Synthesis, Structural, and Theoretical Analysis of Ru<sub>4</sub>(CO)<sub>12</sub>(μ-PF<sub>2</sub>)(μ<sub>4</sub>-P): Is the μ<sub>4</sub>-P Atom a Three-Electron or a Five-Electron Donor?
Bibliographic record
Abstract
The X-ray molecular structure of Ru 4 (CO) 12 (μ-PF 2 )(μ 4 -P) exhibits a rather open Ru 4 butterfly with no Ru−Ru bond along the butterfly hinge, which is bridged by a μ-PF 2 ligand. The μ 4 -P atom unsymmetrically bridges the Ru 4 butterfly with two very different Ru−P−Ru angles: 148.71(15) and 95.43(10)°. The peculiar coordination mode of the μ 4 -P atom raises the question of how many electrons (three or five) it gives to the metal framework. DFT calculations on the [Ru 4 (CO) 12 (μ-PF 2 )(μ 4 -P)] 2 - /0/2+ series indicate that the phosphorus atom is better described as being a three-electron donor. Its unexpected pyramidalization is the result of atomic size and of the pinch effect of the μ-PF 2 ligand. The bonding in this cluster has been analyzed and compared to that of the related series [Ru 4 (CO) 12 (μ-PF 2 )(μ 4 -N)] 0/2+ and the [M 4 (CO) 12 (μ 4 -E)] - /3 - (M = Fe, Ru; E = N, P). A very good agreement between the optimized geometries and the available X-ray data is observed.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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) | 0.002 | 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 source (direct Gemma or distilled Codex), 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".