Investigating Vibronic Coupling Effects in Multiple-Resonance Thermally Activated Delayed Fluorescence Molecules
Bibliographic record
Abstract
Multiple resonance thermally activated delayed fluorescence (MR-TADF) materials demonstrate superior color purity compared to conventional TADF emitters based on twisted intermolecular charge transfer excited states. However, MR-TADF materials typically exhibit slow rates of reverse intersystem crossing (rISC), limiting their practical applications. Herein, we investigate the role of vibronic coupling in the rISC mechanism by introducing heavy adamantyl substituents to an MR-TADF molecule to dampen the vibrational modes required for rISC. Our investigation reveals that, while the addition of adamantyl groups does reduce vibronic coupling in a key excited-state transition, it also facilitates rISC through an alternative mechanism, ultimately leading to an unexpected increase in the overall rISC rate in the vibrationally damped molecule. These findings highlight the complex interplay among various excited-state pathways in MR-TADF emitters and indicate a potentially reduced vibrational requirement for efficient rISC compared to donor-acceptor systems.
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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) | 0.001 | 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".