Interaction Modes Between SF<sub>4</sub> and Ketones; Study of Intermediates in Deoxofluorination Reactions
Bibliographic record
Abstract
Abstract Interactions between ketones and SF4 are studied for the simplest ketone, acetone, and the bulky polycyclic 2‐adamantanone. Acetone forms the 1 : 2 adduct SF4 ⋅ [O=C(CH3)2]2, as well as the dimeric 1 : 1 adducts [SF4 ⋅ O=C(CH3)2]2 as identified by low‐temperature Raman spectroscopy and, for the latter, X‐ray crystallography. In both adducts, SF4 acts as a double chalcogen‐bond donor to two keto groups. In contrast 2‐adamantanone does not form an isolable solid adduct with SF4; in the presence of HF, however, it forms SF4 ⋅ O=C10H14O ⋅ HF, which comprises chains with weak S—O and S—FH chalcogen bonds in the crystal structure. Sulfur tetrafluoride in this compound is readily lost at −85 °C, leading to the isolation of C10H14O ⋅ HF at low temperature. Density functional theory (DFT) calculations aid in vibrational assignments and serve to describe the interactions of the keto group with SF4 and HF, as well as interactions between SF4 with HF. It is found that separate and combined CO—HF and CO—SF4 chalcogen bonds do not polarize the C=O group to any significant degree.
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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) | 0.004 | 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".