Deuterium and Carbon-13 NMR Study of a Banana Mesogen: Molecular Structure and Order
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Bibliographic record
Abstract
The orientational order and the molecular structure of the banana mesogen 4-chloro-1,3-phenylene bis{4,4‘-(11-undecenyloxy)benzoyloxy}benzoate have been studied in its nematic phase by means of 2 H and 13 C NMR. A detailed discussion of orientational order parameters for either the entire molecular core or the selectively deuterated fragments, and geometrical features concerning the rigid core of the molecule is given. In particular, the angles θ i between the para axis of the aromatic ring and the long molecular axis for each lateral wing are estimated. Quantum chemical calculations on the rigid core made by the central five aromatic rings, employing the B3LYP density functional method, support the molecular structure derived from the NMR results. This study shows how important is the comparison between 2 H and 13 C NMR to better understand the real structure of banana-shaped compounds in their mesophases and further sheds light on the open question about chirality or achirality of banana molecules.
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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) | 0.000 | 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 it