A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR]+: insights into the propensity for cis-1,4insertion†
Abstract
Calculation of the free energy profile for 1,4
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* Corresponding authors
a
University of Toulouse, INSA, UPS, LPCNO, 135 avenue de Rangueil, F-31077 Toulouse, France
E-mail:
laurent.maron@irsamc.ups-tlse.fr
Fax: (+33) 5 6155 9697
Tel: (+33) 5 6155 9664
b CNRS, LPCNO UMR 5215, F-31077 Toulouse, France
c Unité de Catalyse et de Chimie du Solide, UCCS, UMR 8181 CNRS, ENSCL, bât. C7, Cité Scientifique, BP 90108, F-59652 Villeneuve d’Ascq cedex, France
Calculation of the free energy profile for 1,4
L. Perrin, F. Bonnet, M. Visseaux and L. Maron, Chem. Commun., 2010, 46, 2965 DOI: 10.1039/B924091H
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