Theoretical Study of the Coordination of Semicarbazone and Its Methylated Derivatives
Bibliographic record
Abstract
Semicarbazone is a molecule with a group R1R2C=N-NR3-C(=O)-NR4R5.The oxygen atom has two free electron pairs; each nitrogen atom has one free electron pair. These free electron pairs are potential sites of coordination. The simplest molecule in this series is the semicarbazone which the formula is H2C=N-NH-C(=O)NH2. By replacing the oxygen atom by a sulfur atom is obtained a thiosemicarbazone. Some semicarbazones, such as nitrofurazone, and some thiosemicarbazones are known to have many properties: antiviral, antibacterial, antitrypanosomal, anticonvulsant, antitumor, anticancer. They are usually mediated by an association with copper or iron.Indeed transition metal complexes with given chemical structures are useful alternatives in the treatment of certain diseases since coordination of active ingredients deeply modifies both the physiological properties of metals and ligands in the meaning of overall improvement of these properties.The present work focuses on quantum study of the complexation of semicarbazone and its methylated derivatives. The purpose of this study is to determine the most favorable coordination site of each of these ligands. It was found that the oxygen atom appears more favorable to the coordination of semicarbazones.Complexes of these ligands with the Zn (II) were modeled. The calculations were made by the method DFT / B3LYP with the orbital basis 6-31G (d, p).
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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 | 0.001 |
| 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".