Proton transfer in acetylacetone and its α-halo derivatives
Bibliographic record
Abstract
A two-dimensional potential energy surface was utilized to treat the proton transfer in acetylacetone (AA) and its α-halo derivatives: α-fluoro-(FAA), α-chloro-(ClAA), and α-bromo-acetylacetone (BrAA). This potential energy function, which couples O-H stretching and in-plane bending vibrations, was acquired through ab initio calculations for a fixed skeleton geometry. The resulting potential energy surfaces were then used to calculate the proton tunneling frequencies and proton transfer barrier heights. The barrier heights (the energy difference between the saddle point and the minima) calculated at the MP2/6-31G(2d,p) level of theory for proton transfers in AA, FAA, ClAA, and BrAA are 7.2, 9.4, 6.3, and 5.9 kcal mol(-1), respectively. The theoretically predicted proton transfer barrier heights exhibit excellent linear correlations with geometrical, electronic structural, and topological parameters evaluated by the atoms-in-molecule (AIM) and natural bond orbital (NBO) analyses.
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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) | 0.000 | 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 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".