Triplet Separation after the Fastest Intramolecular Singlet Fission in the Smallest Chromophore
Bibliographic record
Abstract
Singlet fission is of key importance in harvesting solar energy in solar cells, as it generates a pair of triplet excitons on the incidence of a photon. This phenomenon is not yet widely employed in the organic photovoltaics industry mostly because of the rarity of singlet fission chromophores. Pyrazino[2,3- g ]quinoxaline-1,4,6,9-tetraoxide was recently designed as the smallest intramolecular singlet fission chromophore, and it undergoes the fastest singlet fission with a 16 fs time scale. The subsequent separation of the generated triplet-pair is of likewise importance as their efficient generation. Through quantum chemistry calculations and quantum dynamics simulations, we show that the triplet-pair separates to residing on two chromophores with an ∼80% probability on each collision between a chromophore with the triplet-pair and a ground state chromophore. Avoided crossing, instead of conical intersection, is involved in the efficient exciton separation.
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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 | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.000 | 0.001 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".