The mechanism of Ziegler-Natta polymerization of 4-methyl-1,3-pentadiene: a theoretical study of the coordination step
β Scribed by Roberto Improta; Carmine Garzillo; Andrea Peluso
- Book ID
- 114142781
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 567 KB
- Volume
- 426
- Category
- Article
- ISSN
- 0166-1280
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## Abstract The thermodynamics of the reaction of an ethylene molecule with the Cp~2~TiCH~3~Cl/Al(CH~3~)~2~Cl system (Cp = Ξ·~5~βC~5~H~5~), as a model for olefin polymerization with homogeneous ZieglerβNatta catalysts, was investigated via quantum mechanical DFT calculations. The comparison of the c
The mechamsm of the electrocychzanon of 1,4-pentadlen-3-one, known as the Nazarov cychzation, was studed usmg senuempmcal and ab ZRZZO methods at the AM1, RHF/3-21G, RHF/6-31G\*, and MP3/6-31G\*\*//RHF/3-21G or RHF/6-31G\* levels At the hghest level of theory, the cychzatlon of the protonated ketone