Density Functional Calculations of g Values and Molybdenum Hyperfine Coupling Constants for a Series of Molybdenum(V) Oxyhalide Anions

Inorganic Chemistry

Volumn 36, Issue 23, 1997, Pages 5348-5357

  Swann, Jacob ^a   David Westmoreland, T ^a  

^a WESLEYAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001438940     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic961097m     Document Type: Article

References (84)

1. Molybdenum and Molybdenum Containing Enzymes; Coughlan. M., Ed,; Pergamon: New York, 1980.
2. Molybdenum Enzymes; Spiro, T. G., Ed.; Wiley-Interscience; New York, 1985.
3. Molybdenum Enzymes, Cofactors, and Model Systems; Steifel, E. I., Coucouvanis, D., Newton. W. E., Eds.; ACS Symposium Series 535; American Chemical Society; Washington, DC. 1993.
4. Steifel, E. I. Prog. Inorg. Chem. 1977, 22, 1-223.
5. Burgmayer, S. J. N.; Steifel, E. I. J. Chem. Educ. 1985, 62, 943-953.
6. Bray, R. C. Q. Rev. Biophys. 1988, 21, 299-329,
7. Wooton, J. C.; Nicolson, R. E.; Cock, J. M.; Walters, D. E.; Burke. J. F.; Doyle, W. A.; Bray, R. C. Biochem. Biophys, Acta 1991, 1057. 157-185.
8. Enemark, J. H.; Young. C. G. Adv. Inorg. Chem. 1993, 40, 1-88.
9. Romão, M. J.; Archer, M.; Moura. I.; Moura, J. J. G.; LeGall, J.; Engh, R.; Schneider. M,: Hof. P.; Huber. R. Science 1995, 270,1170-1176.
10. Schindelin, H.; Kisker. C.; Hilton, J.; Rajagopalan. K. V.; Rees, D. C. Science 1996, 272, 1615-1621.
11. Boyington, J. C.; Gladyshev, V. N.; Khangulov, S. V.; Stadtman, T. C.; Sun, P. D. Science 1997, 275, 1305-1308.
12. (a) Johnson, J. L; Hainline, B. E.; Rajagopalan. K. V. J. Biol. Chem. 1980, 255, 1783-1786.
13. (b) Rajagopalan, K. V.; Johnson. J. L. J. Biol. Chem. 1992, 267, 10199-10202.
14. Rajagopalan, K. V. In ref 3; pp 38-49.
15. Collison, D.; Garner, C. D.; Joule. J. A. Chem. Soc. Rev. 1996, 25-32.
16. 11,
17. Cramer, S. P. Adv. Inorg. Bioinorg. Mech. 1983, 2, 259-316.
18. Barber, M. J.; Coughlan, M. P.; Rajagopalan, K. V.; Siegel. L. M. Biochemistry 1982, 21, 3561-3568.
19. Bray, R. C.; George. G. N.; Gutteridge. S.; Norlander. L.; Stell, J.G. P.; Stubley, C. Biochem. J, 1982, 203, 263-267.
20. Gutteridge, S.; Bray, R. C.; Notton, B. A.; Fido, R. J.; Hweitt, E.J. Biochem. J. 1983, 213, 137-142.
21. Solomonson, L. P.; Barber, M. J.; Howard. W. D.; Johnson, J. L.; Rajagopalan. K. V. J. Biol. Chem. 1984, 259, 849-853.
22. George, G. N.; Bray, R. C. Biochemistry 1988, 27, 3603-3609.
23. Kay, C. J.; Barber, M. J. Biochemistry 1989, 28, 5750-5758.
24. Bastian, N. R.; Kay. C. J.; Barber, M. J.; Rajagopalan, R. V. J. Biol. Chem. 1991, 266, 45-51.
25. Wilson, G. L.; Greenwood, R. J.; Pilbrow, J. R.; Spence. J. T.; Wedd, A. G. J. Am. Chem. Soc. 1991, 113, 6803-6812.
26. Dhawan, I. K.; Pacheco, A.; Enemark, J. H. J. Am. Chem. Soc. 1994, 116, 7911-7912.
27. DeArmond, K.; Garrett, B. B.; Gutowsky, H. S. J. Chem. Phys. 1965, 42, 1019-1025.
28. Kon, H.; Sharpless. N. E. J. Phys. Chem. 1966. 70, 105-111.
29. Manoharan, P. T.; Rogers, M. T. J. Chem. Phys. 1968, 49, 5510-5519.
30. Lee, G. R.; Spence, J. T. Inorg. Chem. 1972, 11, 2354-2356.
31. (a) Radhakrishna, S.; Chowdari, B. V. R.; Viswanath. A. K. Chem Phys. Lett. 1975, 30, 231-234.
32. (b) Radhakrishna, S.; Chowdari, B. V.R.; Viswanath. A. K. Chem. Phys. Lett. 1976, 42, 319-322.
33. Boyd, I. W.; Dance, I. G.; Murray, K. S.; Wedd. A. G. Aust. J. Chem. 1978, 31, 279-284.
34. Hanson, G. R.; Brunette, A. A.; McDonell, A. C; Murray, K. S.; Wedd, A. G. J. Am. Chem. Soc. 1981, 103, 1953-1959.
35. (a) Sunil, K. K.; Harrison, J. F.; Rogers, M. T. J. Chem. Phys. 1982, 76, 3087-3097.
36. (b) Sunil, K. K. Ph.D. Thesis, Michigan State University. 1980.
37. Sabel, D. M.; Gewirth, A. A. Inorg. Chem. 1994, 33, 148-156.
38. Balagopalakrishna. C.; Kimbrough. J. T.; Westmoreland, T. D. Inorg. Chem. 1996, 35, 7758-7768.
39. Peng, G.; Nichols, J.; McCullough, E. A., Jr.; Spence, J. T. Inorg. Chem. 1994, 33, 2857-2864.
40. Gewirth, A. A; Cohen, S. L.; Schugar. H. J.; Solomon, E. I. Inorg. Chem. 1987, 26, 1133-1146.
41. Nogueira, S. R.; Guenzburger, D. Int. J. Quantum Chem. 1995, 54, 381-392.
42. Belanzoni, P.; Baerends, E. J.; van Asselt, S.; Langewen, P. B. J. Phys. Chem. 1995, 99. 13094-13102.
43. Zeigler, T. Chem. Rev. 1991, 91, 651-667 and references therein.
44. Hare. C. R.; Bernal, I.; Gray, H. B. Inorg. Chem. 1962. 1, 831-835,
45. (a) van Kemenade, J. T. C.; Verbeek. J. L.;Comaz, P. F. Recl. Trav. Chim. Pays-Bas 1966, 85, 629-630.
46. (b) van Kemenade. J. T. C. Recl. Trav. Chim. Pays-Bas 1970, 89, 1100-1108.
47. van Kemenade, J. T. C. Recl. Trav, Chim. Pays-Bas 1973, 92, 1102-1120.
48. Dalton, L. A.; Bereman. R. D.; Brubaker. C. H.; Jr. Inorg. Chem. 1969, 8, 2477-2480.
49. (a) Garner, C. D.; Hill, L. H.; Mabbs, F. E.; McFadden, D. L.; McPhail, A. T. J. Chem. Soc., Dalton Trans. 1977, 853-858.
50. (b) Garner, C. D,: Hill. L. H.; Mabbs, F. E.; McFadden. D. L.; McPhail. A. T. J. Chem. Soc., Dalton Trans. 1977, 1202-1207.
51. Scullane, M. L; Taylor, R. D.; Minelli, M.; Spence, J. T.; Yamanouchi, K.; Enemark, J. H.; Chasteen, N. D. Inorg. Chem. 1979, 18, 3213-3219.
52. (a) Gray, H. B.; Hare, C. R. Inorg. Chem. 1962, 1, 363-368.
53. (b) Winkler, J. R.; Cray, H. B. Comments Inorg. Chem. 1981, 1, 257-263.
54. Collison, D. J. Chem. Soc., Dalton Trans. 1990, 2999-3006.
55. Carducci, M. D.; Brown, C.; Solomon, E. I.; Enemark J. H. J Am. Chem. Soc. 1994, 116, 11856-11868.
56. Weber, J.; Garner, C. D. Inorg. Chem. 1980, 19, 2206-2209.
57. Deeth, R. J. J. Chem. Soc., Dalton Trans. 1991, 1895-1900.
58. Mattes, R.; Mennemann, K.; Jackel, N.; Rieskamp, H.; Brockmeyer, H. J. J. Less-Common Met. 1980, 76, 199-212.
59. Bino, A.; Cotton, F. A. Inorg. Chem. 1979, 18, 2710-2713,
60. Baerends, E. J.; Ellis, D. E.; Ros. P. Chem. Phys. 1973, 2, 41-51.
61. Baerends, E. J.; Ros. P. Int. J. Quantum Chem. Quantum Chem. Symp. 1978, 12, 169-190.
62. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138.
63. Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int, J. Quantum Chem. 1988, 33, 87-113.
64. te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84-98.
65. Vosko, S. J.; Wilk, L.; Nusair. M. Can. J. Phys. 1980, 58, 1200-1211.
66. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566-569.
67. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
68. (a) Perdew. J. P. Phys. Rev. B 1986, 33, 8822-8824.
69. (b) Perdew. J. P. Phys. Rev. B 1986, 34, 7406 (erratum).
70. Fan, L.; Zeigler, T. J. Chem. Phys. 1991, 94, 6057-6063.
71. Abragaram, A.; Bleaney. B. Electron Paramagnetic Resonance of Transition Ions; Dover: New York, 1986.
72. Wertz, J. E.; Bolton, J. R. Electron Spin Resonance; Chapman and Hall; New York, 1986. See also references therein.
73. Mabbs, F. E.; Collison, D. Electron Paramagnetic Resonance of d Transition Metal Compounds; Elsevier: Amsterdam, 1992. See also references therein.
74. Defined in, for example: Bourne, D. E.; Kendall. P. C. Vector Analysis and Cartesian Tensors; Chapman and Hall: New York, 1992; p 251.
75. Petersson, G. A., Wesleyan University. Unpublished results.
76. Moore, C. E. Atomic Energv Levels; National Bureau of Standards: Washington, DC, 1971.
77. Neumark, D. M.; Lykke, K. R.; Andersen, T.; Lineberger, W. C. Phys. Rev. A 1985, 32, 1890-1892.
78. Bendix, J.; Brorson, M., Schäffer, C. E. Inorg. Chem. 1993, 32, 2838-2849.
79. 49
80. Slater, J. C. Adv. Quantum. Chem. 1972, 6, 1-92.
81. 62-64
82. Solomon, E. I. Comments Inorg. Chem. 1984, 3, 225-320.
83. 36 adjustable sphere sizes were employed to minimize these effects.
84. Boorman, P. M.; Garner C. D.; Mabbs. F. E. Chem. Soc., Dalton Trans. 1975, 1299-1306.