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Possible reaction mechanisms of olefin polymerization catalyzed by surface supported Cr(IV) species have been investigated by first principles density functional theory (DFT). Pathways starting from neutral alkylidene or bisalkyl complexes were found to suffer from high ethylene insertion barriers, whereas a cationic system formed by protonation of the alkylidene show a low barrier for chain propagation.
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Schmid et al. (2000) studied this question.
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