Ruthenium(II) Phosphine/Picolylamine Dichloride Complexes Hydrogenation and DFT Calculations
Bibliographic record
Abstract
Treating [Ru(PPh3)3Cl2] with the amine 2-picolylamine (Picam) ligand in a 1:1 molar ratio, the Ru(II) complex trans-Ru(PPh3)2(Picam)Cl2 (1) is obtained in methylene chloride and can be isolated as a pure solid compound. The single-crystal structure of 1 was determined by X-ray crystallography. The geometry at the Ru metal center is a distorted octahedral environment with a trans arrangement of the two chlorides. A trans effect of the bond lengths was observed within the structure. Similarly, treating [Ru(PPh3)3Cl2] with 1:1:1 molar ratios of 2-picolylamine (Picam) and 1,1′-bis(diphenylphosphine)ferrocene (DPPF) ligands yielded the Ru(II) complex trans-Ru(DPPF)(Picam)Cl2 (2). In identical conditions, the homogeneous hydrogen transfer catalytic reactivity of complexes 1 and 2 has been tested in a basic 2-propanol solution and they indicate different catalytic activity. It was discovered that monodentate and bidentate phosphine ligands of Ru(II) complexes, as well as cis- and trans-chloro configuration display different catalytic properties from our experimental data, in agreement with literature data. Based on DFT calculations, the relative molecular catalytic reactivity of all available experimental data is understood from the relative calculated molecular energy.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.002 |
| Insufficient payload (model declined to judge) | 0.011 | 0.001 |
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".