Selenium Substitution Enhances Reverse Intersystem Crossing in a Delayed Fluorescence Emitter
Bibliographic record
Abstract
Organic emitters exhibiting delayed fluorescence (DF) are promising luminescent materials for next-generation organic light-emitting diodes (OLEDs). Faster intersystem crossing rates and shorter emission lifetimes can be achieved in luminescent molecules through the incorporation of heavy atoms, which enhance spin–orbit coupling and promote intersystem crossing between singlet and triplet states. DF molecules often contain a sulfur atom, and reports of selenium-containing DF OLEDs also exist. However, the literature lacks a direct exploration of the effect of spin–orbit coupling on reverse intersystem crossing in a delayed fluorescence emitter by the substitution of selenium for sulfur. Here we show that substitution of selenium for sulfur in a modified thioxanthenone-triphenylamine analogue increases the rate of forward intersystem crossing by a factor of over 250 and the rate of reverse intersystem by a factor of 22. We attribute the increased rates to enhanced spin–orbit coupling from heavy atom substitution, and computational and electron spin resonance studies support this. This work provides an insight into future molecular design strategies for heavy-atom-containing, DF emitters.
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 | 0.000 | 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 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 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".