A novel nitrogen-containing compound with D-π-A structure: theoretical and experimental study
Why this work is in the frame
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Bibliographic record
Abstract
2-(2-Hydroxy-styryl)-4,6-dimethyl-1,3,5-triazine (P1), a novel compound with D-π-A structure, possesses a variety of isomers. Density functional theory calculations were employed to explore the isomerization mechanisms of its various isomers at the 6-311+G** level. The calculated results show that the phenol configurations of compound P1 are more stable than the quinoid configurations, whether they exist as monomers, complexes, with methanol or dimers. The most stable structure of compound P1 was used to calculate the UV-vis and fluorescence spectra. To validate the calculated results, the title compound was synthesized and characterized by 1 H NMR and 13 C NMR techniques. The measured absorption and fluorescence spectra of P1 in methanol and N,N-dimethylformamide are in good agreement with the calculated ones.
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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 | 0.000 | 0.000 |
| Research integrity | 0.000 | 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 it