Geometry Optimizations of the Ground and Excited Triplet State Structures of the Low-Valent Metal-Metal Bonded Isocyanide and Carbonyl Di- and Trinuclear Palladium Complexes Using Density Functional Theory

Inorganic Chemistry

Volumn 35, Issue 7, 1996, Pages 2113-2118

  Provencher, Réjean ^a   Harvey, Pierre D ^a  

^a UNIVERSITÉ DE SHERBROOKE   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000872019     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic950761g     Document Type: Article

References (42)

1. (a) Lemke, F. R.; Granger, R. M.; Morgenstern, D. A.; Kubiak, C. P. J. Am. Chem. Soc. 1990, 112, 4052.
2. (b) Metcalf, P. S.; Kubiak, C. P. J. Am. Chem. Soc. 1986, 108, 4682.
3. (c) Reinking, M. K ; Kullberg, M. L.; Cutler, A. R., Kubiak, C P. J. Am. Chem. Soc. 1985, 107. 3517.
4. (d) Yamamoto, Y.; Yamazaki, H. Bull Chem. Soc. Jpn. 1985, 58, 1843.
5. (e) Perreault, D., Drouin, M.; Michel, A.; Harvey, P. D. Inorg. Chem. 1992, 31, 2740
6. (f) Harvey, P. D ; Murtaza, Z. Inorg. Chem. 1993, 32, 4721.
7. Reviews including this topic are also available: (a) Meyer, T. J., Caspar, J. V. Chem. Rev. 1985, 85, 187. (b) Harvey, P. D. J. Cluster Sci. 1993, 4, 377.
8. Reviews including this topic are also available: (a) Meyer, T. J., Caspar, J. V. Chem. Rev. 1985, 85, 187. (b) Harvey, P. D. J. Cluster Sci. 1993, 4, 377.
9. (a) Geoffroy, G. L.; Wrighton, M. S. Organometallic Photochemistry; Academic Press: New York, 1979.
10. (b) Roundhill, D. M. Photochemistry and Photophysics of Metal Complexes; Plenum Press: New York, 1994
11. Miskowski, V. M.; Smith, T. P.; Loehr, T. M.; Gray, H. B. J. Am. Chem. Soc. 1985, 107 , 7925.
12. (a) Miskowski, V M.; Rice, S F.; Gray, H. B.; Dallinger, R. F.; Milder, S. J.; Hill, M. G.; Exstrom, C. L.; Mann, K. R Inorg. Chem 1994, 33, 1799.
13. (b) Che, C.-M.; Butler, L. G.; Gray, H. B.; Crooks, R. M.; Woodruff, W. H. J. Am. Chem. Soc. 1983, 105, 5492.
14. Harvey, P. D.; Dallinger, R. F.; Woodruff, W H.; Gray, H. B. Inorg. Chem. 1989, 28, 3057.
15. (a) Harvey, P. D.; Provencher, R.; Gagnon, J.; Zhang, T.; Fortin, D.; Hierso, K.; Drouin, M., Socol, S. M. Submitted for publication.
16. (b) Harvey, P. D.; Crozet, M.; Aye, K. T. Can J. Chem. 1995, 73, 123.
17. Harvey, P. D., Provencher, R. Inorg. Chem. 1993, 32, 61.
18. Harvey, P. D.; Hubig, S. M.; Ziegler, T. Inorg. Chem. 1994, 33, 3700.
19. Baerends, E. J.; Ellis, D. E.; Ros, P Chem. Phys. 1973, 2 , 41
20. Baerends, R. J. Ph.D. Thesis, Vrije Universiteit, Amsterdam. 1975.
21. Raveneck, W. In Algorithms and Applications on Vector and Parallel Computers; Rigie, H. J. J., Dekkor. Th. J., van de Vorst, H. A., Eds., Elsevier: Amsterdam, 1987.
22. Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87.
23. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
24. (a) Snijders, G. J.; Baerends, E. J.; Vernooÿs, P. At. Nucl. Data Tables 1982, 26, 483.
25. (b) Vernooÿs, P.; Snijders, G. J.; Baerends, E. Journal of International Slater Type Basis Functions for the Whole Periodic System; International Report: Free University of Amsterdam: Amsterdam, 1981.
26. (a) Noodleman, L., Norman, J. G. J. Chem. Phys. 1979, 70, 4903.
27. (b) Noodleman, L. J. Chem. Phys. 1981, 74, 737.
28. (c) Noodleman, L.; Baerends, E. J. J. Am. Chem. Soc. 1984, 106, 2316.
29. Krijn, J.; Baerends, E. J. In Fit Function in the HFS-Method; Internal Report (in Dutch). Free University of Amsterdam: Amsterdam, 1984.
30. (a) Vosko, S. D.; Wilk, L., Nusair, M. Can. J. Phys. 1990, 58, 1200.
31. (b) Heller, E. J. Acc. Chem. Res. 1981, 14, 368.
32. Goldberg, S. Z.; Eisenberg, R. Inorg. Chem. 1976, 15, 535.
33. Cotton, F., Wilkinson, G.; Gaus, P. L. Basic Inorganic Chemistry, 3rd ed.; Wiley. New York, 1995; p 61.
34. 2) = 2.56 Å.
35. Provencher, R., Aye, K. T., Drouin, M.; Gagnon, J.; Boudreault, N.; Harvey, P. D. Inorg. Chem. 1994, 33, 3689.
36. Kirss, R. V.; Eisenberg, R. Inorg. Chem. 1989, 28, 3372.
37. 3 systems in: Perreault, D.; Drouin, M.; Michel, A.; Harvey, P. D. Inorg. Chem. 1993, 32, 1903.
38. 1 and e vibrational modes.
39. Puddephatt, R. J.; Manojlovic-Muir, L., Muir, K. W. Polyhedron 1990, 9, 2767.
40. (a) Manojlovic-Muir, L. J.; Muir, K. W J. Chem. Soc. Chem. Commun. 1982, 1155.
41. (b) Manojlovic-Muir, L.; Muir, K. W.; Grossel, M. C.; Brown, M. P.; Nelson, C. D.; Yavari, A.; Kallas, E., Moulding, R. P.; Seddon, K. R. J. Chem. Soc., Dalton Trans. 1985, 1955.
42. Harvey, P. D.; Truong, K. D.; Aye, K. T., Drouin, M.; Bandrauk, A. D. Inorg. Chem. 1994, 33, 2347