High and low barriers to haptotropic shifts across polycyclic surfaces: the relevance of aromatic character during the migration process
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Bibliographic record
Abstract
Haptotropic shifts of ML n fragments, such as (C 5 H 5 )Fe, Mn(CO) 3 or Cr(CO) 3 , across polycyclic carbon frameworks generally follow a ‘non least-motion’ trajectory. In the absence of a definitive and unifying rationale for the preference of migratory pathways documented in previous experimental studies, a theoretical explanation has been sought. The potential energy surfaces (PES) for the migrations of organometallic fragments over the surfaces of syn - and anti -dibenzpentalene ( 19 and 20 , respectively) were initially surveyed at the extended Hückel level; subsequently, the migration barriers were refined by DFT calculations. The results suggest that the development of aromatic character during the migration process can play an important role in determining the activation energy barrier. The capacity of the organic substrate to retain π-electron delocalization during the rearrangement adds a new dimension to the topological picture of metal–ligand interacting orbitals first established for bicyclic systems. .
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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