Theoretical Study of the Stability of Tautomers and Conformers of Isatin-3-Thiosemicarbazone (IBT)
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Bibliographic record
Abstract
The isatin based thiosemicarbazones exhibit a number of biological applications. In this paper, we explore various rotamers and tautomers of the title molecule using density functional theory at the B3LYP/6-311++G** level. Investigation reveals that one tautomer dominates the gas phase, of which one of the rotamers constitutes 87% of the gas phase population. The Z configuration about the imine linkage is satisfactorily accounted for by the C=O…H hydrogen bonding that results in this planar structure. The orientation of the amine group is also explained by N-H…N hydrogen bonding. The weakening of the C=S bond by hyperconjugative interactions and extended conjugation involving the five membered ring are revealed by an NBO analysis. Comparison of computed geometrical parameters and vibrational frequencies with experimental ones shows good correlation.
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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 | 0.001 | 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 | 0.002 |
| 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