UV photoelectron spectroscopic and computational study of 7-substituted cycloheptatrienes
Bibliographic record
Abstract
The He(I) photoelectron (PE) spectra of cycloheptatriene (1), 7-methylcycloheptatriene (2), 7-methoxycycloheptatriene (3), 7-methylthiocycloheptatriene (4), and 7-diemthylaminocycloheptatriene (5) were recorded and interpreted using MO energies and ionization potentials acquired from B3PW91 calculations. Partial simulated PE spectra were in good agreement with the experimental results. The axial and equatorial conformers have distinct PE spectra as illustrated by simulation. The PE spectra of 2, 3, and 5 are representative of the equatorial conformers, while the PE spectrum of 4 was in accord with a 1:1 mixture of equatorial and axial conformational isomers based on spectral simulation. The calculated free energy differences between the equatorial and axial conformers are in the order of 2 kcal mol–1 (1 cal = 4.184 J) for compounds 2, 3, and 5, where the equatorial conformational isomer is lowest in energy. In the case of 4, the equatorial conformer was only marginally lower in energy than its axial counterpart, where the free energy difference is 0.1 kcal mol–1.Key words: 7-substituted cycloheptatrienes, He(I) photoelectron spectroscopy, B3PW91, spectral simulation.
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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 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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".