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Issue 17, 2010
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A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR]+: insights into the propensity for cis-1,4 insertion

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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 beetween cis and trans configuration rely on the thermodynamics and the geometry of the precursor diene adduct.

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

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Publication details

The article was received on 18 Nov 2009, accepted on 11 Feb 2010 and first published on 05 Mar 2010


Article type: Communication
DOI: 10.1039/B924091H
Citation: Chem. Commun., 2010,46, 2965-2967
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    A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR]+: insights into the propensity for cis-1,4 insertion

    L. Perrin, F. Bonnet, M. Visseaux and L. Maron, Chem. Commun., 2010, 46, 2965
    DOI: 10.1039/B924091H

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