Hetero-Diels–Alder reactions involving Fe(CO)<sub>3</sub>-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids — A theoretical study
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Bibliographic record
Abstract
The hetero-Diels–Alder reactions of butadiene with Fe(CO) 3 -coordinated formylbutadiene and formyltrimethylenemethane catalyzed by Lewis acids have been theoretically studied through density functional calculations. The results obtained show that, for the reaction with (formylbutadiene)Fe(CO) 3 , the kinetically most favourable product is the one corresponding to the attack of butadiene on the s-cis conformer of the formylbutadiene fragment when the reaction is catalyzed by BF 3 , and the one corresponding to the attack on the s-trans conformer when the catalyst is TiCl 4 . On the other hand, for the reaction with (formyltrimethylenemethane)Fe(CO) 3 catalyzed by BF 3 , the product corresponding to the attack on the s-trans conformer is predicted to be favoured. These results have been interpreted through an energy decomposition analysis of the potential-energy barriers.
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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 | 0.001 |
| 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 | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
Machine scores (provisional)
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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 it