Tailoring the Photoluminescence Properties of Ionic Iridium Complexes
Bibliographic record
Abstract
Density functional theory/time-dependent density functional theory (DFT/TD-DFT) calculations were performed to investigate the structural, electronic, and optical properties of ionic Ir complexes with several different substituents on the cyclometalated ligand. Geometric parameters, highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap, and Mulliken charge on different parts of the molecule were obtained and correlated to the calculated emission and absorption energies. We also discuss the influence of the position of fluoro-substituent on the spectroscopic properties of Ir complexes. As a major trend, the investigated complexes exhibit band shifts that correlate with the electron-withdrawing nature of the ligand substituent. Our results also show that the lowest emission wavelength is observed at ortho position with respect to the coordinating carbon. The different variations observed are discussed in terms of emissive states and, more especially, in terms of the mixture of ligand-ligand charge-transfer (LLCT) and metal-ligand charge-transfer (MLCT) states.
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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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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".