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Density functional study for the polymerization of ethylene monomer using a new nickel catalyst

AuthorsRamos, Javier ; Cruz, Víctor L. ; Martínez-Salazar, Javier ; Brasse, Mikaël ; Palma, Pilar ; Cámpora, Juan
Density functional theory
Ethylene Polymerization
Nickel catalyst
Polyethylene (PE)
Issue Date25-Jan-2010
PublisherJohn Wiley & Sons
CitationJournal of Polymer Science Part A: Polymer Chemistry 48(5): 1160-1165 (2010)
AbstractThe 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.
Description6 páginas, 5 figuras, 2 esquemas.
Publisher version (URL)http://dx.doi.org/10.1002/pola.23874
Appears in Collections:(IIQ) Artículos
(CFMAC-IEM) Artículos
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