Xenon Trioxide Coordination Complexes of Crown Ethers: (CH <sub>2</sub> CH <sub>2</sub> O) <sub>4</sub> XeO <sub>3</sub> and Xe(VI) Hydrates, [(CH <sub>2</sub> CH <sub>2</sub> O) <sub>6</sub> (H <sub>2</sub> O)XeO <sub>3</sub> ]⋅ H <sub>2</sub> O and [(CH <sub>2</sub> CH <sub>2</sub> O) <sub>6</sub> (H <sub>2</sub> O)XeO <sub>3</sub> ] <sub>2</sub> ⋅ 2H <sub>2</sub> O ⋅ HF
Bibliographic record
Abstract
Abstract Following on our report of the first coordination complex between a noble‐gas compound and a crown ether, (CH 2 CH 2 O) 5 XeO 3 , the reactions and structures of XeO 3 complexes with 12‐crown‐4 and 18‐crown‐6 were investigated. The reactions of 12‐crown‐4 and 18‐crown‐6 with XeO 3 in dilute aqueous HF solutions yielded (CH 2 CH 2 O) 4 XeO 3 and [(CH 2 CH 2 O) 6 (H 2 O)XeO 3 ] 2 ⋅ 2H 2 O ⋅ HF, whereas reactions of 12‐crown‐4 and 18‐crown‐6 with moist solid XeO 3 in acetone solutions yielded (CH 2 CH 2 O) 4 XeO 3 and [(CH 2 CH 2 O) 6 (H 2 O)XeO 3 ] ⋅ H 2 O. The (CH 2 CH 2 O) 4 XeO 3 and [(CH 2 CH 2 O) 6 (H 2 O)XeO 3 ] ⋅ H 2 O complexes are air‐stable and shock‐insensitive, whereas [(CH 2 CH 2 O) 6 (H 2 O)XeO 3 ] 2 ⋅ 2H 2 O ⋅ HF is a treacherous, shock‐sensitive detonator. Low‐temperature X‐ray crystal structures show that XeO 3 is coordinated to the crown ether and H 2 O through short Xe‐ ‐ ‐O contacts. Mappings of the XeO 3 Hirshfeld surfaces onto 12‐crown‐4 and 18‐crown‐6 in (CH 2 CH 2 O) 4 XeO 3 and [(CH 2 CH 2 O) 6 (H 2 O)XeO 3 ] ⋅ H 2 O reveal regions of negative electrostatic potential (EP) on the oxygen atoms of the crown ethers and regions of high positive EP on the Xe(VI) atom of XeO 3 that are consistent with σ‐hole bonds. The calculated gas‐phase geometries, Wiberg bond valences and indices, and empirical bond valences corroborate the descriptions of the shortest Xe‐ ‐ ‐ contacts as σ‐hole bonds. The 12‐crown‐4, 15‐crown‐5, and 18‐crown‐6 complexes of XeO 3 are also compared with the X‐ray crystal structures and calculated gas‐phase structures of their SbF 3 and SbCl 3 analogues.
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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 | 0.022 | 0.012 |
| Meta-epidemiology (narrow) | 0.036 | 0.042 |
| Meta-epidemiology (broad) | 0.030 | 0.018 |
| Bibliometrics | 0.022 | 0.031 |
| Science and technology studies | 0.017 | 0.017 |
| Scholarly communication | 0.014 | 0.024 |
| Open science | 0.024 | 0.016 |
| Research integrity | 0.029 | 0.037 |
| Insufficient payload (model declined to judge) | 0.001 | 0.008 |
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; both teacher heads agree on what is shown here.
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".