Platinum-catalyzed hydrosilylation of ethylene. A theoretical study on the reaction mechanism involving cis-trans isomerization of PtH(SiH3)(PH3)2

Journal of Molecular Structure: THEOCHEM

Volumn 461-462, Issue , 1999, Pages 533-546

  Sakaki, Shigeyoshi ^a   Mizoe, Nobuteru ^a   Musashi, Yasuo ^a   Sugimoto, Manabu ^a  

^a KUMAMOTO UNIVERSITY   (Japan)

Author keywords

Ab initio MO MP4; Berry's pseudo rotation; Catalytic cycle; Ethylene insertion; Hydrosilylation mechanism

Indexed keywords

ETHYLENE; PLATINUM;

ARTICLE; CATALYSIS; CHEMICAL BOND; CONFORMATION; ISOMERISM; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; REACTION ANALYSIS;

EID: 17544390271     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00432-1     Document Type: Article

References (48)

1. Speier J.L. Adv. Organomet. Chem. 17:1979;407.
2. J.F. Harrod, A.J. Chatt, in: I. Wender, P. Pino (Eds.), Organic Synthesis via Metal Carbonyls, vol. 2, John Wiley, New York, 1977, p. 673.
3. T.D. Tilley, in: S. Patai, Z. Rappoport (Eds.), The Chemistry of Organic Silicon Compounds, John Wiley, New York, 1989, p. 1415.
4. I. Ojima, in: S. Patai, Z. Rappoport (Eds.), The Chemistry of Organic Silicon Compounds, John Wiley, New York, 1989, p. 1479.
5. Chalk A.J., Harrod J.F. J. Am. Chem. Soc. 87:1965;16.
6. Schroeder M.A., Wrighton M.S. J. Organomet. Chem. 128:1977;345.
7. Reichel C.L., Wrighton M.S. Inorg. Chem. 19:1980;3858.
8. Randolph C.L., Wrighton M.S. J. Am. Chem. Soc. 108:1986;3366.
9. A. Milan, E. Towns, P.M. Maitlis, J. Chem. Soc. Chem. Commun. (1981) 673.
10. Milan A., Fernandz M.-J., Bentz P., Maitlis P.M. J. Mol. Catal. 26:1984;89.
11. Ojima I., Yatabe M., Fuchikami T. J. Organomet. Chem. 260:1984;335.
12. Sakaki S., Mizoe N., Sugimoto M. Organometallics. 17:1998;2510.
13. Sakaki S., Ogawa M., Musashi Y., Arai T. J. Am. Chem. Soc. 116:1994;7258.
14. Yamamoto K., Hayashi T., Kumada M. J. Organomet. Chem. 28:1971;C37.
15. Yamamoto K., Hayashi T., Kumada M. J. Am. Chem. Soc. 93:1971;5301.
16. M. Green, J.L. Spencer, C.A. Tsipis, J. Chem. Soc. Dalton Trans. (1977) 1519 and 1525.
17. Tsipis C.A. J. Organomet. Chem. 187:1980;427.
18. Tsipis C.A. J. Organomet. Chem. 188:1980;53.
19. Prignato A.L., Trogler W.C. J. Am. Chem. Soc. 109:1987;3586.
20. Uozumi Y., Kitayama K., Hayashi T., Yanagi K., Fukuyo E. Bull. Chem. Soc. Jpn. 68:1995;713.
21. G. Herzberg, Molecular Spectra and Molecular Structure, vol. 3, D. Von Nostrand, Princeton, NJ, 1967, p. 610.
22. A.M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foreesman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, 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.J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94, Gaussian Inc., Pittsburgh, PA, 1995.
23. Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;299.
24. Wadt W.R., Hay P.J. J. Chem. Phys. 82:1985;284.
25. S. Huzinaga, J. Andzelm, M. Klobkowski, E. Radzio-Andzelm, Y. Sakai, H. Tatewaki, Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam, 1984.
26. T.H. Dunning, P.J. Hay, in: H.F. Schaefer (Ed.), Methods of Electronic Structure Theory, Plenum, New York, 1977, p. 1.
27. Raghavachari K. J. Chem. Phys. 82:1985;4607.
28. Berry R.S. J. Chem. Phys. 32:1960;933.
29. E.L. Mutterties, J. Am. Chem. Soc. 91 (1969) 1636 and 4115.
30. J. Chatt, B.L. Shaw, J. Chem. Soc. (1959) 4020.
31. J. Chatt, C. Eaborn, S.D. Ibekwe, P.N. Kapoor, J. Chem. Soc. (1970) 1343.
32. Sakaki S., Ieki M. J. Am. Chem. Soc. 115:1993;2373.
33. Rossi A.R., Hoffmann R. Inorg. Chem. 14:1975;365.
34. Since the vibrational frequencies were not calculated here, we need to remember the possibility that SP2a would not be in a local minimum.
35. 4 (Fig. 2). This is an artificial result, since TBP2a′ was optimized with the MP2/BS-I calculation but the relative stabilities were calculated with the MP4SDQ/BS-II method. This artificial result suggests that errors of a few kcal/mol are involved in the results.
36. Foster J.P., Weinhold F. J. Am. Chem. Soc. 102:1980;7211.
37. Reed A.E., Curtiss L.A., Weinhold F. Chem. Rev. 88:1988;899.
38. Thorn D.L., Hoffmann R. J. Am. Chem. Soc. 100:1978;2079.
39. Clark H.C., Kurosawa H. Inorg. Chem. 11:1972;1275.
40. Clark H.C., Jablonski C., Halpern J., Mantovani A., Well T.A. Inorg. Chem. 12:1974;1541.
41. Clark H.C., Jablonski C.R. Inorg. Chem. 13:1974;2213.
42. Clark H.C., Wong C.S. J. Am. Chem. Soc. 96:1974;7213.
43. Clark H.C., Jablonski C.R., Wong C.S. Inorg. Chem. 14:1975;1332.
44. Ben-David Y., Portnoy M., Gozin M., Milstein D. Organometallics. 11:1992;1995.
45. Reger D.L., Garza D.G., Lebioda L. Organometallics. 11:1992;4285.
46. Koga N., Jin S.Q., Morokuma K. J. Am. Chem. Soc. 110:1988;3417.
47. Ozawa F., Hikida T., Hayashi T. J. Am. Chem. Soc. 116:1994;2844.
48. Caseri W., Pregosin P.S. J. Organomet. Chem. 356:1988;259.