Spin state and ligand dissociation in [CpCol2] complexes (L = Ph3, H2C=CH2): A computational study

European Journal of Inorganic Chemistry

Volumn , Issue 5, 1999, Pages 877-880

  Poli, Rinaldo ^a   Smith, Kevin M ^a  

^a UNIVERSITÉ DE BOURGOGNE   (France)

Author keywords

Cobalt; Density functional calculations; Electronic structure; Ligand effects; Spin state

Indexed keywords

COBALT; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; LIGANDS; SPIN DYNAMICS;

BASIS SETS; COMPUTATIONAL STUDIES; DENSITY-FUNCTIONAL CALCULATIONS; DFT-B3LYP; ELECTRONIC.STRUCTURE; LIGAND DISSOCIATION; LIGANDS EFFECT; OPTIMIZED GEOMETRIES; RELATIVE ENERGIES; SPIN STATE;

ELECTRONIC STRUCTURE;

COBALT DERIVATIVE; LIGAND;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL REACTION; DISSOCIATION; MOLECULAR DYNAMICS; MOLECULAR SIZE; REACTION ANALYSIS;

EID: 0032856663     PISSN: 14341948     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1099-0682(199905)1999:5<877::aid-ejic877>3.0.co;2-6     Document Type: Article

References (35)

1. A. H. Janowicz, H. E. Bryndza, R. G. Bergman, J. Am. Chem. Soc. 1981, 103, 1516-1518.
2. P. Hofmann, M. Padmanabhan, Organometallics 1983, 2, 1273-1284.
3. A. A. Bengali, R. G. Bergman, C. B. Moore, J. Am. Chem. Soc. 1995, 117, 3879-3880.
4. P. E. M. Siegbahn, J. Am. Chem. Soc. 1996, 118, 1487-1496.
5. [5a] C. P. Lenges, M. Brookhart, B. E. Grant, J. Organomet. Chem. 1997, 525, 199-203.
6. [5b] C. P. Lenges, M. Brookhart, J. Am. Chem. Soc. 1997, 119, 3165-3166.
7. [5c] C. P. Lenges, P. S. White, M. Brookhart, J. Am. Chem. Soc. 1998, 120, 6965-6979.
8. [6a] R. Poli, Chem Rev. 1996, 96, 2135-2204.
9. [6b] R. Poli, Acc. Chem. Res. 1997, 30, 494-501.
10. [7a] P. Legzdins, W. S. McNeil, K. M. Smith, R. Poli, Organometallics 1998, 17, 615-622.
11. [7b] K. M. Smith, R. Poli, P. Legzdins, Chem. Commun. 1998, 1903-1904.
12. H. Yang, M. C. Asplund, K. T. Kotz, M. J. Wilkens, H. Frei, C. B. Harris, J. Am. Chem. Soc. 1998, 120, 10154-10165.
13. [9a] S. Shaik, M. Filatov, D. Schröder, H. Schwartz, Chem. Eur. J. 1998, 4, 193-199.
14. [9b] P. H. Toy, M. Newcomb, P. F. Hollenberg, J. Am. Chem. Soc. 1998, 120, 7719-7729.
15. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
16. [11a] P. E. M. Siegbahn, R. H. Crabtree, J. Am. Chem. Soc. 1997, 119, 3103-3113.
17. [11b] M. R. A. Blomberg, P. E. M. Siegbahn, S. Styring, G. T. Babcock, B. Åkermark, P. Korall, J. Am. Chem. Soc. 1997, 119, 8285-8292.
18. [11c] M. Pavlov, P. E. M. Siegbahn, M. R. A. Blomberg, R. H. Crabtree, J. Am. Chem. Soc. 1998, 120, 548-555.
19. [11d] P. E. M. Siegbahn, J. Westerberg, M. Svensson, R. H. Crabtree, J. Chem. Phys. B 1998, 102, 1615-1625.
20. [11e] M. R. A. Blomberg, P. E. M. Siegbahn, G. T. Babcock, J. Am. Chem. Soc. 1998, 120, 8812-8824.
21. [12a] P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 270-283.
22. [12b] W. R. Wadt, P. J. Hay, J. Chem. Phys. 1985, 82, 284-298.
23. [12c] P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 299-310.
24. P. E. M. Siegbahn, Adv. Chem. Phys. 1996, 93, 333-387.
25. [4a] L. R. Byers, L. F. Dahl, Inorg. Chem. 1980, 19, 277-284.
26. [14b] R. L. Harlow, R. J. McKinney, J. F. Whitney, Organometallics 1983, 2, 1839-1842.
27. [4c] J. W. Chambers, A. J. Baskar, S. G. Bott, J. L. Atwood, M. D. Rausch, Organometallics 1986, 5, 1635-1641.
28. [4d] M. Y. Antipin, Y. T. Struchkov, A. N. Chernega, M. F. Meidine, J. F. Nixon, J. Organomet. Chem. 1992, 436, 79-82.
29. For a detailed analysis of the orbital mixing and energetic changes that accompany variation of the Cp-M-L angle, see ref. [2]
30. J. L. Detrich, O. M. Reinaud, A. L. Rheingold, K. H. Theopold, J. Am. Chem. Soc. 1995, 117, 11745-11748.
31. E. P. Wasserman, R. G. Bergman, C. B. Moore, J. Am. Chem. Soc. 1988, 110, 6076-6084.
32. T. P. Dougherty, E. J. Heilweil, J. Chem. Phys. 1994, 100, 4006-4009.
33. D. W. Keogh, R. Poli, J. Am. Chem. Soc. 1997, 119, 2516-2523.
34. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheesman, T. A. Kieth, G. A. Petersson, J. A. Montgomery, K. Raghavarchi, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foreman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayalla, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, J. A. Pople, Gaussian 94, Revision E.I, Gaussian Inc., Pittsburgh, PA, 1995.
35. -1, respectively: M.-D. Su, S.-Y. Chu, Chem. Eur. J. 1999, 5, 198-207.