Vibrational studies, quantum chemical calculations, and molecular modelling of ferrous fumarate
Bibliographic record
Abstract
Ferrous fumarate, an excellent pharmaceutical drug, was investigated theoretically, which was found to be in accordance with experimental results. FT-Raman and FT-IR spectra were recorded and effectively correlated with computed vibrational studies. DFT/B3PW91 method using 6–311G basis set was employed to determine the optimized structure of ferrous fumarate. Consecutive vibrational modes have been assigned and the calculated structural parameters were compatible with the experimental results. Ionization energy was found to be very low (0.263 eV), thereby the hardness analysis confirms the ferrous fumarate is soft (13.872 eV). Frontier molecular orbital theory confirms the low stability of the molecule. Molecular electrostatic potential map (MEP) shows the nucleophilic and electrophilic sites, which favour the possible reactive sites for future ligand attachments. Molecular docking studies of ferrous fumarate against harmful fungal pathogens and hemoglobin variants aids in the detection of effective binding modes of receptor–ligand complex, which lead towards novel drug discovery.
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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".