DFT studies on the effect of additives on stereoselectivity in the polymerization of styrene catalyzed by rare-earth metal complexes

Xin Wen; Xiaonan Xing; Wenzhen Zhang; Han Lu; Ling Zhu; Xiaowei Xu; Yanan Zhao; Dongmei Cui; Yi Luo

doi:10.1039/D3NJ02625F

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DFT studies on the effect of additives on stereoselectivity in the polymerization of styrene catalyzed by rare-earth metal complexes†

Xin Wen,

‡^a Xiaonan Xing,

‡^d Wenzhen Zhang,

^a Han Lu,

^a Ling Zhu,^a Xiaowei Xu,^c Yanan Zhao,

*^b Dongmei Cui

*^d and Yi Luo

*^ac

Author affiliations

* Corresponding authors

^a State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China
E-mail: luoyi@dlut.edu.cn

^b State Key Laboratory of Organometallic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China
E-mail: yananzhao99@sioc.ac.cn

^c PetroChina Petrochemical Research Institute, Beijing, China

^d State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
E-mail: dmcui@ciac.ac.cn

Abstract

The mechanism of stereoselective polymerization of styrene catalyzed by rare-earth metal complexes was studied using computational means. Having achieved agreement with experimental results, we found that the noncovalent interaction between the additive alloxybenzene and the polymer chain/monomer was the main factor governing stereoselectivity.

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DOI: https://doi.org/10.1039/D3NJ02625F
Article type: Paper
Submitted: 07 Jun 2023
Accepted: 11 Sep 2023
First published: 21 Sep 2023

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New J. Chem., 2023,47, 19516-19522

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DFT studies on the effect of additives on stereoselectivity in the polymerization of styrene catalyzed by rare-earth metal complexes

X. Wen, X. Xing, W. Zhang, H. Lu, L. Zhu, X. Xu, Y. Zhao, D. Cui and Y. Luo, New J. Chem., 2023, 47, 19516 DOI: 10.1039/D3NJ02625F

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New Journal of Chemistry

DFT studies on the effect of additives on stereoselectivity in the polymerization of styrene catalyzed by rare-earth metal complexes†

Abstract

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DFT studies on the effect of additives on stereoselectivity in the polymerization of styrene catalyzed by rare-earth metal complexes

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