An investigation of the conformational behavior of a chlorinated hydrocarbon, 1,1,2-trichloroethane, adsorbed in zeolites by Raman spectroscopy
Bibliographic record
Abstract
The conformational behavior of 1,1,2-trichloroethane (TCE) adsorbed in two representative zeolites (silicalite-1 and zeolite L) was investigated by Fourier transform (FT)-Raman spectroscopy in combination with thermogravimetric analysis (TGA) and powder X-ray diffraction (XRD). The results indicate that the conformational properties of the TCE molecules inside a zeolitic host are strongly influenced by both the framework topology and the existence of charge balancing cations. When TCE is adsorbed inside completely siliceous silicalite-1, the population of the trans conformer increases significantly relative to pure liquid. Adsorption of TCE also induces a phase transition from the monoclinic to orthorhombic crystal system in the framework of silicalite-1 at high loading levels. At low loading, the TCE molecules are adsorbed inside the channels of silicalite-1. When at high loading levels, TCE molecules reside at both the channel intersection as well as the midsection of the channels. For zeolite L, the presence of an extra-framework cation shows a strong influence on TCE conformation. The strong interaction of the cation with the large dipole moment of the gauche isomer leads to a large increase in the gauche population. Raman data provide direct evidence that the cations in the framework interact much more strongly with the gauche isomer than the trans isomer.
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How this classification was reachedexpand
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) | 0.000 | 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 | 0.001 | 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 teacher head, 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".