Studies on tautomerism in the triazoline dione
Bibliographic record
Abstract
The chemical properties of the triazoline dione have been extensively studied. The relative stability of three tautomers in the gas phase and solution (using PCM model) are evaluated using HF and DFT methods and compared with MP2 level using different basis sets. The results of the calculations indicate that 4H-1,2,4-triazole-3,5-dione (K form) is more stable in the gas phase than in solution. In addition, the transition states of proton transfer reaction is calculated. The vibrational frequencies and corresponding normal mode assignments of 4H-1,2,4-triazole-3,5-dione and 5-hydroxy-3H-1,2,4-triazol-3-one (E1 form) are also theoretically examined. In addition, the variation of dipole moments and charges on atoms with change of solvent is studied. Specific solvent effects with addition of one molecule of water near the electrophilic centers of three tautomers and the transition state of proton transfer assisted by a water molecule was investigated. Aggregation with water molecules does not change the order of stability of isomers, but proton transfer reaction assisted by a water molecule needs less energy than the intramolecular process.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.000 |
| 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 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".