Copolymerization of ethylene/unsaturated alcohols using nickel catalysts: effect of the ligand on the activity and comonomer incorporation |
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Authors: | Susete Fernandes Francisco Lemos Richard J Maldanis James CW Chien Maria M Marques |
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Institution: | a Centro de Química Estrutural, Instituto Superior Técnico, Av. Rovisco Pais, 1049-001 Lisboa, Portugal b Centro de Engenharia Biológica e Química, Instituto Superior Técnico, Departamento de Engenharia Química, Av. Rovisco Pais, 1049-001 Lisboa, Portugal c Departamento de Engenharia de Polímeros, Universidade do Minho, Campus Azurém, Guimarães, Portugal d Department of Chemistry, University of Massachusetts at Amherst, Amherst MA 01003, USA e Department of Polymer Science and Engineering, University of Massachusetts, Amherst MA 01003, USA f Amherst Polymer Technology, Inc., 15 Coach Lane, Amherst 01002, USA |
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Abstract: | The nickel complexes {bisN,N′-di(2-t-butylphenyl)imino]acenaphthene} dibromonickel (1-NiBr2) and {bisN,N′-di(2-phenylphenyl)imino]acenaphthene} dibromonickel (2-NiBr2) were studied in homo-, co- and terpolymerization of ethylene and propylene with polar monomers and the results compared to those previously obtained with another catalyst precursor bis(N,N′-dimesitylimino)acenaphthene] dibromonickel (3-NiBr2). In order to understand the effect of the ligand in the activity and rate of comonomer incorporation some theoretical studies, using both a semi-empirical molecular orbital method and a density-functional theory model, were performed. Good agreement was found between the computed parameters and the experimental results for the order of homo-polymerization, the differences in polymer molecular weight distribution, and, in some cases, the incorporation of functionalized copolymers in the case of copolymerization, and also on the inhibition effects caused by these copolymers. |
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Keywords: | Copolymerization Polar monomers Ni catalysts Theoretical calculations Ethylene Propylene Cyclic voltammetry |
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