Synthesis, Structural Characterization, and Computational Study of the Strong Oxidant Salt [XeOTeF<sub>5</sub>][Sb(OTeF<sub>5</sub>)<sub>6</sub>]·SO<sub>2</sub>ClF
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Bibliographic record
Abstract
The strong oxidant salt [XeOTeF(5)][Sb(OTeF(5))(6)].SO(2)ClF has been synthesized by reaction of stoichiometric amounts of Xe(OTeF(5))(2) and Sb(OTeF(5))(3) in SO(2)ClF solution at -78 degrees C and characterized in SO(2)ClF solution by low-temperature (17)O, (19)F, (121)Sb, (125)Te, and (129)Xe NMR spectroscopy, showing the Xe...O donor-acceptor bond XeOTeF(5)(+).SO(2)ClF adduct-cation to be labile at temperatures as low as -80 degrees C. The salt crystallizes from SO(2)ClF as [XeOTeF(5)][Sb(OTeF(5))(6)].SO(2)ClF, and the low-temperature crystal structure was obtained: triclinic, P, a = 9.7665(5) A, b = 9.9799(4) A, c = 18.5088(7) A, alpha = 89.293(2) degrees , beta = 82.726(2) degrees , gamma = 87.433(3) degrees , V = 1787.67(13) A(3), Z = 2, and R(1) = 0.0.0451 at -173 degrees C. Unlike MF(6)(-) in [XeF][MF(6)] (e.g., M = As, Sb, Bi) and [XeOTeF(5)][AsF(6)], the Sb(OTeF(5))(6)(-) anion is significantly less basic and does not interact with the coordinately unsaturated xenon(II) cation. Rather, the XeOTeF(5)(+) cation and weak Lewis base, SO(2)ClF, interact by coordination of an oxygen atom of SO(2)ClF to xenon [Xe...O, 2.471(5) A]. The XeOTeF(5)(+).SO(2)ClF adduct-cation has also been studied by low-temperature Raman spectroscopy, providing frequencies that have been assigned to adducted SO(2)ClF. The solid-state Raman spectra of XeOTeF(5)(+).SO(2)ClF and Sb(OTeF(5))(6)(-) have been assigned with the aid of electronic structure calculations. In addition to optimized geometries and vibrational frequencies, theoretical data, including gas-phase donor-acceptor bond energies, natural bond orbital (NBO) analyses, and topological analyses based on electron localization functions (ELF), provide descriptions of the bonding in XeOTeF(5)(+).SO(2)ClF and related systems. The quantum mechanical calculations provided consistent trends for the relative strengths of the Xe...O donor-acceptor bond in XeOTeF(5)(+).SO(2)ClF and ion-pair bonds in [XeL][MF(6)] (L = F, OTeF(5); M = As, Sb), with the Xe...O bond of XeOTeF(5)(+).SO(2)ClF being the weakest in the series.
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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) | 0.002 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| 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 it