Conformational-dependent reaction mechanism: case of acid hydrolysis of <i>N</i>-benzoyl-9-azabicyclo[6.1.0]non-4-ene
Bibliographic record
Abstract
Quantum chemical studies of the acid hydrolysis of cis-cis-N-benzoyl-9-azabicyclo[6.1.0]non-4-ene in gas phase and sulfuric acid solution have been carried out. Conformational analysis of reactant and intermediates were done at DFT level of calculations, using different basis sets. Transition states were identified and IRC calculations were done at the same level. In the first step of the reaction, the protonation occurs preferentially on the nitrogen atom. Three products are obtained. The type of mechanism, stepwise or concerted, depends on the stable conformers and the cleaved N–C bond. The main conclusion is that the products of the reaction depend on the nature of the stable conformer of the reactant.
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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) | 0.000 | 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 | 0.000 |
| 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 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".