Noble-Gas Difluoride Complexes of Mercury(II): The Syntheses and Structures of Hg(OTeF<sub>5</sub>)<sub>2</sub>·1.5NgF<sub>2</sub> (Ng = Xe, Kr) and Hg(OTeF<sub>5</sub>)<sub>2</sub>
Bibliographic record
Abstract
The synthesis of high-purity Hg(OTeF5)2 has resulted in its structural characterization in the solid state by Raman spectroscopy and single-crystal X-ray diffraction (XRD) and in solution by (19)F NMR spectroscopy. The crystal structure of Hg(OTeF5)2 (-173 °C) consists of discrete Hg(OTeF5)2 units having gauche-conformations that interact through long Hg---O and Hg---F intramolecular contacts to give a chain structure. The Lewis acidity of Hg(OTeF5)2 toward NgF2 (Ng = Xe, Kr) was investigated in SO2ClF solvent and shown to form stable coordination complexes with NgF2 at -78 °C. Both complexes were characterized by low-temperature Raman spectroscopy (-155 °C) and single-crystal XRD. The complexes are isostructural and are formulated as Hg(OTeF5)2·1.5NgF2. The Hg(OTeF5)2 units of Hg(OTeF5)2·1.5NgF2 also have gauche-conformations and are linked through bridging NgF2 molecules, also resulting in chain structures. These complexes represent the only examples of coordination compounds where NgF2 coordinates to mercury in a neutral covalent compound and the only example of mercury coordinated to KrF2. Moreover, the Hg(OTeF5)2·1.5KrF2 complex is the only KrF2 complex known to contain a bridging KrF2 ligand. Energy-minimized gas-phase geometries and vibrational frequencies for the model compounds, [Hg(OTeF5)2]3 and [Hg(OTeF5)2]3·2NgF2, were obtained and provide good approximations of the local environments of Hg(OTeF5)2 and NgF2 in the crystal structures of Hg(OTeF5)2 and Hg(OTeF5)2·1.5NgF2. Assignments of the Raman spectra of Hg(OTeF5)2 and Hg(OTeF5)2·1.5NgF2 are based on the calculated vibrational frequencies of the model compounds. Natural bond orbital analyses provided the associated bond orders, valencies, and natural population analysis charges.
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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) | 0.001 | 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".