Reaction mechanism of the reductive elimination in the catalytic carbonylation of methanol. A density functional study

Journal of Organometallic Chemistry

Volumn 628, Issue 2, 2001, Pages 222-232

  Kinnunen, Tapani ^a   Laasonen, Kari ^a  

^a UNIVERSITY OF OULU   (Finland)

Author keywords

Catalysis; Density functional theory; Elimination; Iridium; Rhodium

Indexed keywords

EID: 0000305042     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-328X(01)00800-2     Document Type: Article

References (15)

1. Forster D. J. Am. Chem. Soc. 98:1976;846.
2. D. Forster, J. Chem. Soc. Dalton Trans. (1979) 1639.
3. Dekleva T.W., Forster D. Adv. Catal. 34:1986;81.
4. P.M. Maitlis, A. Haynes, G.J. Sunley, M.J. Howard, J. Chem. Soc. Dalton Trans.(1996) 2187.
5. H. Adams, N.A. Bailey, B.E. Mann, C.P. Manuel, C.M. Spencer, A.G. Kent, J. Chem. Soc. Dalton Trans. (1988) 489.
6. Griffin T.R., Cook D.B., Haynes A., Pearson J.M., Monti D., Morris G.E. J. Am. Chem. Soc. 118:1996;3029.
7. Cheong M., Schmid R., Ziegler T. Organometallics. 19:2000;1973.
8. Kinnunen T., Laasonen K. J. Mol. Struct. (Theochem). 540:2001;91.
9. Kinnunen T., Laasonen K. J. Mol. Struct. (Theochem). 542:2001;273.
10. Becke A.D. J. Chem. Phys. 98:1993;564.
11. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
12. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN-98 (Revision A.3), Gaussian Inc., Pittsburgh, PA, 1998.
13. Cramer C.J., Truhlar D.G. Chem. Rev. 99:1999;2161.
14. T. Ghaffar, H. Adams, P.M. Maitlis, G.J. Sunley, M.J. Baker, A. Haynes, Chem. Commun. (1998) 1023.
15. Haynes A., Mann B.E., Morris G.E., Maitlis P.M. J. Am. Chem. Soc. 115:1993;4093.