A Theoretical Investigation of the Remarkable Nuclear Spin−Spin Coupling Pattern in [(NC)<sub>5</sub>Pt−Tl(CN)]<sup>-</sup>
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Bibliographic record
Abstract
We address the problem of the interpretation of heavy nucleus spin-spin couplings for systems being studied in solution. Solvation can create counterintuitive features concerning the spin-spin couplings, which are enhanced by relativistic effects due to the presence of heavy nuclei. This should therefore be taken into consideration for the discussion of spectra obtained from solution. Evidence for such solvent effects is provided by a relativistic density functional study of [(NC)(5)Pt-Tl(CN)](-) (I). It is demonstrated that the remarkable experimentally observed spin-spin coupling pattern, e.g., (2)J(Tl-C) >> (1)J(Tl-C) and J(Pt-Tl) approximately 57 kHz, is semiquantitatively reproduced by our calculations if both relativistic effects and solvation are taken into account. Solvent effects are very substantial and shift the Pt-Tl coupling by more than 100%, e.g. Relativistic increase of s-orbital density at the heavy nuclei, charge donation by the solvent, and the specific features of the multicenter C-Pt-Tl-C bond are responsible for the observed coupling pattern.
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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 | 0.001 | 0.001 |
| 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 | 0.002 |
| 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)
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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