Tautomeric Equilibrium Modeling: Stability and Reactivity of Benzothiazole and Derivatives
Bibliographic record
Abstract
Benzothiazoles are organic compounds with multiple biological activities. Due to their biological interests, these are synthesized on a large scale at the industrial level and used in various fields. Their release into waters causes environmental problems which leads to public health problems. Finding solution which can help for their degradation become necessary. That is the reason why a theoretical study of the reactivity of five benzothiazole derivatives has been initiated in order to understand some aspect of their biodegradation. The calculations were carried out in gaseous and aqueous phase with B3LYP functional associated with bases 6-311G(d) and 6-31+G(d). The results revealed that the thione tautomer of the MBT derivative is more stable than the thiol form. These results are in agreement with previous experimental work which showed that the thiones forms in MBT metal complexes are the most stable. Moreover, the study of the reactivity based on the computation of the global indices of reactivity reveals that the benzothiazoles BT, OBT and MBT are the most reactive. The most electrophilic is BT and the least electrophilic is MTBT. In addition, the thermodynamic parameters and the energy barriers predict a possibility of coexistence of tautomers ol and one of OBT derivative. Fukui dual descriptors have shown that the carbon C2 of BT is the most electrophilic. In substituted derivatives, it is the C6 carbon that is the most electrophilic. N3 nitrogen remains the most nucleophilic site in all the studied molecules.
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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) | 0.000 | 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".