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 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) | 0.000 | 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 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".