Substituent effect of Cp2TiCl2 catalyst for ethylene polymerization: A DFT study

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

Xie Kefeng; Hao Wei; Xu Shengyuan; Wang Jie; WANG XIONG; Han Zhengang

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: POLYOLEFINS JOURNALS Year:2023 | Volume:10 | Issue:1 Page(s): 35-43

Download Full-Text

View:

Download:

Cites:

Information Journal Paper

Title

Substituent effect of Cp2TiCl2 catalyst for ethylene polymerization: A DFT study

Author(s)

Keywords

Titanocene

ethylene polymerization

mechanism

hindrance effect

density functional theory

Abstract

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.

Multimedia

No record.

Cites

No record.

References

No record.

Cite

APA: Copy

Xie, Kefeng, Hao, Wei, Xu, Shengyuan, Wang, Jie, WANG, XIONG, & Han, Zhengang. (2023). Substituent effect of Cp2TiCl2 catalyst for ethylene polymerization: A DFT study. POLYOLEFINS JOURNALS, 10(1), 35-43. SID. https://sid.ir/paper/1033237/en

Vancouver: Copy

Xie Kefeng, Hao Wei, Xu Shengyuan, Wang Jie, WANG XIONG, Han Zhengang. Substituent effect of Cp2TiCl2 catalyst for ethylene polymerization: A DFT study. POLYOLEFINS JOURNALS[Internet]. 2023;10(1):35-43. Available from: https://sid.ir/paper/1033237/en

IEEE: Copy

Kefeng Xie, Wei Hao, Shengyuan Xu, Jie Wang, XIONG WANG, and Zhengang Han, “Substituent effect of Cp2TiCl2 catalyst for ethylene polymerization: A DFT study,” POLYOLEFINS JOURNALS, vol. 10, no. 1, pp. 35–43, 2023, [Online]. Available: https://sid.ir/paper/1033237/en

Related Journal Papers

No record.

Related Seminar Papers

No record.

Related Plans

No record.

Recommended Workshops