Computational Design of <i>C</i><sub>2</sub>-Symmetric Metallocene-Based Catalysts for the Synthesis of High Molecular Weight Polymers from Ethylene/Propylene Copolymerization
Bibliographic record
Abstract
Indenyl-based C 2 -symmetric metallocenes have been used extensively as catalysts for the synthesis of high molecular weight polymers from ethylene or propylene homopolymerization. However, the same catalysts afford only low molecular weight polymers in ethylene/propylene copolymerization. We have in a recent study shown [Wang et al. Organometallics 2008, 27, 2861] that the poor performance of fluorenyl-based C 1 -symmetric zirconocenes in ethylene/propylene polymerization is a result of electronic effects. In the present computational study, we demonstrate how it is possible by substitutions in the 2- and 4-positions of the indenyl ligands to design catalysts that afford high molecular weight polymers from ethylene/propylene copolymerization.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".