Improving the Singlet Oxygen Photosensitization Activity of Fluorenone-Based Materials
Bibliographic record
Abstract
The rational design of three coordination polymers based on copper(I) iodide, UDS-7 (1D-Cu 2 I 2 L7 2 ) n, UDS-8 (2D-Cu 2 I 2 L8 2 ) n, and UDS-9 (1D-Cu 2 I 2 L9 2 ) n, using new thioether fluorenones, respectively, 2,7-bis(propylthio)-9-fluorenone ( L7 ), 2,7-bis(4′-methylthiophenyl)-9-fluorenone ( L8 ), and 2,7-bis(methylthio)-9-fluorenone ( L9 ), is reported. The identity of the coordination materials is elucidated by using X-ray diffraction techniques. An in-depth photophysical analysis of L7, L8, L9, UDS-7, UDS-8, and UDS-9 enabled a rational analysis of the properties of the newly synthesized compounds, which are corroborated by density functional theory (DFT) and time-dependent DFT (TD-DFT) computations. The coordination species exhibit ligand centered 1,3 LC emissions, radically contrasting the largely expected metal halide-to-ligand charge-transfer (M/XLCT) behavior. Time-resolved spectroscopic techniques show a relationship between the ligand design and the multiplicity of the 1,3 LC emissive state. Excitation power-dependent photoluminescence analyses indicate the presence of singlet–singlet and triplet–triplet annihilation phenomena in UDS-8 and UDS-9, which is associated with efficient exciton migration within both structures. Near-infrared photoluminescence spectroscopy of the 1 Δ g → 3 ∑ g – emission at 1275 nm provides evidence of singlet oxygen ( 1 O 2 ) photosensitization at the solid–gas interface. The photosensitization phenomenon is found to be improved by the incorporation of the L7 and L9 ligands into coordination polymers using CuI ( UDS-7 and UDS-9 ), while L8, due to differing ligand design, remains silent.
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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".