The excited‐state geometry of 1‐hydroxy‐2‐ acetonaphthone: a resonance Raman and quantum chemical study
Bibliographic record
Abstract
Abstract 1‐Hydroxy‐2‐acetonaphthone (HAN), an intramolecular proton transfer system, was investigated in the present study by means of quantum chemical calculations and resonance Raman spectroscopy. To determine the Franck–Condon parameters, a time‐dependent approach for the analysis of the resonance Raman spectra was applied. About 18 vibrational modes were found to be involved in the initial dynamics of HAN upon photo excitation. Moreover, the excited‐state geometry of HAN was optimized at the CASSCF level of theory and the displacement parameters were determined. A very good agreement between the theoretical and experimentally derived parameters was obtained. The vibrations with the highest displacements correspond to stretching and in‐plane deformation modes of the naphthalene ring and the conjugated carbonyl group, while the OH stretching mode exhibits no observable enhancement. Hence, a general molecular rearrangement takes place upon photo excitation, where the intramolecular oxygen–oxygen distance reduces corresponding to a redistribution of the electron density. Copyright © 2006 John Wiley & Sons, Ltd.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 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 | 0.001 |
| 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".