiss, J. J. Chem. Soc., Chem. Commun. 1985, 347.
24. Wieghardt, K.; Bossek, U.; Bonvoisin, J.; Beauvillain, P.; Girerd, J. J.; Nuber, B.; Weiss, J.; Heinze, J. Angew. Chem., Int. Ed. Engl. 1986, 25, 1030-1031.
25. Bossek, U.; Weyhermuller, T.; Wieghardt, K.; Nuber, B.; Weiss, J. J. Am. Chem. Soc. 1990, 112, 6387-6388.
26. DeRose, V. J.; Yachandra, V. K.; McDermott, A. E.; Britt, R. D.; Sauer, K.; Klein, M. P. Biochemistry 1991, 30, 1335-1341.
27. Ono, T.; Noguchi, T.; Inoue, Y.; Kusunoki, M.; Matsushita, T.; Oyanagi, H. Science 1992, 258, 1335-1337.
28. Dexheimer, S. L.; Klein, M. P. J. Am. Chem. Soc, 1992, 114, 2821-2826.
29. Kirk, M. L.; Chan, M. K.; Armstrong, W. H.; Solomon, E. I. J. Am. Chem. Soc. 1992, 114, 10432.
30. Koulougliotis, D.; Hirsh, D. J.; Brudvig, G. W. J. Am. Chem. Soc. 1992, 114, 8322-8323.
31. Dismukes, G. C.; Siderer, Y. Proc. Natl. Acad. Sci. U.S.A. 1981, 78, 214.
32. Haddy, A.; Dunham, W. R.; Sands, R. H.; Aasa, R. Biochem. Biophys. Acta 1992, 1099, 25-34.
33. Pal, S.; Olmstead, M. M.; Armstrong, W. H. Inorg. Chem. 1995, 34, 4708-4715.
34. Pessiki, P. J.; Dismukes, G. C. J. Am. Chem. Soc. 1994, 116, 898-903.
35. Pessiki, P. J.; Khangulov, S. V.; Ho, D. M.; Dismukes, G. C. J. Am. Chem. Soc. 1994, 116, 891-897.
36. Vincent, J. B.; Tsai, H.-L.; Blackman, A. G.; Wang, S.; Boyd, P. D. W.; Folting, K.; Huffman, J. C.; Lobovsky, E. B.; Hendrickson, D. N.; Christou, G. J. Am. Chem. Soc. 1993, 115, 12353-12361.
37. Oberhausen, K. J.; O'Brien, R. J.; Richardson, J. F.; Costa, R.; Latour, J.-M.; Tsai, H.-L.; Hendrickson, D. N. Inorg. Chem. 1993, 32, 4561-4565.
38. Wieghardt, K.; Bossek, U.; Nuber, B.; Weiss, J.; Bonvoisin, J.; Corbella, M.; Vitols, S. E.; Girerd, J. J. J. Am. Chem. Soc. 1988, 110, 7398-7411.
39. te Velde, G.; Baerends, E. J. J. Comp. Phys. 1992, 99, 84-98.
40. AMOL. Department of Theoretical Chemistry, Vrije Universiteit, Amsterdam, Aug 1992.
41. ADF codes version 1.0.1. Department of Theoretical Chemistry, Vrije Universiteit, Amsterdam, July 1993.
42. Vosko, S. H.; Wilk, L.I; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
43. Becke, A. D. In The Challenge of d and f Electrons; Salahub, D. R., Zerner, M. C., Eds.; American Chemical Society: Washington, DC, 1989; pp 165-179.
44. Becke, A. D. J. Chem. Phys. 1986, 84, 4524-4529.
45. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
46. Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
47. Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87-113.
48. te Velde, G. Numerical Integration and Other Methodological Aspects of Band Structure Calculations. Ph.D. Thesis, Vrije University (1990).
49. Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1-10.
50. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373.
51. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes. The Art of Scientific Computing, Cambridge University Press: Cambridge, U.K., 1986.
52. Bondi, A. J. Chem. Phys. 1964, 64, 441.
53. Tuñón. I.; Silla, E.; Pascual-Ahuir, J.-L. J. Am. Chem. Soc. 1993, 115, 2226-2230.
54. Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898-11914.
55. Chen, J. L.; Noodleman, L.; Case, D. A.; Bashford, D. J. Phys. Chem. 1994, 98, 11059-11068.
56. Bossek, U.; Wieghardt, K.; Nuber, B.; Weiss, J. Inorg. Chim. Acta 1989, 165, 123-129.
57. ADF codes version 1.1.3. Department of Theoretical Chemistry, Vrije Universiteit, Amsterdam Nov 1994.
58. Noodleman, L.; Case, D. A. Adv. Inorg. Chem. 1992, 38, 423-470.
59. Noodlenian, L.; Baerends, E. J. J. Am. Chem. Soc. 1984, 106, 2316-2327.
60. Blondin, G.; Girerd, J. J. Chem. Rev. 1990, 90, 1359-1376.
61. Robin, M. B.; Day, P. Adv. Inorg. Chem. Radiochem. 1967, 10, 247.
62. Noodleman, L.; Case, D. A.; Mouesca, J.-M.; Lamotte, B. J. Biol. Inorg. Chem. 1996, 1, 177-182.
63. Cooper, S. R.; Calvin, M. J. Am. Chem. Soc. 1977, 99, 6623-6630.
64. Cooper, S. R.; Dismukes, G. C.; Klein, M. P.; Calvin, M. J. Am. Chem. Soc. 1978, 100, 7248-7252.
65. Plaksin, P. M.; Stoufer, R. C.; Mathew, M.; Palenik, G. J. J. Am. Chem. Soc. 1972, 94, 2121-2122.
66. Schmitt E. A.; Noodleman, L.; Baerends, E. J.; Hendrickson, D. N. J. Am. Chem. Soc. 1992, 114, 6109-6119.
67. Ziegler, T. Can. J. Chem. 1995, 73, 743-761.
68. Hart, J. R.; Rappe, A. K.; Gorun, S. M.; Upton, T. H. Inorg. Chem. 1992, 31, 5254-5259.
69. Alder, J.; Ensling, J.; Gutlich, P.; Bominaar, E. L.; Guillin, J. Trautwein, A. X. Hyperfine Interact. 1988, 49, 869.
70. Hotzelmann, R.; Wieghardt, K.; Flörke, U.; Haupt, H.-J.; Weatherburn, D. C.; Bonvoisin, J.; Blondin, G.; Girerd, J.-J. J. Am. Chem. Soc. 1992, 114, 1681-1696.
71. Slater, J. C. Adv. Quantum Chem. 1972, 6, 1.
72. Slater, J. C. The Self-Consistent Field for Molecules and Solids: Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974.
73. Gerloch, M.; Constable, E. C. Transition Metal Chemistry: VCH: Weinheim, Germany, 1994.
74. Huheey, J. E., Inorganic Chemistry, 2nd ed.; Harper and Row International Edition: New York, 1979.
75. Noodleman, L.; Peng, C. Y.; Case, D. A.; Mouesca, J.-M. Coord. Chem. Rev. 1995, 144, 199-244.
76. Stoll, H.; Pavlidou, C. M. E.; Preuss, H. Theor. Chim. Acta 1978, 149, 143-149.
77. Stoll, H.; Golka, E.; Preuss, H. Theor. Chim. Acta 1980, 55, 29-41.
78. Zheng, M.; Khangulov, S. V.; Dismukes, G. C.; Barynin, V. V. Inorg Chem. 1994, 33, 382-387.
79. Ghosh, A.; Almlof, J.; Que, L., Jr. Angew. Chem., Int. Ed. Engl. 1996, 35, 770-772.
80. Ghosh, A.; Amlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576-5579.