Prediction of EPR g tensors in simple D1 metal porphyrins with density functional theory

Journal of the American Chemical Society

Volumn 122, Issue 14, 2000, Pages 3506-3516

  Patchkovskii, S ^a   Ziegler, T ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

METAL COMPLEX; PORPHYRIN DERIVATIVE;

ARTICLE; COMPLEX FORMATION; ELECTRON SPIN RESONANCE; METAL BINDING; MOLECULAR DYNAMICS; REACTION ANALYSIS;

EID: 0034639996     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja994041a     Document Type: Article

References (60)

1. Lippard, S. J.; Berg, J. M. Principles of Bioinorganic Chemistry; University Science Books: Mill Valley, California, 1994.
2. Shelnutt, J. A.; Song, X.-Z.; Ma, J.-G.; Jentzen, S.-L.; Medforth, W. J. Chem. Soc. Rev. 1998, 27, 31.
3. Hoff, A. J., Ed. Advanced EPR; Elsevier: Amsterdam, 1989.
4. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University: Oxford, 1989.
5. Ziegler, T. Chem. Rev. 1991, 91, 651.
6. Salahub, D. R.; Castro, M.; Proynov, E. Y. In Relativistic and Electron Correlation Effects in Molecules and Solids; Malli, G. L., Ed.; Plenum: New York, 1994.
7. Schreckenbach, G.; Ziegler, T. J. Phys. Chem. A 1997, 101, 3388.
8. van Lenthe, E.; Wormer, P. E. S.; van der Avoird, A. J. Chem. Phys. 1997, 107, 2488.
9. Schreckenbach, G.; Ziegler, T. Theor. Chem. Acc. 1998, 99, 71.
10. Moores, W. H.; McWeeny, R. Proc. R. Soc. London A 1973, 332, 365.
11. Ishii, M.; Morihashi, K.; Kikuchi, O. J. Mol. Struct. (THEOCHEM) 1991, 325, 39.
12. Lushington, G. H.; Grein, F. Theor. Chim. Acta 1996, 93, 259.
13. Lushington, G. H.; Grein, F. Intl. J. Quantum Chem. 1997, 106, 3292.
14. Vahtras, O.; Minaev, B.; Ågren, H. Chem. Phys. Lett. 1997, 287, 186.
15. Jayatilaka, D. J. Chem. Phys. 1998, 108, 7587.
16. Hsiao, Y.-W.; Zerner M. C. Int. J. Quantum Chem. 1999, 75, 577.
17. Patchkovskii, S.; Ziegler, T. J. Chem. Phys. 1999, 111, 5730.
18. Mabbs, F. E.; Collison, D. Electron Paramagnetic Resonance of d Transition Metal Compounds; Elsevier: Amsterdam, 1992.
19. Palmer, G. In The Porphyrins; Dolphin, D., Ed.; Academic Press: New York, 1978; Vol. IV, pp 313-353.
20. Hagen, W. R. In Advanced EPR; Hoff, A. J., Ed.; Elsevier: Amsterdam, 1989; pp 785-812.
21. ADF 2.3.3, http://tc.chem.vu.nl/SCM; Dept. of 'Theoretical Chemistry. Vrije Universiteit: Amsterdam.
22. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
23. Fonseca Guetta, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In Methods and Techniques in Computational Chemistry METECC-95; Clementi, E., Corongiu, G., Eds.; STEF: Cagliari, 1995; pp 305-395.
24. te Velde, G.; Baerends, E. J. J. Comput. Chem. 1992, 9, 84.
25. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
26. Schreckenbach, G.; Li, J.; Ziegler, T. Intl. J. Quantum Chem. Symp. 1995, 56, 477.
27. All standard ADF basis sets are available on the Internet at http://www.scm.com/Doc/atomicdata/.
28. Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J. Phys. Chem. 1989, 93, 3050.
29. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
30. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
31. Perdew, J. P. Phys. Rev. B 1986, 33, 8822;
32. 1986, 34, 7406.
33. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations: Dover: New York; 1980.
34. Fan, L.; Ziegler, T. J. Phys. Chem. 1992, 96, 6937.
35. Schreckenbach, G. Relativity and Magnetic Properties. A Density Functional Study. Ph.D. Thesis, Univesity of Calgary, 1996.
36. Wertz, J. E.; Bolton, J. R. Electron Spin Resonance; Chapman and Hall: New York, 1986.
37. Harriman, J. E. Theoretical Foundations of Electron Spin Resonance: Academic Press: New York, 1978.
38. Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606.
39. Kim, K.; Sparapany, J. W.; Ibers, J. A. Acta Crystallogr. C 1987, 43, 2076.
40. Imamura, T.; Furusaki, A. Bull. Chem. Soc. Jpn. 1990, 63, 2726.
41. Miller, S. A.; Hambley, T. W.; Taylor, J. C. Aust. J. Chem. 1984, 37, 761.
42. Groves, J. T.; Takanashi, T.; Butler, W. M. Inorg. Chem. 1983, 22, 884.
43. Kim, J. C.; Rees, W S., Jr.; Goedken, V. L. Inorg. Chem. 1994, 33, 3191.
44. Drew, M. G. B.; Mitchell, P. C. H.; Scott, C. E. Inorg. Chim. Acta 1984, 82, 63.
45. Richard, P.; Guilard, R. Nouv. J. Chim. 1984, 9, 119.
46. Fujii, H.; Yoshimura, T.; Kamada, H. Inorg. Chem. 1997, 36, 1122.
47. Knorr, G.; Strähle, J. Z. Krystallogr. 1988, 182, 162.
48. Kivelson, D.; Lee, S.-K. J. Chem. Phys. 1964, 41, 1896.
49. Ledoux, M. J.; Michaux, O.; Hantzer, S.; Panissod, P.; Petit, P.; Andre, J.-J.; Callot, H. J. J. Catal. 1987, 106, 525.
50. Suzuki, T.; Imamura, T.; Simiyoshi, T.; Katayama, M.; Fujimoto, M. Inorg. Chem. 1990, 29, 1123.
51. Swann, J.; Westmoreland, T. D. Inorg. Chem. 1997, 36, 5348.
52. Ledon, H.; Mentzen, B. Inorg. Chim. Acta 1978, 31, L393.
53. Poncet, J. L.; Guilard, R.; Friant, P.; Goulom-Ginet, C.; Goulon, J. Nouv. J. Chim. 1984, 8, 583.
54. Groves, J. T.; Haushalter, R. C. J. Chem. Soc., Chem. Commun. 1981, 1165.
55. Buchler, J. W.; Dreher, C.; Lay, K.-L.; Raap, A.; Gersonde, K. Inorg. Chem. 1983, 22, 879.
56. Ledon, H. J.; Bonnet, M. C.; Brigandat, Y.; Varescon, F. Inorg. Chem. 1980, 19, 3488.
57. Hasegawa, K.; Imamura, T.; Fujumoto, M. Inorg. Chem. 1986, 25, 2154.
58. Suzuki, T.; Imamura, T.; Fujimoto, M. Chem. Lett. 1988, 257.
59. Malinski, T.; Hanley, P. M.; Kadish, K. M. Inorg. Chem. 1986, 25, 3229.
60. Inamo, M.; Funahashi, S.; Ito, Y.; Hamada, Y.; Tanaka, M. Chem. Lett. 1985, 19.