Theoretical aspects of the spectroscopy of porphyrins and phthalocyanines
Bibliographic record
Abstract
The development of theoretical models that describe the electronic structures of the porphyrins and phthalocyanines using ZINDO and DFT techniques is rapidly approaching the point where the major spectral bands over a wide energy range, for both symmetric and non–symmetric molecules can be fully accounted for. However, although there has been much recent progress, theoretical models should always be tested accuracy by reference to the most recent electronic absorption and magnetic circular dichroism spectra available. This must be carried out by calculating absorption spectra to determine whether the major spectral features determined are accurately described. Spectroscopists need to provide fully analyzed data for this purpose as well as data recorded at low temperatures to enhance resolution. Since the porphyrin and phthalocyanine rings readily undergo oxidation and reduction, and well-characterized spectral data are available for many different redox states, new theoretical studies should also include the bands observed in the anion and cation radical species, as well as those of the neutral complex. This symposium addresses these goals by bringing together theoreticians and experimentalists to discuss their results.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".