Probing the Influence of Trans and Leaving Ligands on the Ability of Square-Planar Platinum(II) Complexes to Activate Methane. A Theoretical Study
Bibliographic record
Abstract
We have explored the ability of square-planar Pt(II) complexes with different trans (T) and leaving (L) ligands to activate methane. Here methane activation is a two-step process consisting of (1) CH 4 uptake via associative substitution of L with CH 4 followed by (2) C−H bond activation. It was found that strongly trans-directing ligands such as phosphines give rise to high C−H activation barriers that make the corresponding complexes unsuitable as alkane activation catalysts, although the barriers for alkane uptake are low. On the other hand, weakly trans-directing oxygen-coordinating ligands afford poor alkane activation catalysts since alkane uptake has a high barrier, although C−H activation is barrierless. Moderately trans-directing amines and imines have acceptable barriers for C−H activation and methane uptake, with the latter process being slightly more facile. Thus, these ligands are the better choice for alkane-activating catalysts. It was finally found that the overall activity of the nitrogen-based catalysts could be increased by making use of weakly coordinating molecules, such as methanol, acetone, or THF as both leaving ligands and solvents.
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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) | 0.000 | 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".