Extending 17O transverse relaxation measurement to satellite transitions as a direct probe of molecular dynamics in solids
Bibliographic record
Abstract
We report utilization of transverse relaxation rate ( R 2 ) of 17 O ( I = 5/2) satellite transitions (STs) as a probe of molecular dynamics in solids. A simple theoretical model using spectral density functions is proposed to describe the general R 2 behaviors of half-integer quadrupolar nuclei in solids in the presence of molecular motion (or chemical exchange). Experimental 17 O R 2 data recorded for both CT and ST from 17 O-labeled NaNO 2 over a large temperature range are used to verify the theoretical predictions. Our theoretical model is shown to be fully consistent with a full quantum mechanical treatment of the chemical exchange problem involving half-integer quadrupolar nuclei in solids by numerically solving the Liouville-von Neumann equation. The new 17 O ST R 2 method was also applied to study the carboxylate flipping motion in two [ 17 O]carboxylic acid-pyridine adducts in the solid state. The advantages of the ST R 2 approach are discussed. This ST R 2 approach adds a new dimension to the currently available CT-based solid-state NMR techniques for probing molecular motion in solids. • Transverse relaxation from 17 O satellite transitions was used to probe molecular motion in solids. • A theoretical model is proposed to describe transverse relaxation times for both central and satellite transitions. • Molecular motions were examined in both ionic solids and organic solids containing strong hydrogen-bonds.
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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 | 0.001 |
| 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".