Syntheses of [F<sub>5</sub>TeNH<sub>3</sub>][AsF<sub>6</sub>], [F<sub>5</sub>TeN(H)Xe][AsF<sub>6</sub>], and F<sub>5</sub>TeNF<sub>2</sub> and Characterization by Multi-NMR and Raman Spectroscopy and by Electronic Structure Calculations: The X-ray Crystal Structures of α- and β-F<sub>5</sub>TeNH<sub>2</sub>, [F<sub>5</sub>TeNH<sub>3</sub>][AsF<sub>6</sub>], and [F<sub>5</sub>TeN(H)Xe][AsF<sub>6</sub>]
Bibliographic record
Abstract
The salt, [F5TeN(H)Xe][AsF6], has been synthesized in the natural abundance and 99.5% 15N-enriched forms. The F5TeN(H)Xe+ cation has been obtained as the product of the reactions of [F5TeNH3][AsF6] with XeF2 (HF and BrF5 solvents) and F5TeNH2 with [XeF][AsF6] (HF solvent) and characterized in solution by 129Xe, 19F, 125Te, 1H, and 15N NMR spectroscopy at -60 to -30 degrees C. The orange [F5TeN(H)Xe][AsF6] and colorless [F5TeNH3][AsF6] salts were crystallized as a mixture from HF solvent at -35 degrees C and were characterized by Raman spectroscopy at -165 degrees C and by X-ray crystallography. The crystal structure of the low-temperature phase, alpha-F5TeNH2, was obtained by crystallization from liquid SO2 between -50 and -70 degrees C and is fully ordered. The high-temperature phase, beta-F5TeNH2, was obtained by sublimation at room temperature and exhibits a 6-fold disorder. Decomposition of [F5TeN(H)Xe][AsF6] in the solid state was rapid above -30 degrees C. The decomposition of F5TeN(H)Xe+ in HF and BrF5 solution at -33 degrees C proceeded by fluorination at nitrogen to give F5TeNF2 and Xe gas. Electronic structure calculations at the Hartree-Fock and local density-functional theory levels were used to calculate the gas-phase geometries, charges, Mayer bond orders, and Mayer valencies of F5TeNH2, F5TeNH3+, F5TeN(H)Xe+, [F5TeN(H)Xe][AsF6], F5TeNF2, and F5TeN2- and to assign their experimental vibrational frequencies. The F5TeN(H)Xe+ and the ion pair, [F5TeN(H)Xe][AsF6], systems were also calculated at the MP2 and gradient-corrected (B3LYP) levels.
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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 | 0.007 | 0.004 |
| Meta-epidemiology (narrow) | 0.020 | 0.021 |
| Meta-epidemiology (broad) | 0.017 | 0.006 |
| Bibliometrics | 0.005 | 0.012 |
| Science and technology studies | 0.010 | 0.013 |
| Scholarly communication | 0.007 | 0.008 |
| Open science | 0.009 | 0.008 |
| Research integrity | 0.017 | 0.020 |
| Insufficient payload (model declined to judge) | 0.000 | 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; 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".