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Polyolefins Journal، جلد ۱۰، شماره ۱، صفحات ۳۵-۴۳
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عنوان انگلیسی Substituent effect of Cp2TiCl2 catalyst for ethylene polymerization: A DFT study
چکیده انگلیسی مقاله The substituents on cyclopentadienyl (Cp) can regulate the electronic effect and hindrance of the active center in the metallocene catalyst. This modification can greatly change the catalytic activity of the catalyst and affect some features of the polymer. In order to study the effect of alkyl substituents on Cp in the performance of a typical metallocene catalyst Cp2TiCl2 for ethylene polymerization, two types of catalyst active centers were designed, including non-bridge Cp2(R)TiCH3]+ and bridge [NCP2 (R)TiCH3]+ (R = H, Me, iPr). The effects of alkyl substituent steric hindrance were explored by density functional theory on the complex of catalyst active center with ethylene and the formation of transition state. The results showed that the increase of substituent steric hindrance was unfavorable to complex between ethylene monomer with catalyst active center. Moreover, the bigger alkyl substituent, the greater the activation energy of ethylene insertion into catalyst active center and the more difficult is ethylene polymerization. Therefore, the performance of metallocene catalysts could be regulated by the substituent on Cp.
کلیدواژه‌های انگلیسی مقاله Titanocene, Ethylene polymerization, mechanism, Hindrance effect, Density functional theory
نویسندگان مقاله Kefeng Xie |
School of Chemistry and Chemical Engineering, Lanzhou Jiaotong University, Lanzhou, 730070, China

Wei Hao |
School of Chemistry and Chemical Engineering, Lanzhou Jiaotong University, Lanzhou, 730070, China

Shengyuan Xu |
School of Chemistry and Chemical Engineering, Lanzhou Jiaotong University, Lanzhou, 730070, China

Jie Wang |
School of Chemistry and Chemical Engineering, Lanzhou Jiaotong University, Lanzhou, 730070, China

Xiong Wang |
Lanzhou Petrochemical Research Center, Petrochemical Research Institute, PetroChina, Lanzhou 730060, China

Zhengang Han |
College of Chemistry & Chemical Engineering, Northwest Normal University, Lanzhou Gansu 730070, China

نشانی اینترنتی http://poj.ippi.ac.ir/article_1919_4692f07591b060963a2ae178dc6bea2b.pdf
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