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- W2727093357 endingPage "2814" @default.
- W2727093357 startingPage "2807" @default.
- W2727093357 abstract "Available experimental data for several metallocenes indicate that the ethene/propene copolymerization ratio rc can be much more temperature dependent than would be expected if competing insertion transition states (TS) are rate limiting. Detailed exploration of the reaction paths reveals in several cases the existence of a “capture-like” transition state before the actual insertion, with free energies close to the insertion TS. Movement around these transition states does not just involve monomer and chain, but also clear distortion of the ligand skeleton to allow entry of the monomer. Taking these additional TSs into account leads to much improved agreement with experiment for a series of metallocenes and a constrained geometry catalyst system. Depending on catalyst and temperature, selectivity is determined by competing insertion/insertion, capture/insertion or capture/capture. It seems likely that this is a common situation especially for highly efficient catalysts, complicating (but not preventing) prediction of copolymerization performance. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017" @default.
- W2727093357 created "2017-07-14" @default.
- W2727093357 creator A5028287179 @default.
- W2727093357 creator A5030308907 @default.
- W2727093357 creator A5034555955 @default.
- W2727093357 creator A5043091039 @default.
- W2727093357 creator A5044071479 @default.
- W2727093357 date "2017-07-04" @default.
- W2727093357 modified "2023-10-02" @default.
- W2727093357 title "Backbone rearrangement during olefin capture as the rate limiting step in molecular olefin polymerization catalysis and its effect on comonomer affinity" @default.
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