Density functional study of the roles of chemical composition of Di-transition-metal-substituted γ-keggin polyoxometalate anions

Journal of Physical Chemistry B

Volumn 110, Issue 11, 2006, Pages 5230-5237

  Wang, Yan ^a   Zheng, Guishan ^a   Morokuma, Keiji ^a   Geletii, Yurii V ^a   Hill, Craig L ^a   Musaev, Djamaladdin G ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPOSITION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ENERGY GAP; PROBABILITY DENSITY FUNCTION;

BROKEN-SYMMETRY (BS) STATE; HIGH-SPIN (HS) STATES; J-COUPLING CONSTANT; MOLECULAR ORBITALS;

NEGATIVE IONS;

EID: 33645659181     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0571978     Document Type: Article

References (30)

1. Pope, M. T. Polyoxo Anions: Synthesis and Structure. In Comprehensive Coordination Chemistry II: Transition Metal Groups 3-6; Wedd, A. G., Ed.; Elsevier Science: New York, 2004; Vol. 4, Chapter 4.09, pp 635-678.
2. Topical issue on polyoxometalates: (a) Hill, C. L. (guest Ed.) Chem. Rev. 1998, 98, 1.
3. (b) Hill, C. L. Polyoxometalates: Reactivity. In Comprehensive Coordination Chemistry II: Transition Metal Groups 3-6; Wedd, A. G., Ed.; Elsevier Science: New York, 2004; Vol. 4, Chapter 4.10, pp 679-759.
4. Polyoxometalate Chemistry: From Topology via Self-Assembly to Applications; Pope, M. T., Müller, A., Eds.; Kluwer: Dordrecht, The Netherlands, 2001.
5. (a) Nishiyama, Y.; Nakagawa, Y.; Mizuno, N. Angew. Chem., Int. Ed. 2001, 40, 3639.
6. (b) Kozhevnikov, I. V. Catalysis by Polyoxometalates; Wiley & Sons: Chichester, England, 2002.
7. (a) Poblet, J. M.; Lopez, X.; Bo, C. Chem. Soc. Rev. 2003, 32, 29.
8. (b) Lopez, X.; Nieto-Draghi, C.; Bo, C.; Bonet Avalos, J.; Poblet, J. M. J. Phys. Chem. A 2005, 109, 1216-1222.
9. (c) de Visser, S. P.; Kumar, D.; Newmann, R.; Shaik S. Angew. Chem., Int. Ed. 2004, 43, 5661-5665 and references therein.
10. Musaev, D. G.; Morokuma, K.; Geletii, Y. V.; Hill, C. L. Inorg. Chem. 2004, 43, 7702.
11. Quinonero, D.; Morokuma, K.; Khavrutskii, L. A.; Bogdan, B.; Geletii, Y. V.; Hill, C.; Musaev, D. G. J. Phys. Chem. B 2006, 110, 170-173.
12. Zueva, E. K.; Chermette, H.; Borshch, S. A. Inorg. Chem. 2004, 43, 2834.
13. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098-3107.
14. (b) Becke, A. D. J. Chem. Soc. 1993, 98, 1372-1380.
15. (d) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
16. (a) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310.
17. (b) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
18. (c) Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284-298.
19. (a) Noodleman, L.; Norman, J. G. J. Chem. Phys. 1979, 70, 4903.
20. (b) Noodleman, L. J. Chem. Phys. 1981, 74, 5737.
21. (c) Noodleman, L.; Case, D. Adv. Inorg. Chem. 1992, 38, 423.
22. (d) Noodleman, L.; Davidson, E. R. Chem. Phys. 1986, 109; 131.
23. (a) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898.
24. (b) Ross, P. K.; Solomon, E. I. J. Am. Chem. Soc. 1991, 113, 3.
25. Frisch, M. J. T., et al. Gaussian_2003; Gaussian, Inc.: Pittsburgh, PA, 2003.
26. Zhang, X.-Y.; O'Conor, C. J.; Jameson, G. B.; Pope, M. T. Inorg. Chem. 1996, 35.
27. Nozaki, C.; Kijoto, I.; Mina, Y.; Misono, M.; Mizuno, N. Inorg. Chem. 1999, 38, 5724.
28. Maestre, J. M.; Lopez, X.; Bo, C.; Poblet, J. M.; Casan-Pastor, N. J. Am. Chem. Soc. 2001, 123, 3749
29. Gorun, S. M.; Lippard, S. J. Inorg. Chem. 1991, 30, 1625.
30. Chen, Z. D.; Xu, Z. T.; Zhang, L.; Yan, F.; Lin, Z. Y. J. Phys. Chem. A 2001, 105, 9710.