Carbonyl-Amplified Catalyst Performance: Balancing Stability against Activity for Five-Coordinate Ruthenium Hydride and Hydridocarbonyl Catalysts
Bibliographic record
Abstract
The activity of RuHCl(H 2 )(PCy 3 )(L) 2a/b and RuHCl(CO)(PCy 3 )(L) 3a/b ( a: L = PCy 3; b: L = IMes; IMes = 1,3-dimesitylimidazol-2-ylidene) was assessed in hydrogenation of a range of molecular and polymeric olefins and in hydrogenation and isomerization of allylbenzene. Elevated temperatures and/or high H 2 pressures are required for efficient hydrogenation. Under these conditions, 3a/b outperform their dihydrogen analogues in both total productivity and turnover frequencies, despite theoretical and experimental evidence that the π-acid CO ligand should be deactivating. A thermolysis study reveals that the CO complexes are much less susceptible to deactivation under conditions relevant to catalysis (also, the IMes derivative 2b is shorter-lived than 2a ). We attribute the superior performance of 3a/b to their greater stability, which maintains higher concentrations of active catalyst than that possible for their H 2 analogues over the time scale of hydrogenation.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".