Complexations of the hydrophilic and hydrophobic moieties of benzethonium chloride by cucurbit[7]uril in aqueous solution
Bibliographic record
Abstract
The sequential complexations of the hydrophilic and hydrophobic end groups of benzethonium chloride by cucurbit[7]uril (CB[7]) in aqueous solution have been investigated using 1 H NMR spectroscopy and electrospray ionization mass spectrometry. The initial binding is to the benzyldimethylammonium group, with a stability constant of (8.7 ± 3.1) × 10 7 (mol/L) –1 . This binding constant and the complexation-induced upfield shifts of the benzyl guest protons are similar to those values observed with other cationic guests containing benzyl moieties. This equilibrium is followed by the binding of a second equivalent of the host to the hydrophobic 2-(2,4,4-trimethylpentyl) group, with a stability constant of (4.0 ± 1.9) × 10 3 (mol/L) –1 . The relatively strong binding of this uncharged hydrophobic end of the guest molecule is consistent with the inclusion of eight heavy (nonhydrogen) atoms within the inner cavity of CB[7], with its low polarizability. The packing coefficient for the 2-(2,4,4-trimethylpentyl) group with the inner cavity is calculated to be 61%, close to Rebek’s ideal value of 55%.
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How this classification was reachedexpand
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 | 0.000 |
| 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 teacher head, 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".