Electronic structure characterization of Fe<sup>III</sup>-protoporphyrin IX (Fe<sup>III</sup>-PPIX) and β-hematin using calculated nuclear quadrupole resonance (NQR) and Mössbauer parameters
Bibliographic record
Abstract
In this work, we performed the ab initio calculation of quadrupolar parameters of 17O and 14N atoms in FeIII-protoporphyrin IX (FeIII-PPIX) and β-hematin molecules. Furthermore, the quadrupole splitting of iron atoms in these molecules were calculated. The calculations were carried out to explore the differences between the electronic structures of FeIII-PPIX and β-hematin. The results show that the value of quadrupole splitting of iron atom, Δ(57Fe), in FeIII-PPIX is exactly three-fold of its value in β-hematin. The electric field gradient (EFG) at the site of quadrupolar nuclei were calculated to obtain quadupolar parameters (χ, η, and Δ), using B3LYP method and an all-electron representation for iron (62111111/3311111/3111), as well as the 6-31G* basis for all other atoms.Key words: nuclear quadrupole resonance (NQR), hematin, β-hematin, malaria.
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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 | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".