A<sup>115</sup>In solid-state NMR study of low oxidation-state indium complexes
Bibliographic record
Abstract
115In solid-state NMR (SSNMR) spectroscopy is applied to characterise a variety of low oxidation-state indium(I) compounds. 115In static wideline SSNMR spectra of several In(I) complexes were acquired with moderate and ultra-high field NMR spectrometers (9.4 and 21.1 T, respectively). 115In MAS NMR spectra were obtained with moderate and ultra-fast (>60 kHz) spinning speeds at 21.1 T. In certain cases, variable-temperature (VT) 115In SSNMR experiments were performed to study dynamic behaviour and phase transitions. The indium electric field gradient (EFG) and chemical shift (CS) tensor parameters were determined from the experimental spectra. With the aid of first principles calculations, the tensor parameters and orientations are correlated to the structure and symmetry of the local indium environments. In addition, calculations aid in proposing structural models for samples where single crystal X-ray structures could not be obtained. The rapidity with which high quality 115In SSNMR spectra can be acquired at 21.1 T and the sensitivity of the 115In NMR parameters to the indium environment suggest that 115In SSNMR is a powerful probe of the local chemical environments of indium sites. This work demonstrates that 115In NMR can be applied to a wide range of important materials for the purpose of increasing our understanding of structures and dynamics at the molecular/atomic level, especially for the characterisation of disordered, microcrystalline and/or multi-valence solids for which crystal structures are unavailable.
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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 | 0.001 | 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 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".