Conformations and Threshold Rotational Mechanisms of C<sub>5</sub>Ar<sub>5</sub> and C<sub>5</sub>Ar<sub>4</sub>X Molecular Propellers: A Structure Correlation and Computational Study
Bibliographic record
Abstract
Crystallographically independent structures possessing persubstituted cyclopentadiene and -dienyl moieties were retrieved from the Cambridge Structural Database, and the torsional angles of selected diaryl frames presented in the form of conformational plots. Semiempirical calculations of the corresponding potential energy surfaces reproduced the conformational trends observed in the solid state. By the structure correlation principle, the internal oscillations of nearest (1,2-) and next-nearest (1,3-) aryl rings in all pseudopropeller subunits were found to be only partially correlated. These solid-state data sets, in combination with energetic predictions of the molecules C(5)Ph(5)(-) (1), C(5)Ph(4)H(-) (2), C(4)Ph(4)C=O (3), and C(4)Ph(4)CH(2) (4) reveal that a delayed n-ring-flip (where n = 4 and 5 in C(n)()Ar(n)()(-)(m)()X(m)()), which is otherwise unobservable via NMR spectroscopic methods, is the threshold rotational mechanism.
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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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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 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".