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Origin of stereoselectivity and multidimensional quantitative analysis of ligand effects on yttrium-catalysed polymerization of 2-vinylpyridine

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Abstract

Through a combination of density functional theory (DFT) calculations and multivariate regression analysis, the origin of the stereoselectivity of yttrium-catalysed polymerization of 2-vinylpyridine (2VP) has been investigated. Having achieved an agreement between theory and experiment, it is found that the stereoselectivity is mainly affected by the steric effects of ancillary ligand 2-methoxyethylamino-bis(phenolate) and varies with the relative steric hindrance of the two ortho-substituents near the metal center, shedding new light on rational design of stereoselective polymerization catalysts.

Graphical abstract: Origin of stereoselectivity and multidimensional quantitative analysis of ligand effects on yttrium-catalysed polymerization of 2-vinylpyridine

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The article was received on 20 Aug 2019, accepted on 12 Sep 2019 and first published on 13 Sep 2019


Article type: Paper
DOI: 10.1039/C9CY01670H
Catal. Sci. Technol., 2019, Advance Article

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    Origin of stereoselectivity and multidimensional quantitative analysis of ligand effects on yttrium-catalysed polymerization of 2-vinylpyridine

    Y. Zhao, H. Lu, G. Luo, X. Kang, Z. Hou and Y. Luo, Catal. Sci. Technol., 2019, Advance Article , DOI: 10.1039/C9CY01670H

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