A density functional theory study on the rearrangements of the 6-tricyclo[3.2.1.02,4]octyl cation and its isomers: a walk on the C8H11+ potential energy surface and a peek at molecular structures with AIM
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Bibliographic record
Abstract
To fully rationalize the solvolytic results of five brosylates (exo,exo-, exo,endo-, and endo,exo-6tricyclo[3.2.1.0 2,4 ]octyl brosylates 1-OBs, 2-OBs, and 3-OBs, nortricyclyl-3-carbinyl brosylate (4-OBs), and 4-tricyclo[3.2.1.0 2,7 ]octyl brosylate (5-OBs)) we carried out a DFT (Becke3PW91/6-311G(d,p)) computational study on the C8 H11 + potential energy surface. Four key intermediate cations 9, 11, and 13 and their rearrangements are sufficient to account for the experimental results. It is not necessary to envoke so-called memory effects. A peek at the molecular structures of the cations with AIM (Atoms in Molecules) indicates that none of the intermediate cations have penta-coordinate carbons, so they are classical species.
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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 | 0.000 |
| 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) | 0.000 | 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 it