Acetylene π-Coordination, Slippage to σ-Coordination, and 1,2-Hydrogen Migration Taking Place on a Transition Metal. The Case of a Ru(II) Complex As Studied by Experiment and ab Initio Molecular Orbital Simulations

Journal of the American Chemical Society

Volumn 116, Issue 18, 1994, Pages 8105-8111

  Wakatsuki, Yasuo ^a   Koga, Nobuaki ^b   Yamazaki, Hiroshi ^c   Morokuma, Keiji ^d  

^a INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

^b NAGOYA UNIVERSITY   (Japan)

^c CHUO UNIVERSITY   (Japan)

^d EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 12044249409     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00097a017     Document Type: Article

References (58)

1. Krishnan, R.; Frisch, M. J.; Pople, J. A.; Schleyer, P. v. R. Chem. Phys. Lett. 1981, 79, 408 and references cited therein
2. Osamura, Y.; Schaefer, H. F.; Gray, S. K.; Miller, W. H. J. Am. Chem. Soc. 1981, 103, 1904.
3. Carrington, T.; Hubbard, L. M.; Schaefer, H. F.; Miller, W. H. J. Chem. Phys. 1984, 80, 4347.
4. Gallo, M. M.; Hamilton, T. P.; Schaefer, H. F. J. Am. Chem. Soc. 1990, 112, 8714.
5. Petersson, G. A.; Tensfeldt, T. G.; Montgomery, J. A., Jr. J. Am. Chem. Soc. 1992, 114, 6133.
6. Paldus, J.; Cizek, J.; Jeziorski, B. J. Chem. Phys. 1989, 90, 4356.
7. Jensen, J. H.; Morokuma. K.: Gordon. M. S. J. Chem. Phvs. 1994. 100. 1981.
8. Ervin, K. M.; Ho, J;, Lineberger, W. C. J. Chem. Phys. 1989, 91, 5974.
9. Ervin, K. M.; Gronert, S.; Barlow, S. E.; Gilles, M. K.; Harrison, A. G.; Bierbaum, V. M.; DePuy, C. H.; Lineberger, W. C.; Ellison, G. B. J. Am. Chem. Soc. 1990, 112, 5750.
10. Chen, Y.; Jonas, D. M.; Hamilton, C. E.; Green, P. G.; Kinsey, J. L.; Field, R. W. Ber. Bunsen-Ges. Phys. Chem. 1988, 92, 329.
11. Chen, Y.; Jonas, D. M.; Kinsey, J. L.; Field, R. W. J. Chem. Phys. 1989, 91, 3976.
12. Bruce, M. I. Chem. Rev. 1991, 91, 197 and references therein
13. Werner, H. Angew. Chem., Int. Ed. Engl. 1990, 29, 1077 and references therein.
14. Höhn, A.; Werner, H. J. Organomet. Chem. 1990, 382, 255.
15. Werner, H.; Rappert, T.; Wolf, J. Isr. J. Chem. 1990, 30, 377.
16. Werner, H.; Stahl, S.; Kohlmann, W. J. organomet. Chem. 1991, 409, 285.
17. Knaup, W.; Werner, H. J. Organomet. Chem. 1991, 411, 471.
18. Werner, H.; Höhn, A.; Schulz, M. J. Chem. Soc, Dalton Trans. 1991, 777.
19. Schäfer, M.; Wolf, J.; Werner, H. J. Chem. Soc., Chem. Commun. 1991, 1341.
20. Schneider, D.; Werner, H. Angew. Chem. 1991, 103, 710.
21. Werner, H.; Dirnberger, T.; Höhn, A. Chem. Ber. 1991, 124, 1957.
22. Werner, H.; Weinhand, R.; Knaup, W. Organometallics 1991, 10, 3967.
23. Werner, H.; Stark,A.; Schulz, M.; Wolf, J. Organometallics 1992, 11, 1126.
24. Rappert, T. O.; Mahr, N.; Wolf, J.; Werner, H. Organometallics 1992, 11, 4156.
25. Werner, H.; Weber, B.; Nürnberg, O.; Wolf, J. Angew. Chem., Int. Ed. Engl. 1992, 31, 1025.
26. Nakanishi, S.; Goda, K.; Uchiyama, S.; Otsuji, Y. Bull. Chem. Soc. Jpn. 1992, 65, 2560.
27. Haquette, P.; Pirio, N.; Touchard, D.; Toupet, L.; Dixneuf, P. H. J. Chem. Soc. Chem. Commun. 1993. 163.
28. Bianchini, C.; Peruzzini, M.; Zanobini, F.; Frediani, P.; Albiati, A. J. Am. Chem. Soc. 1991, 113, 5453.
29. Wakatsuki, Y.; Yamazaki, H.; Kumegawa, N.; Satoh, T.; Satoh, J. Y. J. Am. Chem. Soc. 1991, 113, 9604.
30. Nesmeyanov, A. N.; Aleksandrov, G. G.; Antonova, A. B.; Anisimov, K. N.; Kolobova, N. E.; Struchkov, Yu. T. J. Organomet. Chem. 1976, 110, C36.
31. Antonova, A. B.; Kolobova, N. E.; Petrovsky, P. V.; Lokshin, B. V.; Obezyuk, N. S. J. Organomet. Chem. 1977, 137, 55.
32. Silvestre, J.; Hoffmann, R. Helv. Chim. Acta 1985, 68, 1461.
33. Wolf, J.; Werner, H.; Serhadli, O.; Ziegler, M. L. Angew. Chem., Int. Ed. Engl. 1983, 22, 414.
34. Höhn, A.; Otto, H.; Dziallas, M.; Werner, H. J. Chem. Soc., Chem. Commun. 1987, 852.
35. Werner, H.; Alonso, F. J. G.; Otto, H.; Wolf, J. Z. Naturforsch. 1988, 43b, 722.
36. Werner, H.; Brekau, U. Z. Naturforsch. 1989, 44b, 1438.
37. Höhn, A.; Werner, H. J. Organomet. Chem. 1990, 382, 255.
38. Bianchini, C.; Peruzzini, M.; Vacca, A.; Zanobini, F. Organometallics 1991, 10, 3697.
39. Sakai, S.; Morokuma, K. J. Phys. Chem. 1987, 91, 3661.
40. Elian, M.; Hoffmann, R. Inorg. Chem. 1975, 14, 1058.
41. Daniel, C.; Koga, N.; Han, J.; Fu, X. Y.; Morokuma, K. J. Am. Chem. Soc. 1988, 110, 3773.
42. La Placa, S. J.; Ibers, J. A. Inorg. Chem. 1965, 4. 778.
43. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavaehari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fos, D. J.;Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A., GAUSSIAN92, Gaussian, Inc.: Pittsburgh, PA, 1992.
44. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
45. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82. 299.
46. Hehre, W.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
47. Binkey, J. S.; Pople, J. A.; Hehre, W.J., J. Am. Chem. Soc. 1980, 102, 939
48. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
49. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973. 28. 213.
50. Dunning, T. H. J. Chem. Phys. 1971, 55, 716.
51. Dunning, T. H.; Hay, P. J. Modern Theoretical Chemistry; Plenum: New York, 1977: Vol. 2, p 1.
52. Kitaura, K.; Sakaki, S.; Morokuma, K. Inorg. Chem. 1981, 20, 2292.
53. Koslic, N. M.; Fenske, R. F. Organometallics 1982, 1, 974
54. Wakatsuki, Y.; Koga, N.; Morokuma, K. Unpublished results.
55. Koga, N.; Morokuma, K. J. Phys. Chem. 1990, 94, 5454;
56. J. Am. Chem. Soc. 1993, 115, 6883.
57. Sakurai, T.; Kobayashi, K. Rikagaku Kenkyusho Hokoku 1979, 55, 69.
58. International Tables for X-Ray Crystallography, Kynoch: Birmingham, England, 1976; Vol. 3, p 13.