Hexaethylbenzene complexes of ruthenium and manganese X-ray crystal structures and NMR spectra of [(HEB)<sub>2</sub>Ru<sub>2</sub>(µ-Cl)<sub>3</sub>][C<sub>5</sub>(CO<sub>2</sub>Me)<sub>5</sub>], [(HEB)Ru(H<sub>2</sub>O)<sub>3</sub>][BF<sub>4</sub>]<sub>2</sub>, (HEB)RuCl<sub>2</sub>[P(OMe)<sub>3</sub>], <i>trans</i>-RuCl<sub>2</sub>(PMe<sub>3</sub>)<sub>4</sub>, and (HEB)Mn(CO)<sub>2</sub>Br
Bibliographic record
Abstract
Hexaethylbenzene (HEB) and [(p-cymene)RuCl2]2 react in the melt to yield [(HEB)RuCl2]2 (6), the NMR spectra of which reveal the presence of [(HEB)2Ru2(µ-Cl)3]Cl in solution. In [(HEB)2Ru2(µ-Cl)3][C5(CO2Me)5] (7), the cation has D3h symmetry with alternating proximal and distal ethyl groups. Bridge cleavage of 6 with trimethyl phosphite or with trimethylphosphine gives (HEB)RuCl2[P(OMe)3] (9) or (HEB)RuCl2(PMe3) (10), respectively. The latter reaction also yields RuCl2(Me3P)4 (11), whose structure represents a relatively rare example of a crystallographically characterized trans isomer of this type. In 9, five of the ethyl ligands are distal, whereas in 10 all six substituents are distal. Attempts to prepare the sandwich dication [(HEB)2Ru]2+ gave instead [(HEB)Ru(H2O)3](BF4)2 (8), whose NMR and X-ray data reveal the 1,3,5-distal2,4,6-proximal arrangement of ethyls both in the solid state and in solution. (HEB)Mn(CO)2Br (13) likewise adopts the 1,3,5-distal2,4,6-proximal structure in the solid state but, surprisingly, there is no evidence for slowed ethyl rotation in solution.Key words: hexaethylbenzene conformations, hindered rotations, crystallography, NMR, ruthenium, manganese.
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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".