Reorientational dynamics of <i>p</i>‐sulfonatocalix[4]arene and of its La(III) complex in water
Bibliographic record
Abstract
The reorientational dynamics of p-sulfonatocalix[4]arene and of its La(III) complex in deuterated water were studied by 1H NMR longitudinal relaxation rates. It is shown that the relaxation is purely dipolar in the non-extreme narrowing regime. The distance between the geminal protons could be determined from the NMR data, giving good agreement with the values generally used in correlation time calculations. The correlation times show an Arrhenius behaviour in good agreement with previously reported data from 13C measurements for a similar uncomplexed calixarene. The Arrhenius energies of activation are identical for the uncomplexed and the complexed calixarenes, suggesting a reorientational motion strongly dependent on the structure of the water cage around the complex. This is also in agreement with a complexation of the La(III) cation in the second sphere of solvation of the sulfonate groups, as shown by molecular dynamics simulations.
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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".