On Ligand Binding Energies in Porphyrinic Systems
Bibliographic record
Abstract
Abstract Energy decomposition analysis is a powerful tool to study the bond properties of molecules. Here, we used a recent implementation by P. Su and H. Li (J. Chem. Phys. 131 (2009) 014102) to test the method for investigations of ligand binding to medium sized molecules (30–40 atoms). We studied the properties of the bond between porphyrins or phthalocyanines with central metals without (Mg) or with a closed d shell (Zn and Cd) to ligands binding via various row II and III atoms (nitrogen, oxygen, phosphorus and sulphur) using various methods and basis sets. Several interesting results could be deduced: In the porphyrins, ligands binding via a nitrogen atom were preferred to those binding via oxygen and sixfold coordination was readily available for magnesium as central metal atom as opposed to zinc and cadmium derivatives which also showed a weaker bond strength. In phthalocyanines, a tendency to form fivefold coordination was also seen for magnesium compounds and bonds to nitrogen and oxygen had the same strength. Ligation to row III elements created only weak bonds that were prone to fluctuations.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.001 |
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".