Molecular recognition in 1 : 1 hydrogen-bonded complexes of oxirane and trans-2,3-dimethyloxirane with ethanol: a rotational spectroscopic and ab initio study
Why this work is in the frame
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Bibliographic record
Abstract
High resolution rotational spectroscopy complemented by ab initio calculations has been used to elucidate the diastereomeric interactions in 1 : 1 complexes of ethanol, a transient chiral alcohol, hydrogen-bonded to oxirane (achiral) or trans-2,3-dimethyloxirane (DMO, 2 stereocenters). Two conformers of oxirane[dot dot dot]ethanol and three conformers of DMO[dot dot dot]ethanol have been identified, and their structures as well as their stability ordering have been determined. This completes, together with previous results on the propylene oxide...ethanol complex (N. Borho and Y. Xu, Angew. Chem., 2007, 119, 2326-2329; Angew. Chem., Int. Ed., 2007, 46, 2276-2279.), the study of a set of model systems with zero, one, and two methyl functional groups at the hydrogen bond acceptor oxirane. The dependence of the observed rotational line intensities on pressure, nozzle temperature, and different carrier gases has been investigated for the case of DMO[dot dot dot]ethanol. This provides insight into the kinetical and thermodynamical influence on the formation of different conformers. Comparison of the subtle energy differences among the complexes and within each set of conformers allows for a detailed analysis of molecular recognition in this benchmark system.
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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) | 0.001 | 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 | 0.001 |
| 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 it