Structural characterization of rare-earth chain-based metal—organic frameworks with a pyrene linker and their performance in the detoxification of a mustard gas simulant
Bibliographic record
Abstract
In this work, the pyrene-based linker 1,3,6,8-tetrakis(p-benzoic acid)pyrene (H4TBAPy) is used for the synthesis of rare-earth (RE) metal–organic frameworks (MOFs) featuring chain-based secondary building units with Y(III) and the series of fifteen lanthanoids, yielding two different MOFs. One named RE-CU-05 with Y(III) and Gd(III) to Lu(III), and the second named RE-CU-06 with La(III) to Eu(III). Synchrotron X-ray diffraction measurements were used to determine the local structure of the nine RE-CU-05 analogues through pair distribution function (PDF) analysis, while electron diffraction (ED) and Rietveld refinement were used for structure solution of the six RE-CU-06 analogues. RE-CU-05 and RE-CU-06 were studied for the selective photooxidation of the sulfur mustard simulant 2-chloroethyl ethyl sulfide to 2-chloroethyl ethyl sulfoxide, achieving over 98% conversion in 15 min (Tb-, Tm- and Yb-CU-05) or 10 min (La-CU-06), with half-lives of 3.4 min and 4.6 min for La-CU-06 and Tb-CU-05, respectively. These half-lives are competitive with those reported for other pyrene-based MOFs with much larger BET areas such as RE-CU-10 and Zr-NU-1000 under the same reaction conditions. The outstanding performance of RE-CU-05 and RE-CU-06 is attributed to the balance between chromophore density, pyrene-core spacing and orientation, surface area, and pore accessibility, which enables efficient light utilization and fast mass-transfer processes, highlighting the potential of chain-based MOFs as efficient photocatalysts.
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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".