Electronic structure of thiophenes and phtalocyanines
Bibliographic record
Abstract
The results of x-ray fluorescence measurements of thiophenes [regioregular poly (3-hexylthiophene (P3HT) and \ensuremath{\alpha},\ensuremath{\omega}-dihexylquaterthiophene (DH\ensuremath{\alpha}4T)] and phtalocyanines [copper phtalocyanine (CuPc) and copper hexadecafluorophtalocyanine $({\mathrm{F}}_{16}\mathrm{CuPc})]$ are presented. Experimental carbon, nitrogen, fluorine $K\ensuremath{\alpha}$ and sulphur, copper ${L}_{2,3}$ x-ray emission spectra are compared with ultraviolet photoemission spectroscopy spectra and deMon density-functional theory calculations of model molecules. We find that the carbon $K\ensuremath{\alpha}$ emission is almost identical for P3HT and DH\ensuremath{\alpha}4T. This indicates that the electronic structure of the \ensuremath{\pi} system is not affected by the presence of the side group. The ratio of emission intensities of the Cu ${L}_{2}$ to Cu ${L}_{3}$ intensities is found to be smaller by a factor of 2 for CuPc and ${\mathrm{F}}_{16}\mathrm{CuPc}$ than it is for pure metal. This demonstrates the strong covalency in phalocyanines.
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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) | 0.000 | 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) | 0.002 | 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".