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Exploring the activation of olefin polymerisation catalysts with density functional theory
Author(s) -
Vanka Kumar,
Chan Mary S.W.,
Pye Cory C.,
Ziegler Tom
Publication year - 2001
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/1521-3900(200108)173:1<163::aid-masy163>3.0.co;2-u
Subject(s) - catalysis , olefin fiber , density functional theory , polymerization , chemistry , competition (biology) , chemical engineering , organic chemistry , computational chemistry , polymer , biology , ecology , engineering
Density Functional Theory has been used to study the activation of different olefin polymerisation catalysts by different activators. The results show that biscyclopentadienyl catalyst systems would act as the best catalysts and the activators of the type [CPh 3 + ][A − ] would be the best at activating such systems. The competition between different species present in solution for the vacant active site in the catalyst was studied for the [(1,2Me 2 Cp) 2 ZrMe + ][B(C 6 F 5 ) 3 CH 3 − ] system and the pre‐catalyst and AlMe 3 were found to be the compounds most likely to form dormant products in solution.