Characterization of the ionic clathrate hydrate of tetra-<i>n</i>-butylammonium acrylate
Bibliographic record
Abstract
The ionic clathrate hydrate of tetra-n-butylammonium (TBA) acrylate was characterized using single-crystal X-ray diffraction, elemental analysis, and nuclear magnetic resonance (NMR) spectroscopy. The crystal structure of TBA acrylate was Jeffrey’s type III and tetragonal P4 2 /n, with a 33.076(7) × 33.076(7) × 12.170(2) Å 3 unit cell. The volume of the unit cell was 13315(5) Å 3 , which is almost twice that of the ideal structure. The TBA cation was disordered and located in two types of fused cages. Although the acrylate anion was located in a pentagonal dodecahedral cage neighboring the TBA cation, there is a residual acrylate anion that could be around the other TBA cation in the unit cell. Solid-state 13 C NMR spectra showed that the TBA cation was clearly disordered at 173 K, but not at 239 K. NMR peaks from the acrylate anion were not observed at either temperature. This is probably because of the strong restriction on the acrylate anion by hydrogen bonding with the lattice water. Some of the characteristics of the anion and cation of the ionic guest incorporated in the hydrate structure have yet to be defined. Further research is needed to clarify complexation of the ionic clathrate hydrate and the ionic guest, and the resulting structure.
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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".