Are Solvent and Dispersion Effects Crucial in Olefin Polymerization DFT Calculations? Some Insights from Propylene Coordination and Insertion Reactions with Group 3 and 4 Metallocenes-Reference-Cited by-同舟云学术

Are Solvent and Dispersion Effects Crucial in Olefin Polymerization DFT Calculations? Some Insights from Propylene Coordination and Insertion Reactions with Group 3 and 4 Metallocenes

Published:2014-12-16 Issue:1 Volume:5 Page:416-425
ISSN:2155-5435
Container-title:ACS Catalysis
language:en
Short-container-title:ACS Catal.

Author:

Castro Ludovic¹,Kirillov Evgueni²,Miserque Olivier³,Welle Alexandre³,Haspeslagh Luc⁴,Carpentier Jean-François²,Maron Laurent¹

Affiliation:

1. LPCNO, UMR 5215, Université de Toulouse, INSA, UPS and CNRS, 135 avenue de Rangueil, F-31077 Toulouse, France

2. Organometallics, Materials and Catalysis laboratories, UMR 6226 Institut des Sciences Chimiques de Rennes, CNRS-Université de Rennes 1, F-35042 Rennes, France

3. Total Petrochemicals Research, Zone Industrielle C, B-7181 Feluy, Belgium

4. Total S.A., Direction scientifique, 24 Cours Michelet, F-92069 Paris La Défense Cedex, France

Funder

Total S.A.

Publisher

American Chemical Society (ACS)

Subject

Catalysis,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/cs5016436

Reference51 articles.

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2. Discovery of Methylaluminoxane as Cocatalyst for Olefin Polymerization

3. cFink, G.; Brintzinger, H. H.InMetal-Catalysis in Industrial Organic Processes;Chiusoli, G. P.; Maitlis, P. M., Eds.Royal Society of Chemistry:Colchester, 2006; pp218–254.

4. Fluorenyl complexes of zirconium and hafnium as catalysts for olefin polymerization

5. From the lab bench to the plant: how to commercialize a metallocene catalyst?

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