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Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/37449
Title: Density functional study for the polymerization of ethylene monomer using a new nickel catalyst
Authors: Ramos, Javier; Cruz, Víctor; Martínez-Salazar, Javier; Brasse, Mikaël; Palma, Pilar; Cámpora, Juan
Keywords: Calculations
Density functional theory
Ethylene Polymerization
Nickel catalyst
Polyethylene (PE)
Issue Date: 25-Jan-2010
Publisher: John Wiley & Sons
Citation: Journal of Polymer Science Part A: Polymer Chemistry 48(5): 1160-1165 (2010)
Abstract: 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.
Description: 6 páginas, 5 figuras, 2 esquemas.
Publisher version (URL): http://dx.doi.org/10.1002/pola.23874
URI: http://hdl.handle.net/10261/37449
DOI: 10.1002/pola.23874
ISSN: 0887-624X
E-ISSN: 1099-0518
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