Single and Double Ionization of Corannulene and Coronene
Bibliographic record
Abstract
Electron-transfer processes that involve single and doubly charged cations of corannulene (C20H10) and coronene (C24H12) are examined by three different mass-spectrometric techniques. Photoionization studies give first-ionization energies of IE(C20H10)=7.83±0.02 eV and IE(C24H12)=7.21 ±0.02 eV. Photoionizations of the neutrals to the doubly charged cations occur at thresholds of 20.1±0.2 eV and 18.5±0.2 eV for corannulene and coronene, respectively. Energy-resolved charge-stripping mass spectrometry yields kinetic energy deficits of Qmin(C20H=13.8±0.3 eV and Qmin(C24H=12.8±0.3 eV for the transitions from the mono- to the corresponding dications in keV collisions. Reactivity studies of the C20H and C24H dications in a selected-ion flow-tube mass spectrometer are used to determine the onsets for the occurrence of single-electron transfer from several neutral reagents to the dications, affording two different monocationic products. With decreasing IEs of the neutral reagents, electron transfer to doubly charged corannulene is first observed with hexafluorobenzene (IE=9.91 eV), while neutrals with lower IEs are required in the case of the coronene dication, e.g., NO2 (IE=9.75 eV). Density-functional theory is used to support the interpretation of the experimental data. The best estimates of the ionization energies evaluated are IE(C20H10)=7.83±0.02 eV and IE(C24H12)=7.21 ±0.02 eV for the neutral molecules, and IE(C20H)=12.3±0.2 eV and IE(C24H)=11.3±0.2 eV for the monocations.
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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 | 0.000 | 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 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".