<sup>1</sup>H chemical shifts in nonaxial, paramagnetic chromium(III) complexes — Application of novel pNMR shift theory
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Bibliographic record
Abstract
We present the first chemical application of the recent, general theory of the nuclear magnetic resonance shielding and chemical shift in paramagnetic compounds, to a set of nonaxial high-spin metallo-organic complexes. The theory is for the first time rigorous for systems of arbitrary spatial and spin symmetry, and introduces new structure to the isotropic, anisotropic but symmetric, and anisotropic and antisymmetric parts of the shielding tensor. We apply the theory using density functional calculations of the proton chemical shift in a family of nonaxial chromium(III) complexes possessing a quartet ground electronic spin state. We discuss the various contributions to the isotropic chemical shift, and compare the full theory to approximate forms appropriate to the doublet case on the one hand, and to the doublet case at the nonrelativistic limit, on the other hand. The performance of various exchange-correlation functionals in reproducing the recently measured experimental chemical shifts is evaluated.
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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 | 0.000 |
| 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 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
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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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