Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/37449
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Título : Density functional study for the polymerization of ethylene monomer using a new nickel catalyst
Autor : Ramos, Javier, Cruz, Víctor, Martínez-Salazar, Javier, Brasse, Mikaël, Palma Ramírez, Pilar, Cámpora, Juan
Palabras clave : Calculations
Catalyst
Density functional theory
Ethylene Polymerization
Nickel catalyst
Polyethylene (PE)
Fecha de publicación : 25-Jan-2010
Editor: John Wiley & Sons
Citación : Journal of Polymer Science Part A: Polymer Chemistry 48(5): 1160-1165 (2010)
Resumen: The present computational study was designed to study the polymerization of ethylene catalyzed by a new Ni-based PymNox organometallic compound. Recently, we have synthesized and tested the behavior of this type of catalyst in olefin polymerization. It has been experimentally observed that the unsubstituted catalyst Ni2 (aldimino PymNox catalyst) is less active than the methyl substituted Ni1 (acetaldimino PymNox catalyst) analogue. The reactivity of both catalysts was examined using density functional theory (DFT) models. Our results indicate that the methyl substituted Ni1 introduces some additional steric hindrance that probably renders a more suitable catalyst conformation for the monomer incorporation.
Descripción : 6 páginas, 5 figuras, 2 esquemas.
Versión del editor: http://dx.doi.org/10.1002/pola.23874
URI : http://hdl.handle.net/10261/37449
ISSN: 0887-624X
DOI: 10.1002/pola.23874
Appears in Collections:(IIQ) Artículos
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