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

Lionel Perrin; Fanny Bonnet; Marc Visseaux; Laurent Maron

doi:10.1039/B924091H

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

Lionel Perrin,^a^b Fanny Bonnet,^c Marc Visseaux^c and Laurent Maron*^a^b

* 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

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.

Supplementary files

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

Request permissions
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
If you are not the author of this article and you wish to reproduce material from it in a third party non-RSC publication you must formally request permission using RightsLink. Go to our Instructions for using RightsLink page for details.

Authors contributing to RSC publications (journal articles, books or book chapters) do not need to formally request permission to reproduce material contained in this article provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:
For reproduction of material from NJC:
Reproduced from Ref. XX with permission from the Centre National de la Recherche Scientifique (CNRS) and The Royal Society of Chemistry.

For reproduction of material from PCCP:
Reproduced from Ref. XX with permission from the PCCP Owner Societies.

For reproduction of material from PPS:
Reproduced from Ref. XX with permission from the European Society for Photobiology, the European Photochemistry Association, and The Royal Society of Chemistry.

For reproduction of material from all other RSC journals and books:
Reproduced from Ref. XX with permission from The Royal Society of Chemistry.
If the material has been adapted instead of reproduced from the original RSC publication "Reproduced from" can be substituted with "Adapted from".

In all cases the Ref. XX is the XXth reference in the list of references.

If you are the author of this article you do not need to formally request permission to reproduce figures, diagrams etc. contained in this article in third party publications or in a thesis or dissertation provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:
For reproduction of material from NJC:
[Original citation] - Reproduced by permission of The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC

For reproduction of material from PCCP:
[Original citation] - Reproduced by permission of the PCCP Owner Societies

For reproduction of material from PPS:
[Original citation] - Reproduced by permission of The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC

For reproduction of material from all other RSC journals:
[Original citation] - Reproduced by permission of The Royal Society of Chemistry
If you are the author of this article you still need to obtain permission to reproduce the whole article in a third party publication with the exception of reproduction of the whole article in a thesis or dissertation.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Chemical Communications

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

Abstract

Supplementary files

Publication details

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

Search articles by author

Spotlight

Advertisements