An FT-Raman Spectroscopic Study of the Conformational Properties of Chlorocyclohexane in Zeolites
Bibliographic record
Abstract
The conformational behavior of chlorocyclohexane (ClCH) adsorbed inside several representative zeolites such as completely siliceous ZSM-5, Na−Y, and siliceous Y (Si−Y) has been investigated by FT-Raman spectroscopy. The results have clearly shown that the conformational and dynamic properties of ClCH depend on the zeolitic framework structure, the presence of charge-balancing cations, as well as the Si/Al ratio. Compared to pure liquid, the population of equatorial conformation increases upon adsorption into ZSM-5. Apparently, the ZSM-5 framework stabilizes the equatorial conformation (with a larger molecular volume) via maximizing the van der Waals interactions between the host and guest. Within the ZSM-5 framework, the axial and equatorial conformers are still in dynamic equilibrium. It continues to shift toward the equatorial configuration upon lowering the temperature, and at 153 K the ClCH in ZSM-5 adopts the equatorial conformation exclusively. For the ClCH/Na−Y system, the situation is remarkably different. Upon incorporation of ClCH into Na−Y, the conformation of ClCH is immediately frozen as a result of very strong interaction with Na + ions. The sorbate−cation interactions also lock the ClCH molecules into different orientations which vary from cage to cage, yielding a static disorder. However, if ClCH molecules are adsorbed in a Si−Y where the cation−sorbate interactions are lacking, the dynamic equilibrium between axial and equatorial conformation can be resumed. The relative population of equatorial conformer in Si−Y is higher than that in ZSM-5. The slightly larger equatorial concentration is attributed to the orderly packing of ClCH inside the supercage of Si−Y.
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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) | 0.000 | 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; 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".