Magnetic circular dichroism spectroscopy and TD-DFT calculations of metal phthalocyanine anion and cation radical species
Bibliographic record
Abstract
The results of INDO/s and TD-DFT calculations for neutral ZnPc (−2), unligated [ ZnPc (−1)] + and chloride anion ligated [( Cl ) ZnPc (−1)] cation radicals, the [ ZnPc (−3)] − radical anion and [ ZnPc (−4)] 2− dianion species, performed on a set of B3LYP geometry optimizations are compared with magnetic circular dichroism spectral data. The two calculation methods predict spectra that are broadly similar. The TD-DFT calculations provide a significantly closer agreement with the experimental band centers in the UV region than was previously the case with INDO/s based calculations. The assignment of several key spectral features remains problematic, however, when band polarization information derived from magnetic circular dichroism spectroscopy is taken into consideration.
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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 | 0.001 |
| 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".