Guest Binding Dynamics with Cucurbit[7]uril in the Presence of Cations
Why this work is in the frame
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Bibliographic record
Abstract
The binding dynamics of R-(+)-2-naphthyl-1-ethylammonium cation (NpH(+)) with cucurbit[7]uril (CB[7]) was investigated. Competitive binding with Na(+) or H(3)O(+) cations enabled the reaction to be slowed down sufficiently for the kinetics to be studied by fluorescence stopped-flow experiments. The binding of two Na(+) cations to CB[7], i.e., CB[7]·Na(+) (K(01) = 130 ± 10 M(-1)) and Na(+)·CB[7]·Na(+) (K(02) = 21 ± 2 M(-1)), was derived from the analysis of binding isotherms and the kinetic studies. NpH(+) binds only to free CB[7] ((1.06 ± 0.05) × 10(7) M(-1)), and the association rate constant of (6.3 ± 0.3) × 10(8) M(-1) s(-1) is 1 order of magnitude lower than that for a diffusion-controlled process and much higher than the association rate constant previously determined for other CB[n] systems. The high equilibrium constant for the NpH(+)@CB[7] complex is a consequence of the slow dissociation rate constant of 55 s(-1). The kinetics results showed that formation of a complex between a positively charged guest with CB[n] can occur at a rate close to the diffusion-controlled limit with no detection of a stable exclusion complex.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it