Copolymerization of Ethylene with Polar Monomers by Anionic Substitution. Theoretical Study Based on Acrylonitrile and the Brookhart Diimine Catalyst
Bibliographic record
Abstract
Calculations have been carried out on the complexation energy of acrylonitrile and ethylene using derivatives of the cationic N ∧ N Ni(II)−diimine Brookhart complex. For acrylonitrile (CH 2 CHCN) considerations were given to both π binding through the olefinic C C functionality and σ binding through the NC group. The diimine ring system N ∧ N = −NR‘ ‘CR 1 CR 2 NR‘ ‘ with R‘ ‘ = 2,6-C 6 H 3 ( i -Pr) 2 and R 1, R 2 = CH 3 was functionalized by substituting a carbon in the diimine ring by B - and R 1 or R 2 (or both) by anionic groups (BF 3 -, OBF 3 -, etc.). Substitutions were also carried out at the aryl rings by replacing H or i -Pr with anionic groups. The objective has been to find substitutions that would reduce or eliminate the preference for σ complexation of acrylonitrile, a prerequisite for ethylene/acrylonitrile copolymerization.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.009 | 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 teacher head, 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".