A Porphyrin-Based Metal–Organic Framework as a Photosensitizer for Singlet Oxygen Generation and Photocatalytic Water Treatment
Bibliographic record
Abstract
A porphyrin-based metal–organic framework, 3D-[Zn 2 (TPyP)(NO 2 ) 2 ] n, (ZnTPyP = 5,10,15,20-tetrapyridylporphyrinzinc(II), node = Zn(NO 2 ) 2 ) UDS-2, which exhibits distinct photophysical properties and efficient singlet oxygen photosensitization, has been synthesized and characterized via single-crystal X-ray diffraction. This MOF features an interpenetrated 3D-structure with two different zinc coordination environments, Zn1 (square pyramidal; porphyrin) and Zn2 (quasi-octahedral; Zn(NO 2 ) 2 ). Computational analysis reveals an uncommon electronic structure in UDS-2 among porphyrin-based frameworks, where the O atoms of Zn(NO 2 ) 2 dominate the HOMO contribution leading to a low-energy charge transfer, CT, transition of quasi-nil oscillator strength leading to an optically silent CT state. Conversely, the other frontier MOs are those from the Gouterman model for the porphyrin as expected. UDS-2 demonstrates superior singlet oxygen photosensitization compared to other common porphyrin-based CPs and MOFs such as the 3D-[ZnTPyP] n framework, PCN-222, and PCN-224. Furthermore, its structural model enables efficient singlet–singlet energy transfer (surface x → core) and exciton migration, which improves singlet oxygen photosensitization. The photocatalytic efficiency of UDS-2 is demonstrated through the degradation of Rhodamine 6G dye and several antibiotics (trimethoprim, ciprofloxacin, ofloxacin, and amoxicillin) in water, where UDS-2 achieves a significant pollutant removal efficiency under visible light at environmentally relevant concentrations (100 ppb). These properties establish UDS-2 as an efficient photosensitizer, generating singlet oxygen in both the solid and aqueous phases.
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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) | 0.001 | 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 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".