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Royal Society of Chemistry, Chemical Communications, 17(46), p. 2965

DOI: 10.1039/b924091h

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A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR]+: Insights into the propensity for cis-1,4 insertion

Journal article published in 2010 by Lionel Perrin ORCID, Fanny Bonnet, Marc Visseaux, Laurent Maron
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Calculation of the free energy profile for 1,4 butadiene polymerisation catalyzed by [Cp*ScR](+) highlights the kinetic preference for cis-1,4 over trans-1,4 insertions. The main differences between cis and trans configuration rely on the thermodynamics and the geometry of the precursor diene adduct.