High Chemoselectivity of an Advanced Iron Catalyst for the Hydrogenation of Aldehydes with Isolated C═C Bond: A Computational Study
Bibliographic record
Abstract
Knölker's iron complex is a "green" catalyst that exhibits low toxicity and is abundant in nature. Density functional theory (DFT) was used to explore the highly chemoselective nature of the catalytic hydrogenation of CH2═CHCH2CHO. An outer-sphere concerted hydrogen transfer was found to be the most reasonable kinetic route for the hydrogenation of the olefin. However, the C═C hydrogenation reaction has a high free energy barrier of 28.1 kcal/mol, requiring a high temperature to overcome. By comparison, the CH═O bond concerted hydrogen-transfer reaction catalyzed using Knölker's iron catalyst has an energy barrier of only 14.0 kcal/mol. Therefore, only the CH═O of CH2═CHCH2CHO can be hydrogenated in the presence of Knölker's catalyst at room temperature, due to kinetic domination. All computational results were in good agreement with experimental results.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| 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".