Probing the Reversible Binding of Anionic Reactive Sulfur and Nitrogen Species in Imidazolium Receptors with Directional C–H Hydrogen Bonds
Bibliographic record
Abstract
H 2 S and NO are physiologically important signaling molecules with complex roles in biology and intermolecular crosstalk. Although these species are often referred to as neutral on paper, they are primarily found in anionic and/or oxidized forms in aerobic solutions as HS – or NO 2 – /NO 3 –, respectively. Despite the prominence of these anions in biology, particularly HS – and NO 2 –, few investigations have focused on the molecular recognition and reversible binding of these important species. Using a library of imidazolium receptors with C–H hydrogen bonding interactions, we investigate the influences on binding affinity through modulation of charge, multiplicity, and preorganization, while also investigating how anion volume impacts binding. These factors are probed by solution-state titration experiments and solid-state X-ray crystallographic data showing the specific molecular interactions involved in guest binding. Both solution-state NMR and solid-state X-ray crystallography support the importance and abundance of C–H···X – interactions in facilitating guest binding as well as conformational changes upon anion recognition.
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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 | 0.001 | 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".