Photodissociation of the phosphine-substituted transition metal carbonyl complexes Cr(CO)5L and Fe(CO)4L: A theoretical study

Journal of the American Chemical Society

Volumn 125, Issue 12, 2003, Pages 3558-3567

  Goumans, T P M ^a   Ehlers, Andreas W ^a   Van Hemert, Marc C ^b   Rosa, Angela ^c   Baerends, Evert Jan ^a   Lammertsma, Koop ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b LEIDEN UNIVERSITY   (Netherlands)

^c UNIVERSITY OF BASILICATA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRON ENERGY LEVELS; PHOTODISSOCIATION; QUANTUM THEORY; TRANSITION METALS;

COMPLEXES;

ORGANOMETALLICS;

CARBONYL DERIVATIVE; CHROMIUM DERIVATIVE; IRON COMPLEX; METAL COMPLEX; PHOSPHINE DERIVATIVE;

ARTICLE; COMPLEX FORMATION; ENERGY; GEOMETRY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PHOTOCHEMISTRY;

EID: 0037467419     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja029135q     Document Type: Article

References (63)

1. (a) Geoffroy, G. L.; Wrighton, M. S. Organometallic Chemistry; Academic Press: New York, 1979; Chapter 2.
2. (b) Wrighton, M. S. Chem. Rev. 1974, 74, 401.
3. (c) Nayak, S. K.; Burkey, T. J. J. Am. Chem. Soc. 1993, 115, 6391.
4. (a) Leadbeater, N. Coord. Chem. Rev. 1999, 188, 35.
5. (b) Trushin, S. A.; Fuss, W.; Schmid, W. E. Chem. Phys. 2000, 259, 313.
6. (c) Trushin, S. A.; Fuss, W.; Kompa, K. L.; Schmid, W. E. J. Phys. Chem. A 2000, 104, 1997.
7. (d) Fuss, W.; Schmid, W. E.; Trushin, S. A. J. Phys. Chem. A 2001, 105, 333.
8. (e) Fuss, W.; Trushin, S. A.; Schmid, W. E. Res. Chem. Int. 2001, 27, 447.
9. (f) Snee, P. T.; Payne, C. K.; Mebane, S. D., Kotz, K. T.; Harris, C. B. J. Am. Chem. Soc. 2001, 123, 6909.
10. (a) Pollak, C.; Rosa, A.; Baerends, E. J. J. Am. Chem. Soc. 1997, 117, 7324.
11. (b) Baerends, E. J.; Rosa, A. Coord. Chem. Rev. 1998, 177, 97.
12. (c) Rubner, O.; Baumert, T.; Bergt, M.; Kiefer, B.; Gerber, G.; Engel, V. Chem. Phys. Lett. 2000, 316, 585.
13. (d) Heitz, C. H.; Guillaumont, D.; Cote-Bruand, I.; Daniel, C. J. Organomet. Chem. 2000, 609, 67.
14. (e) Guillaumont, D.; Vlek, A.; Daniel, C. J. Phys. Chem. 2001, 105, 1107.
15. (g) Bruand-Cote, I.; Daniel, C. Chem.-Eur. J. 2002, 8, 1361.
16. (a) Lammertsma, K.; Vlaar, M. J. M. Eur. J. Org. Chem. 2002, 7, 1127.
17. (b) Vlaar, M. J. M.; Ehlers, A. W.; de Kanter, F. J. J.; Schakel, M.; Spek, A. L.; Lammertsma, K. Angew. Chem. 2000, 112, 3071; Angew. Chem. Int. Ed. 2000, 38, 2943.
18. (b) Vlaar, M. J. M.; Ehlers, A. W.; de Kanter, F. J. J.; Schakel, M.; Spek, A. L.; Lammertsma, K. Angew. Chem. 2000, 112, 3071; Angew. Chem. Int. Ed. 2000, 38, 2943.
19. (c) Wit, J. B. M.; van Eijkel, G. T.; de Kanter, F. J. J.; Schakel, M.; Ehlers, A. W.; Lutz, M.; Spek, A. L.; Lammertsma, K. Angew. Chem. 1999, 111, 2716; Angew. Chem., Int. Ed. Engl. 1999, 38, 2596.
20. (c) Wit, J. B. M.; van Eijkel, G. T.; de Kanter, F. J. J.; Schakel, M.; Ehlers, A. W.; Lutz, M.; Spek, A. L.; Lammertsma, K. Angew. Chem. 1999, 111, 2716; Angew. Chem., Int. Ed. Engl. 1999, 38, 2596.
21. (a) Cowley, A. H. Acc. Chem. Res. 1997, 30, 445.
22. (b) Mathey, F. Chem. Rev. 1990, 90, 997.
23. (c) Stephan, D. W. Angew. Chem. 2000, 112, 322; Angew. Chem., Int. Ed. 2000, 39, 314.
24. (c) Stephan, D. W. Angew. Chem. 2000, 112, 322; Angew. Chem., Int. Ed. 2000, 39, 314.
25. Dillon, K. D.; Mathey, F.; Nixon, J. F. Phosphorus: The Carbon Copy; Wiley: Chichester, U.K., 1998.
26. Rosa, A.; Baerends, E. J.; van Gisbergen, S. J. A.; van Lenthe, E.; Groeneveld, J. A.; Snijders, J. G. J. Am. Chem. 1999, 121, 10356.
27. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
28. (b) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84.
29. (c) Fonseca-Guerra, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In METECC-95; Clementie, E., Corongiu, C., Eds.; Cagliari, Italy, 1995; p 305.
30. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
31. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
32. RESPONSE, extension of the ADF program for linear and nonlinear response calculations, by S. J. A. Gisbergen, J. G. Snijders, and E. J. Baerends, with contributions by J. A. Groeneveld, F. Kootstra, and V. P. Osinga.
33. van Leeuwen, R.; Baerends, E. J. Phys. Rev. A 1994, 49, 2421.
34. For a comparison of TDDFT calculations with the LB94, SVWN, BLYP, and B3LYP xc-potentials, see: Hirata, S.; Head-Gordon, M. Chem. Phys. Lett. 1999, 314, 291.
35. (a) Clary, D. C.; Henshaw, J. P. In The Theory of Chemical Reaction Dynamics; Clary D. D., Ed.; Reidel: Dordrecht, The Netherlands, 1986; pp 331-358.
36. (b) Kroes, G.-J. J. Chem. Phys. 1994, 101, 5792.
37. Park, T. J.; Light, J. C. J. Chem. Phys. 1986, 85, 5870.
38. Kosloff, D.; Kosloff, R. J. Comput. Phys. 1983, 52, 35.
39. Balint-Kurti, G. G.; Dixon, R. N.; Marston, C. C. Int. Rev. Phys. Chem. 1992, 11, 317.
40. (a) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1755.
41. (b) Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1.
42. (a) Jost, A.; Reest, B.; Yelon, W. Acta Chrystallogr. 1975, B31, 2649.
43. (b) Huttner, G.; Schelle, S. J. Organomet. Chem. 1973, 47, 383.
44. (c) Braga, D.; Grepioni, F.; Orpen, A. G. Organometallics 1993, 12, 1481.
45. (d) Beagly, B.; Schmidling, D. G. J. Mol. Struct. 1974, 22, 466.
46. Frenking, G.; Wichmann, K.; Fröhlich, N.; Grobe, J.; Golla, W.; Le Van, D.; Krebs, B.; Läge, M. Organometallics 2002, 21, 2921.
47. (a) Rosa, A.; Ehlers, A. W.; Baerends, E. J.; Snijders, J. G.; Velde, G. T. J. Chem. Phys. 1996, 100, 5690.
48. (b) Jonas, V.; Thiel, W. J. Chem. Phys. 1995, 102, 8474.
49. (c) Wüllen, C. v. J. Chem. Phys. 1996, 105, 5485.
50. (d) Li, J.; Schreckenbach, G.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 486.
51. Lewis, K. E.; Golden, D. M.; Smith, G. P. J. Am. Chem. Soc. 1984, 106, 3905.
52. For a discussion on the limitations of this theoretical model, see: http://www.scm.com/Doc/Doc2002/ADFUsersGuide.pdf.
53. 3, which is more stable than the eclipsed form albeit with only 0.1 kcal/mol. In this study we use the eclipsed form to conserve symmetry along the equatorial dissociation mode.
54. Pierloot, K.; Tsokos, E.; Vanquickenborne, L. G. J. Phys. Chem. 1996, 100, 16545.
55. (a) Beach, N. A.; Gray, H. B. J. Am. Chem. Soc. 1968, 90, 5731.
56. (b) Braterman, P. S.; Walker, A. P. Discuss. Faraday Soc. 1969, 47, 121.
57. (c) Dartiguenave, Y.; Dartiguenave, M.; Gray, H. B. Bull. Soc. Chim. Fr. 1969, 12, 4223.
58. s).
59. 5 and their importance for the dissociation processes: Rubner, O.; Engel, V.; Hachey, M. R., Daniel, C. Chem. Phys. Lett. 1999, 302, 489.
60. 1 state with 2A′.
61. Daniel, C.; Bénard. M.; Dedieu, A.; Wiest, R.; Veillard, A. J. Phys. Chem. 1984, 88, 4805.
62. This value is derived by multiplying the absorbance with the square of the transition dipole moment that is obtained from the TDDFT calculation (0.0497 au).
63. The calculated branching ratio of 99:1 reflects an estimate because the excited-state surface is less well defined for both ligands at larger distances.