Furoyl and thiophene carbonyl linker pyrazolyl palladium(II) complexes Synthesis, characterization, and evaluation as ethylene oligomerization catalysts
Bibliographic record
Abstract
Reactions of 2-furoyl chloride and 2-thiophene carbonyl chloride with substituted pyrazoles produced the modified pyrazolyl compounds: {(3,5-Me 2 pzCO)-2-C 4 H 3 O} (L1), {(3,5-Me 2 pzCO)-2-C 4 H 3 S} (L2), {(3,5-t-Bu 2 pzCO)-2-C 4 H 3 O} (L3), {(3,5-t-Bu 2 pzCO)-2-C 4 H 3 S} (L4), {(3,5-Ph 2 pzCO)-2-C 4 H 3 S} (L5), and {(pzCO)-2-C 4 H 3 O} (L6) in good yields. Reactions of these synthons with [Pd(NCMe) 2 Cl 2 ] afforded the corresponding mononuclear palladium(II) complexes: [Pd(L1) 2 Cl 2 ] (1), [Pd(L2) 2 Cl 2 ] (2), [Pd(L3) 2 Cl 2 ] (3), [Pd(L4) 2 Cl 2 ] (4), [Pd(L5) 2 Cl 2 ] (5), and [Pd(L6) 2 Cl 2 ] (6) in moderate to high yields. All compounds synthesized were characterized by a combination of 1 H NMR, 13 C NMR, and IR spectroscopy. Compounds L1, 1, and 2 were examined by single crystal X-ray crystallography. DFT theoretical studies at the B3LYP/6-31+G(d) level of theory with GAUSSIAN98 have been used to rationalize some of the results. When the complexes were activated with ethylaluminium dichloride (EtAlCl 2 ), they catalysed the oligomerization of ethylene to mostly C 10 and C 12 oligomers. Oligomer distribution greatly depends on the oligomerization conditions; for example, an increase in temperature and pressure produced a higher percentage of C 12 compared to C 10 .Key words: furoyl and thiophene carbonyl linker pyrazolyl compounds, palladium complexes, ethylene oligomerization.
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How this classification was reachedexpand
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) | 0.007 | 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 teacher head, 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".