Molecular and Electronic Structures of Complexes Containing 1-(2-pyridylazo)-2-phenanthrol (PAPL): Revisiting a Redox-Active Ligand
Bibliographic record
Abstract
Herein we report the molecular structures and electronic properties of neutral, homoleptic, six-coordinate complexes of the general formula M(PAPL)2, where PAPL is the monoanion of 1-(2-pyridylazo)-2-phenanthrol (M = Mn, Ni, Zn). Although, the coordination chemistry of PAPL has been investigated in a few previous reports in the 1970s and 1980s, there are, to our knowledge, no reported single crystal X-ray diffraction studies of any complexes, or any other electronic property or computational studies of complexes containing the PAPL anion until now. The electronic structures of the complexes are probed with a combination of cyclic voltammetry, UV-vis spectroscopy, and spectroelectrochemical measurements. Density functional theory calculations support the redox-active nature of the PAPL ligand. In all complexes we observe two reversible ligand-centered reduction processes, suggesting it may be possible to access the open-shell radical-anionic state of the ligand.
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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) | 0.001 | 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) | 0.004 | 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".