Elimination reactions Calculation of rate constants from equilibrium constants and distortion energies by means of no barrier theory
Bibliographic record
Abstract
No barrier theory has been applied to the E2 reactions of five alkyl bromides with ethanolic ethoxide. The model used for these reactions is that the reaction proceeds from the encounter complex of base and alkyl halide to the product encounter complex of halide ion and alkene (and alcohol), and requires five simple processes, which combine to give the concerted elimination: transfer of a proton from carbon to base; a change in geometry at the carbon which loses a proton from sp 3 to sp 2 ; breaking the C-leaving group bond; a change in geometry at the carbon which loses the leaving group from sp 3 to sp 2 ; and a change in the length of the carboncarbon bond. The free energy of activation can be calculated with an rms error of 2.58 kcal mol 1 (1 cal = 4.184 J).Key words: Elimination, no barrier theory, rate constant, equilibrium constant.
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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 | 0.001 |
| 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) | 0.002 | 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".