An ab initio MO study on ethylene and propylene insertion into the Ti-CH{sub 3} bond in CH{sub 3}TiCl{sub 2}{sup +} as a model of homogeneous olefin polymerization
Journal Article
·
· Journal of the American Chemical Society
- Inst. of Molecular Science, Okazaki (Japan)
Ab initio MO calculations were used to model the mechanism of ethylene and propylene insertion into CH{sub 3}TiCl{sub 2}{sup +}. Structures along the reaction coordinate were optimized according to the RHF/3-21G (Ti:MIDI4) method. These structures are reported and related to the reaction mechanism. 50 refs., 12 figs., 7 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 450833
- Journal Information:
- Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 7 Vol. 114; ISSN JACSAT; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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