Reconnaissance of diverse structural and electronic environments in germanium halides by solid-state <sup>73</sup>Ge NMR and quantum chemical calculations
Bibliographic record
Abstract
Solid-state 73 Ge nuclear magnetic resonance (NMR) is an attractive technique for the characterization of solid germanium-containing materials, but experiments can be exceedingly difficult in practice due to the unfavourable NMR properties of the 73 Ge nucleus. Presented herein is a series of solid-state 73 Ge NMR experiments on germanium halides (GeX 4 and GeX 2 , where X = I, Br, and Cl) conducted at moderate (9.4 and 11.7 T) and ultrahigh (21.1 T) magnetic fields, intended to characterize the 73 Ge NMR response in highly symmetric and asymmetric coordination environments. Quadrupole coupling constants range from 0.16 to 35 MHz. Isotropic chemical shifts for the GeX 4 series trend with halide electronegativity, as found for the analogous silicon and tin halides. The indirect spin-spin coupling constant 1 J( 73 Ge, 127 I) is estimated from 73 Ge MAS NMR to be 35 ± 10 Hz in GeI 2 , with the reduced coupling constant agreeing with those of other group 14 halides. Quantum chemical calculations using GIPAW DFT are in reasonable accord with experimental quadrupole couplings, but fail for chemical shielding. A preliminary NMR crystallographic study of GeI 2 and GeCl 2 incorporating 127 I and 35 Cl NMR spectra has led to plausible conclusions reflecting the structural homology of these compounds, although definitive characterization remains elusive.
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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".