Reduced and excited states of the intermediates (α-diimine)(C 5R5)Rh in hydride transfer catalysis schemes: EPR and resonance Raman spectroscopy, and comparative DFT calculations of Co, Rh and Ir analogues

Dalton Transactions

Volumn , Issue 22, 2004, Pages 3815-3821

  Sieger, Monika ^a   Kaim, Wolfgang ^a   Stufkens, Derk J ^b   Snoeck, Theo L ^b   Stoll, Hermann ^a   Záliš, Stanislav ^c  

^a UNIVERSITY OF STUTTGART   (Germany)

^b UNIVERSITY OF AMSTERDAM   (Netherlands)

^c J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; ELECTRONIC STRUCTURE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PARAMAGNETIC RESONANCE; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; ULTRAVIOLET SPECTROSCOPY;

AIR-SENSITIVE INTERMEDIATES; ELECTRONIC TRANSITIONS; EXCITED STATES; LIGANDS;

RHODIUM;

EID: 10644266163     PISSN: 14779226     EISSN: None     Source Type: Journal    
DOI: 10.1039/b411892h     Document Type: Article

References (43)

1. (a) U. Kölle and M. Grätzel, Angew. Chem., 1987, 99, 572; U. Kölle and M. Grätzel, Angew. Chem., Int. Ed. Engl., 1987, 26, 568
2. (a) U. Kölle and M. Grätzel, Angew. Chem., 1987, 99, 572; U. Kölle and M. Grätzel, Angew. Chem., Int. Ed. Engl., 1987, 26, 568
3. (b) U. Kölle, B.-S. Kang, P. Infelta, P. Compte and M. Grätzel, Chem. Ber., 1989, 122, 1869.
4. (a) S. Cosnier, A. Deronzier and N. Vlachopoulos, J. Chem. Soc., Chem. Commun., 1989, 1259
5. (b) S. Chardon-Noblat, S. Cosnier, A. Deronzier and N. Vlachopoulos, J. Electroanal. Chem., 1993, 352, 213.
6. D. Westerhausen, S. Herrmann, W. Hummel and E. Steckhan, Angew. Chem., 1992, 104, 1496
7. D. Westerhausen, S. Herrmann, W. Hummel and E. Steckhan, Angew. Chem., Int. Ed. Engl., 1992, 31, 1529.
8. C. Godard, S. B. Duckett, S. Parsons and R. N. Perutz, Chem. Commun., 2003, 2332.
9. M. Ladwig and W. Kaim, J. Organomet. Chem., 1991, 419, 233.
10. W. Kaim, R. Reinhardt and M. Sieger, Inorg Chem., 1994, 33, 4453.
11. S. Ernst and W. Kaim, J. Am. Chem. Soc., 1986, 108, 3578.
12. M. Ladwig and W. Kaim, J. Organomet. Chem., 1992, 439, 79.
13. (a) R. Ziessel, Angew. Chem., 1991, 103, 863; R. Ziessel, Angew. Chem., Int. Ed. Engl., 1991, 30, 844
14. (a) R. Ziessel, Angew. Chem., 1991, 103, 863; R. Ziessel, Angew. Chem., Int. Ed. Engl., 1991, 30, 844
15. (b) R. Ziessel, J. Chem. Soc., Chem. Commun., 1988, 16
16. (c) R. Ziessel, J. Am. Chem. Soc., 1993, 115, 118.
17. W. Kaim, R. Reinhardt, E. Waldhör and J. Fiedler, J. Organomet. Chem., 1996, 524, 195.
18. S. Zalis, M. Sieger, S. Greulich, H. Stoll and W. Kaim, Inorg. Chem., 2003, 42, 5185.
19. W. Kaim, S. Ernst and V. Kasack, J. Am. Chem. Soc., 1990, 112, 173.
20. W. Kaim, S. Kohlmann, A. J. Lees, T. L. Snoeck, D. J. Stufkens and M. M. Zulu, Inorg. Chim. Acta, 1993, 210, 159.
21. C. Fonseca Guerra, J. G. Snijders, G. Te Velde and E. J. Baerends, Theor. Chim. Acc., 1998, 99, 391.
22. S. J. A. van Gisbergen, J. G. Snijders and E. J. Baerends, Comput. Phys. Commun., 1999, 118, 119.
23. Gaussian 03, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003.
24. A. D. Becke, Phys. Rev. A, 1988, 38, 3098; A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
25. A. D. Becke, Phys. Rev. A, 1988, 38, 3098; A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
26. J. P. Perdew, Phys. Rev. A, 1986, 33, 8822.
27. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen and E. J. Baerends, J. Chem. Phys., 2000, 112, 1344.
28. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 1973, 28, 213.
29. D. Andrae, U. Haeussermann, M. Dolg, H. Stoll and H. Preuss, Theor. Chim. Acta, 1990, 77, 123.
30. (a) P. J. Stephens, F. J. Devlin, C F. Cabalowski and M. J. Frisch, J. Phys. Chem., 1994, 98, 11623
31. (b) J. P. Perdew and Y. Wang, Phys. Rev. B, 1992, 45, 13244.
32. S. Berger, T. Scheiring, J. Fiedler and W. Kaim. Inorg. Chem., 2004, 43, 1530.
33. D. J. Stufkens, Coord. Chem. Rev., 1990, 104, 39.
34. N. Neto, G. Sbrana and M. Mutz-Miranda, Spectrochim. Acta, 1990, 46A, 705.
35. J. S. Strukl and J. L. Walter, Spectrochim. Acta, 1971, 27A, 209.
36. G. Zerbi and S. Sandroni, Spectrochim. Acta, 1968, 24A, 511.
37. Y. C. Chung, N. Leventis, P. J. Wagner and G. E. Leroi, Inorg. Chem., 1985, 24, 1965.
38. W. Kaim, R. Reinhardt, S. Greulich and J. Fiedler, Organometallics, 2003, 22, 2240.
39. S. Frantz, R. Reinhardt, S. Greulich, M. Wanner, J. Fiedler, C. Duboc-Toia and W. Kaim, Dalton Trans., 2003, 3370.
40. W. Kaim and S. Ernst, J. Phys. Chem., 1986, 90, 5010.
41. W. Kaim, in New Trends in Molecular Electrochemistry, ed. A. J. L. Pombeiro, Fontis Media, Lausanne, 2004, p. 127.
42. M. A. Iron, A. Sundermann and J. M. L. Martin, J. Am. Chem. Soc., 2003, 125, 11430.
43. V. Barone, in Recent Advances in Density Functional Methods, Part 1, ed. D. P. Chong, Word Scientific Publishing Co., Singapore, 1996.