Halogen and hydrogen host-guest bonding in cathrate hydrates
Bibliographic record
Abstract
Clathrate hydrates with low melting points (often below –20°C) are difficult subjects for single crystal data collection. A high level of guest molecule disorder inside the high symmetry cages causes difficulty for structure determination of such crystals as well. Recent advances in single crystal X-ray diffraction have allowed this technique to be used as a valuable tool for the analysis of hydrate structure and composition. With detailed analysis of guest and water molecules disorder, not only the guest positions are clearly defined, but also it becomes possible to find interactions between guest and water molecules. For the first time, single crystal x-ray crystallography is used to detect the presence of guest host hydrogen and halogen bonding in structure I, II and structure H clathrate hydrates. Clathrates studied are the tert- butylamine (tBA) sII clathrate with H2S and Xe help gases, the pinacolone + H2S binary sH clathrate, 1,3-Dioxolane hydrate, chlorine, bromine, and mixed chlorine with bromine hydrates. X-ray structural analysis shows that the tBA nitrogen atom has a distance of 2.64 Å from the closest large cage oxygen atom. This water molecule is pulled inwards toward the tBA guest (cage center) and the structure of the large cage is substantially distorted in comparison to the ideal cage structure. The pinacolone oxygen atom is determined to have a distance of 2.96 Å from the closest large cage oxygen atom.
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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".