Theoretical Investigation of the Apparently Irregular Behavior of Pt−Pt Nuclear Spin−Spin Coupling Constants
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Bibliographic record
Abstract
One-bond Pt-Pt nuclear spin-spin coupling constants J(Pt-Pt) for closely related dinuclear Pt complexes can differ by an order of magnitude without any obvious correlation with Pt-Pt distances. As representative examples, the spin-spin couplings of the dinuclear Pt(I) complexes [Pt(2)(CO)(6)](2+) (1) and [Pt(2)(CO)(2)Cl(4)](2-) (2) have been computationally studied with a recently developed relativistic density functional method. The experimental values are (1)J((195)Pt-(195)Pt) = 5250 Hz for 2 but 551 Hz for 1. Many other examples are known in the literature. The experimental trends are well reproduced by the computations and can be explained based on the nature of the ligands that are coordinated to the Pt-Pt fragment. The difference for J(Pt-Pt) of an order of magnitude is caused by a sensitive interplay between the influence of different ligands on the Pt-Pt bond, and relativistic effects on metal-metal and metal-ligand bonds as well as on "atomic orbital contributions" to the nuclear spin-spin coupling constants. The results can be intuitively rationalized with the help of a simple qualitative molecular orbital diagram.
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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 | 0.000 |
| Science and technology studies | 0.000 | 0.003 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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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