Study of the Supramolecular Cooperativity in the Multirecognition Mechanism of Cyclodextrins/Cucurbituril/Disubstituted Diimidazolium Bromides
Bibliographic record
Abstract
N, N'-Disubstituted methylenediimidazolium bromide salts substituted with two aromatic groups present two different binding sites. In the binary complexes with cyclodextrins (CDs) or cucurbit[7]uril (CB[7]), the macrocycle is always positioned on the external aromatic residues. In the ternary complexes, CB[7] is positioned around the diimidazolium cation, where the external aromatic residue is included in the CD's cavity. The unfavored position of the CB[7] on the cationic site in the ternary complex is the result of its cooperative supramolecular interaction with the cyclodextrin. The obtained ternary complexes possess different interfacial properties, compared to those of the binary complexes. We demonstrate these hypotheses by NMR spectroscopy, ESI-HRMS spectrometry, molecular modeling simulation, and surface tension measurements.
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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".