A combined ab initio MO-MM study on isotacticity control in propylene polymerization with silylene-bridged group 4 metallocenes. C2 symmetrical and asymmetrical catalysts

Organometallics

Volumn 15, Issue 2, 1996, Pages 766-777

  Yoshida, Tohru ^a,b,c   Koga, Nobuaki ^a,c   Morokuma, Keiji ^a,d  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b TOSOH CORPORATION   (Japan)

^c NAGOYA UNIVERSITY   (Japan)

^d EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 1842350548     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om9504009     Document Type: Article

References (70)

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41. All the calculations were carried out with the following programs: GAUSSIAN 90 (Frisch, M. J.; Head-Gordon, M.; Trucks, G. W.; Foresman, J. B.; Schlegel, H. B.; Raghavachari, K.; Robb, M. A.; Binkley, J. S.; Gonzales, C.; DeFrees, J. S.; Fox, J. S.; Whiteside, R. A.; Seeger, R.; Melius, C. F.; Baker, J.; Martin, R. L.; Kahn, L. R.; Stewart, J. J. P.; Topiol, S.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 1990) and GAUSSIAN 92 (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.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian, Inc., Pittsburgh PA, 1992).
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48. Me-H length of the propylene is 1.085 Å.
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58. + we analyzed the origin of regioselectivity in propylene insertion, showing that the electrostatic attraction favors the primary insertion in addition to the larger steric repulsion in the secondary insertion: Kawamura-Kuribayashi, H.; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1992, 114, 2359.
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60. 2 symmetry for the primary-B has higher steric energy than the global minimum by 3.6 kcal/mol.
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62. Some additional experimental results of ansa-zirconocenes are found in the following references: (a) For Zr1, Zr2, Zr1a, Zr1e, Zr1h, Zr1j, and Zr1k, see refs 1c, 4c, 4d, and 4e.
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