NMR line shapes from AB spin systems in solids — The role of antisymmetric spin–spin coupling
Bibliographic record
Abstract
NMR parameters such as indirect nuclear spin–spin coupling (J), nuclear magnetic shielding (σ), direct dipolar coupling (D), and electric field gradient (V) are properly described by second-rank tensors. Each may be decomposed into isotropic, symmetric, and antisymmetric components; the number of these three components which may be nonzero is a distinguishing attribute of each interaction tensor. The rank-1 antisymmetric portion of J (J anti ) holds the distinction of remaining the only nonzero part of these fundamental NMR interaction tensors which has never been observed experimentally. Accordingly, effects from J anti are usually ignored, but it is important to consider when this is valid. An experimental strategy for observing J anti in powdered samples of tightly coupled homonuclear spin pairs, based on ideas originally presented by Andrew and Farnell ( Mol. Phys. 1968, 15, 157 ), is described. The theory of Andrew and Farnell is extended to powder samples, and methods for analyzing NMR spectra from powdered samples are presented. It is found that, in certain rare cases, J anti has the potential to affect the NMR line shapes from AB spin systems, but that even in these systems, the most intense features of the spectra are not affected and may be analyzed independently of J anti . Furthermore, J anti will only have an observable effect on the NMR spectra when its magnitude is comparable with that of J iso and with the difference in chemical shifts (in Hz) between the two sites. Finally, the first experimental attempts to measure J anti are reported, and experimental proof that no elements of J anti ( 119 Sn, 119 Sn) in hexa(p-tolyl)ditin are larger than 2900 Hz is given. The benefits of modern double-quantum filtering NMR pulse sequences in isolating effects from J anti are also illustrated.
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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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".