Solid-State <sup>47/49</sup>Ti NMR of Titanocene Chlorides
Bibliographic record
Abstract
Magic angle spinning (MAS) and static 47/49 Ti solid-state NMR (SSNMR) spectra of the cyclopentadienyl (Cp) titanium chloride compounds, Cp 2 TiCl 2 ( 1 ), Cp* 2 TiCl 2 ( 2 ) [Cp* = C 5 Me 5 ], CpTiCl 3 ( 3 ), and Cp*TiCl 3 ( 4 ) have been acquired at magnetic field strengths of 21.1 and 9.4 T. From these spectra, it is possible to measure anisotropic 47/49 Ti NMR interaction parameters, which are extremely sensitive to differences in molecular structure. At a magnetic field of 21.1 T, the 47/49 Ti spectra can be acquired efficiently with standard echo pulse sequences. Quantum chemical calculations of 47/49 Ti electric field gradient (EFG) and chemical shielding (CS) tensor parameters are presented. The theoretical EFG and CS tensor orientations are utilized to relate the anisotropic NMR tensor parameters to the molecular and electronic structures of the complexes.
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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".