Structure investigation, density functional theory, and biostudy of synthesized dihydrazone incorporating isatin moiety and its homo‐bimetallic complexes
Bibliographic record
Abstract
Abstract Seven homo‐bimetallic complexes derived from 3‐(‐(1,5‐dimethyl‐3‐oxo‐2‐phenyl‐2,3‐dihydro‐1H‐pyrazol‐4‐yl)methylene)hydrazono)indolin‐2‐one with Fe3+, Co2+, Cu2+, and UO22+have been prepared and structurally investigated using elemental and thermo‐gravimetric analyses and spectral, magnetic, and molar conductivity measurements. This structural investigation leads us to conclude that the bis‐hydrazone has behaved as neutral tetradentate chelator chelated to the Fe3+, Co2+, Cu2+, and UO22+ions via the carbonyl and azomethine groups adopting distorted octahedral structure for Fe3+, Co2+, and Cu2+complexes (2–5), whereas the Cu2+complexes (6–7) have square planar structures. The structural characterization of bis‐hydrazone and its chelated compounds has been supported by density functional theory calculations. The optimized geometry, global reactivity descriptors, and lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) of the molecules have been calculated in accordance with the density functional theory (DFT)‐Beckee3eLeeeYangeParr (B3LYP) technique and 6e311G(d,p) basis set. The molecular electrostatic potential image was also drawn by the DFT‐B3LYP technique and 6e311G(d,p) basis set to envision the charge distribution and chemical reactivity on the molecules. The bioeffect of bis‐hydrazone and its chelated compounds was assessed against bacterial strainsBacillus subtilis,Escherichia coli, as well as fungal strainsCanadian albicansandAspergillus niger. The observed data imply encouraging bioeffect of some of these complexes in comparing with the free bis‐hydrazone or amphotericin B (AmB) against all fungalC. albicansandA. niger.
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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 | 0.001 | 0.000 |
| Research integrity | 0.001 | 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".