Multinuclear solid-state NMR of square-planar platinum complexes — Cisplatin and related systems
Why this work is in the frame
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Bibliographic record
Abstract
Multinuclear solid-state nuclear magnetic resonance (SSNMR) experiments have been performed on cisplatin and four related square-planar compounds. The wideband uniform rate smooth truncation – Carr–Purcell–Meiboom–Gill (WURST–CPMG) pulse sequence was utilized in NMR experiments to acquire 195 Pt, 14 N, and 35 Cl ultra-wideline NMR spectra of high quality. Standard Hahn-echo and magic-angle spinning 195 Pt NMR experiments are also performed to refine extracted chemical shielding (CS) tensor parameters. Platinum magnetic shielding (MS) tensor orientations are calculated using both plane-wave density functional theory (DFT) and standard DFT methods. The tensor orientations are shown to be highly constrained by molecular symmetry elements, but also influenced to some degree by intermolecular interactions. 14 N WURST–CPMG experiments were performed on three compounds and electric field gradient (EFG) parameters (the quadrupolar coupling constant, C Q , and the asymmetry parameter, η Q ) are reported. First principles calculations of the 14 N EFG tensor parameters and orientations and affirm their dependence on the local hydrogen bonding environment. 35 Cl WURST–CPMG experiments on cisplatin and transplatin are reported, using two different static magnetic fields to extract EFG and CS tensor parameters, and 35 Cl EFG tensor magnitudes and orientations are predicted using first principles calculations. Transverse (T 2 ) relaxation data for all nuclei are used to investigate heteronuclear dipolar relaxation mechanisms, as well as the nature of the local hydrogen bonding environments.
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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) | 0.001 | 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 it