Activation energy and transition state determination of the olefin insertion process of metallocene catalysts using a semiempirical molecular orbital calculation

Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

Volumn 28, Issue 1, 2002, Pages 25-31

  Young, Mu Jen ^a,b   Ma, Chen Chi M ^a   Ting, Ching ^b  

^a NATIONAL TSING HUA UNIVERSITY   (Taiwan)

^b INDUSTRIAL TECHNOLOGY RESEARCH INSTITUTE   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ALKENE; ETHYLENE; METALLOCENE; METALLOPROTEIN; TRANSITION ELEMENT; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CATALYST; DENSITY FUNCTIONAL THEORY; DIAGNOSTIC ACCURACY; GEOMETRY; MOLECULAR DYNAMICS; MOLECULAR ORBITAL CALCULATION; RELIABILITY; SPECTROSCOPY; VALIDATION PROCESS; VIBRATION;

EID: 1842425348     PISSN: 10703284     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1013759603465     Document Type: Article

References (22)

1. Transition Metals and Organometallics as Catalysts for Olefin Polymerization, Kaminsky, W. and Sinn, H., Eds., Berlin: Springer-Verlag, 1980.
2. Cossee, P., J. Catal., 1964, vol. 3, p. 80.
3. Kawamura-Kuribayashi, H., Koga, N., and Morouma, K., J. Am. Chem. Soc., 1992, vol. 114, p. 2359.
4. Castonuay, L.A. and Rappe, A.K., J. Am. Chem. Soc., 1992, vol. 114, p. 5832.
5. Kawamura-Kuribayashi, H., Koga, N., and Morouma, K., J. Am. Chem. Soc., 1992, vol. 114, p. 8687.
6. Woo, T.K., Fan, L., and Ziegler, T., Organometallics, 1994, vol. 13, p. 2252.
7. Weiss, H., Ehrig, M., and Ahlrichs, R., J. Am. Chem. Soc., 1994, vol. 116, p. 4919.
8. Fusco, R. and Longo, L., Macromol. Symp., 1995, vol. 89, p. 197.
9. Yoshida, T., Koga, N., and Morokuma, K., Organometallics, 1995, vol. 14, p. 746.
10. Fan, L., Harrison, D., Woo, T.K., and Ziegler, T., Organometallics, 1995, vol. 14, p. 2018.
11. Jenson, V.R., Barve, K.J., and Ystenes, M., J. Am. Chem. Soc., 1995, vol. 117, p. 4109.
12. Guerra, G., Corradini, P., Cavallo, L., and Vacatello, M., Macromol. Symp., 1995, vol. 89, p. 307.
13. Hyla-Kryspin, I., Niu, S., and Geliter, R., Organometallics, 1995, vol. 14, p. 964.
14. Cavallo, L., Corradini, P., Guerra, G., and Resconi, L., Organometallics, 1996, vol. 15, p. 2254.
15. Corradini, L. and Guerra, G., Macromolecules, 1996, vol. 29, p. 2729.
16. Fusco, R., Longo, L., Proto, A., Masi, F., and Garbassi, F., Macromol. Rapid. Commun., 1998, vol. 19, no. 6, p. 257.
17. Ahjopalo, L., Lofgren, B., Hakala, K., and Pietila, L.O., Eur. Polym. J., 1999, vol. 35, no. 8, p. 1519.
18. Lanza, G. and Fragala, I.L., Topic Catalysis, 1999, vol. 7, p. 45.
19. Munozescalona, A., Ramos, J., Cruz, V., and Martinezsalazar, J., J. Polym. Sci., Part A: Polym. Chem., 2000, vol. 38, no. 3, p. 571.
20. Talarico, G., Budzelaar, P.H.M., and Gal, A.W., J. Comput. Chem., 2000, vol. 21, no. 5, p. 398.
21. Levine, I.N., Quantum Chemistry, 4th ed., Prentice Hall, 1991.
22. Hehre, W.J., Practical Strategies for Electronic Structure Calculations, Wavefunctions Inc., 1995.