A DFT Study of the Triplet Excited States of Iridium(III) Complexes with Terpyridine Ligands
Bibliographic record
Abstract
Density functional theory (DFT) calculations were performed to examine the triplet states of ten iridium(III) complexes and the relationship between these states and the emission spectra of the complexes. Those complexes have ligands of terpyridine derivatives. Among them, complexes (IrBr(phen)(terpy))(PF6)2 (2) and (IrBr(phen)(tterpy))(PF6)2 (3) were newly synthesized for this study and exhibited pronounced phosphorescent emission. Here, phen is 1,10-phenanthroline, terpy is 2,2':6',2''- terpyridine and tterpy is 4'-(4-tolyl)-2,2':6',2''-terpyridine. All complexes were calculated to possess either one or two low-energy triplet excited states, designated as Tb and Tc. The Tc triplet states arise typically from the one-electron excitation from HOMO of the out- of-phase 5d- overlap to the low-lying vacant orbital of the (5d-N) antibonding overlap. The Tb states of the complexes are primarily associated with metal-to-ligand charge transfer (MLCT) and π-π* transitions. The energy gaps between Tb triplet states and ground states were compared with those corresponding to peaks in the emission spectra of 2, 3 and the other eight reported complexes. A high degree of the correlation between calculated and observed energies was obtained.
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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 | 0.001 |
| 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) | 0.000 | 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".