The electronic structure and magnetic property of metal-oxo, porphyrin manganese-oxo, and νm-oxo-bridged manganese porphyrin dimer

International Journal of Quantum Chemistry

Volumn 100, Issue 6, 2004, Pages 943-956

  Koizumi, K ^a   Shoji, M ^a   Nishiyama, Y ^a   Maruno, Y ^a   Kitagawa, Y ^a   Soda, K ^a   Yamanaka, S ^a   Okumura, M ^a   Yamaguchi, K ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Hybrid DFT; Manganese porphyrin; Manganese oxygen bond; Oxygen evolution UCCSD(T)

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; DIMERS; ELECTRONIC STRUCTURE; HYDROGEN PEROXIDE; MAGNETIC FIELD EFFECTS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

HYBRID DFT; MANAGANESE-OXYGEN BOND; MANGANESE PROPHYRIN; OXYGEN EVOLUTION UCCSD(T);

MANGANESE COMPOUNDS;

EID: 19944376174     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20152     Document Type: Conference Paper

References (47)

1. Limberg, J.; Vrettos, J. S.; Liable-Sands, L. M.; Rheingold, A. L.; Crabtree, R. H.; Brudvig, G. W. Science 1999, 283, 1526.
2. Naruta, Y.; Sasayama, M.; Ichihara, K. J Mol Catal A: Chemical 1997, 117, 115.
3. Takabe, T.; Yamaguchi, K. Chem Phys Lett 1976, 40, 347.
4. Takabe, T.; Takenaka, K.; Yamaguchi, K.; Fueno, T. Chem Phys Lett 1976, 44, 65.
5. Yamaguchi, K. Chem Phys Lett 1975, 33, 330;
6. Yamaguchi, K. Chem Phys Lett 1975, 35, 230.
7. Isobe, H.; Soda, T.; Kitagawa, Y.; Takano, Y.; Kawakami, T.; Yoshioka, Y.; Yamaguchi, K. Int J Quantum Chem 2001, 85, 34.
8. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989;
9. Kohn, W. Rev Mod Phys 1999, 71, 1253.
10. Becke, A. Phys Rev A 1988, 38, 3098.
11. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
12. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
13. Yamanaka, S.; Ohsaku, T.; Yamaki, D.; Yamaguchi, K. Int J Quantum Chem 2003, 91, 376.
14. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1987.
15. Yamaguchi, K.; Takahara, Y.; Fueno, T. In Applied Quantum Chemistry; Smith, V. H., Jr.; Schaefer, H. F., Ill; Morokuma, K., Eds.; D. Reidel: Lancaster, 1986; p 155.
16. Takahara, Y.; Yamaguchi, K.; Fueno, T. Chem Phys Lett 1989, 158, 95.
17. Soda, T.; Kitagawa, Y.; Onishi, T.; Takano, Y.; Shigeta, Y.; Nagao, H.; Yoshioka, Y.; Yamaguchi, K. Chem Phys Lett 2000, 319, 223.
18. Nagao, H.; Nishino, M.; Shigeta, Y.; Soda, T.; Kitagawa, Y.; Onishi, T.; Yoshioka, Y.; Yamaguchi, K. Coord Chem Rev 2000, 198, 265.
19. Harrison, J. F. Chem Rev 2000, 110, 679.
20. Walsh, S. P.; Goddard, W. A., III. J Am Chem Phys 1978, 100, 1338.
21. Pedley, J. B.; Marshall, E. M. J Phys Chem Ref Data 1983, 12, 967.
22. Balducci, G.; Gigli, G.; Guido, M. J Chem Soc Faraday Trans 2 1981, 77, 1107.
23. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand: New York, 1979.
24. Smoes, S.; Drowart, J. High Temp Sci 1984, 17, 31.
25. Murad, E. J Chem Phys 1980, 73, 1381.
26. Merer, A. J. Ann Rev Phys Chem 1980, 40, 407.
27. Clouthier, D. J.; Huang, G.; Merer, A. J.; Friedman-Hill, E. J. J Chem Phys 1993, 99, 6336.
28. Piechota, J.; Suffczynski, M. Phys Rev A 1993, 48, 2679.
29. Hocking, W. H.; Merer, A. J.; Milton, D. J.; Jones, W. E.; Krishnamurty, G. Can J Phys 1980, 58, 516.
30. Gordon, R. M.; Merer, A. J. Can J Phys 1980, 58, 614.
31. Engelking, P. C.; Lineberger, W. C. J Chem Phys 1977, 66, 5054.
32. Devore, T. C.; Galleher, T. N. J Chem Phys 1979, 70, 4429.
33. Cheung, A. S.-C.; Lee, N.; Lyyra, A. M.; Merer, A. J. J Mol Spectrosc 1981, 87, 289.
34. Bauschlicher, C. W., Jr.; Nelin, C. J.; Bagus, P. S. The CASSCF [6,6] Result; J Chem Phys 1985, 82, 3265.
35. Rknowitz, F.; Martin, C. M. J Chem Phys 1999, 110, 3678.
36. Bauschlicher, C. W., Jr.; Maitre, P. Theor Chim Acta 1995, 90, 189.
37. Krauss, M.; Stevens, W. J. J Chem Phys 1985, 82, 5584.
38. Tatewaki, H.; Huzinaga, S. J Chem Phys 1979, 71, 4339.
39. Hay, P. J. J Chem Phys 1970, 66, 4339.
40. Yamaguchi, K. Chem Phys Lett 1979, 66, 395.
41. Yamaguchi, K. Chem Phys Lett 1979, 68, 477.
42. Onishi, T.; Takano, Y.; Kitagawa, Y.; Kawakami, T.; Yoshioka, Y.; Yamaguchi, K. Polyhedron 2001, 20, 1177.
43. Cheng, B.; Cukiernik, F.; Fries, P. H.; Marchon, J.-C.; Scheldt, W. R. Inorg Chem 1995, 34, 4627.
44. Kitagawa, Y.; Kawakami, T.; Yamaguchi, K. Mol Phys 2002, 100, 1829.
45. Kitagawa, Y.; Soda, T.; Shigeta, Y.; Yamanaka, S.; Yoshioka, Y.; Yamaguchi, K. Int J Quantum Chem 2001, 84, 592.
46. Kitagawa, Y.; Nakano, S.; Kawakami, T.; Mashima, K.; Tani, K.; Yamaguchi, K. Mol Cryst Liq Cryst 2002, 379, 525.
47. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.