Theoretical Study of pH Stability of Azomethine Based on Hardness Calculations
Bibliographic record
Abstract
The behavior of neutral and protonated azomethine has been investigated by means of quantum-chemical calculations of its structural and electronic properties. The most stable structural configuration has been optimized at the B3LYP/6311G (d,p) level of theory where a dihedrical angle of 24 degrees from the molecule base C-C-N-C has been obtained. The distribution of the HOMO and LUMO isosurface of both neutral and protonated azomethine molecules was also obtained and discussed. Hardness values of the species involved show that protonated azomethine is more reactive than neutral since its softness value is higher than the latter species which indicates protonated species is more susceptible to chemical transformation or self-decomposition. Furthermore, the IR spectra of the species aforementioned were successfully calculated and reproduced in order to compare both chemical systems in detail.
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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 | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".