Structural Insights from <sup>59</sup>Co Solid‐State NMR Experiments on Organocobalt(I) Catalysts
Bibliographic record
Abstract
Abstract A series of fumarate‐based organocobalt(I) [CoCp(CO)(fumarate)] catalysts is synthesized and characterized by X‐ray crystallography, multinuclear (13C and 59Co) solid‐state NMR spectroscopy, and 59Co NQR spectroscopy. Given the dearth of 59Co solid‐state NMR studies on CoI compounds, the present work constitutes the first systematic characterization of the 59Co electric field gradient and chemical shift tensors for a series of cobalt complexes in this oxidation state. Using X‐ray crystallography, the molecular geometry about the CoI centre is found to be nearly identical in all compounds studied herein. Owing to the 59Co nucleus’ large chemical shift range, solid‐state NMR experiments are found to be able to detect small structural differences between the individual organocobalt(I) compounds. With the aid of density functional theory calculations on these complexes, it is shown that the 59Co chemical shift anisotropy and the 59Co quadrupolar coupling constant are both extremely sensitive gauges of the Fu‐Co‐Cp bond angle, providing a link between these 59Co NMR observables and the catalysts’ structures.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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) | 0.002 | 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 source (direct Gemma or distilled Codex), 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".