The stabilization profile and a simple Coulomb model for the π-resonant electrons in conjugated oligoenes and oligoynes
Bibliographic record
Abstract
This study proposes a simplified Coulombic model for the potential energy of resonant π-electrons in oligoenes and oligoynes, termed the snapshot model. The model shows that attractive electron–nucleus interactions dominate the net potential energy, with contributions represented by n 2 (2 m + 1) where m + 1 = n. Application to hexatriyne reveals that potential energy profiles along the carbon chain mirror molecular topology. Experimental validation demonstrates strong predictive capability: the model exhibits logarithmic correlation with maximum wavelength absorption (λmax) for oligoenes ( R 2 = 0.98), enabling a priori prediction of optical properties from fundamental constants alone. Predictive power extends to thermodynamic properties, with logarithmic relationships to heat of combustion and parametrized heat of combustion for oligoynes. This cross-validation across multiple observables and molecular classes establishes the snapshot model as a robust predictive tool. The logarithmic relationships elucidate asymptotic saturation of conjugation stabilization, showing that physics-based simplified models can achieve predictive accuracy rivaling sophisticated computational methods.
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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 | 0.001 |
| 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 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".