A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials
Bibliographic record
Abstract
Conceptual DFT aims at describing the properties of molecules in interactions by using chemical reactivity descriptors. Herein, the redox behaviour of a given species, as quantified by the redox potential, is linked to DFT-based descriptors. We made use of a hierarchical decomposition of the corresponding half-reactions into one-electron reduction, protonation, dissociation and water-forming or dissociation reactions. Most of these reactions can be readily described through reactivity descriptors, such as the electrophilicity, nucleofugality and electrofugality, as defined in conceptual DFT. The final expression linking the corresponding free energy changes to the redox potential seems to give correct predictions for the redox potentials of bromo, chloro and nitro oxo acids in the gas phase, as in a polarised continuum model.
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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 | 0.002 | 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".