Comparative Theoretical Study on Homopolymerization of α-Olefins by Bis(cyclopentadienyl) Zirconocene and Hafnocene: Elemental Propagation and Termination Reactions between Monomers and Metals

Autor:	Esa Kokko, John Severn, Tapani A. Pakkanen, Mikko Linnolahti, Anniina Laine, Anneli Pakkanen
Rok vydání:	2010
Předmět:	Quantum chemical Organic Chemistry Photochemistry Inorganic Chemistry Propene Metal chemistry.chemical_compound Monomer chemistry Polymerization Cyclopentadienyl complex visual_art Polymer chemistry visual_art.visual_art_medium Physical and Theoretical Chemistry
Zdroj:	Organometallics. 29:1541-1550
ISSN:	1520-6041 0276-7333
DOI:	10.1021/om900843h
Popis:	A comparative quantum chemical study has been performed to shed light on the fundamental differences between hafnocenes and zirconocenes concerning reactions between the metals and α-olefin monomers, namely, ethene, propene, 1-butene, and 1-hexene. Analogous species along the α-olefin polymerization pathways were studied for bis(cyclopentadienyl) zirconocene and hafnocene, taking into account the structural variations of the first two monomer insertion steps and of the competitive chain-termination reactions. The results were analyzed as a function of both the metal and the monomer, the metal showing more distinct differences. The most notable difference in the reactions of the zirconocene and hafnocene can be seen in β-hydrogen transfer to metal, activation energies for which are significantly higher for the hafnocene.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d7c8d416cd0454710d87c89bf11b082d https://doi.org/10.1021/om900843h Zobrazit plný text záznamu