On validity and limits of deducing the degree of charge transfer from shifts of cyano vibrations
Bibliographic record
Abstract
Abstract Understanding the p-doping of organic semiconductors often relies on spectroscopic fingerprints of cyano vibrations, which strongly depend on the charge state of the dopant molecule following intermolecular charge transfer. Interpreting these vibrations can be difficult as a number of other factors can impact them. Here, we formalize the assumptions behind the determination of molecular charge from cyano vibrations and we use computational modeling to demonstrate key obfuscating factors in this process. We notably demonstrate that cyano vibrations do not necessarily shift linearly with the molecular charge and investigate which molecular parameters can explain that. Finally, we provide guidelines for the study of charge transfers involving new molecular dopants based on their cyano vibrations.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.021 | 0.100 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.001 |
| Science and technology studies | 0.001 | 0.007 |
| Scholarly communication | 0.003 | 0.006 |
| Open science | 0.003 | 0.003 |
| Research integrity | 0.002 | 0.003 |
| Insufficient payload (model declined to judge) | 0.001 | 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 source (direct Gemma or distilled Codex), 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".