Exploring photochemistry of 2‐(phenylazo)pyridine dye by using TDDFT/DFT methods
Bibliographic record
Abstract
Abstract The non‐emissive behaviour of 2‐(phenylazo)pyridine, azpy, observed in the fluorescence experiment was explained by investigating its photoisomerisation mechanism. By using the Density Functional Theory and Time‐dependent Density Functional Theory (DFT/TDDFT) methods, the two‐dimensional potential energy surfaces in the ground state, and the first and second excited states which are relevant to the trans ‐to‐ cis isomerisation were constructed. The pathways related to the inversion, rotation and their concerted motion of the phenyl and pyridyl groups around NN bond were considered. The energy profiles depend not only on the type of pathways but also on the moving group. The concerted‐inversion pathways show the possibility of S 1 / S 2 and S 0 / S 1 conical intersections. The relaxation through such intersections should increase the non‐radiative transition rate to the extent that the compound does not emit fluorescence. © 2011 Canadian Society for Chemical Engineering
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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) | 0.000 | 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 | 0.001 | 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".