Conformational Study of a Bent-Core Liquid Crystal: <sup>13</sup>C NMR and DFT Computation Approach
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Bibliographic record
Abstract
A detailed conformational study is carried out by means of density functional theory (DFT) on a bent-core mesogen (A131) in order to shed light on its uniaxial-biaxial nematic phase transition. The most probable conformational states for this V-shaped core are found, from the potential energy surface (PES) of a five-ring model of A131, to fall into two distinct structural groups, namely, the banana-shaped and the hockey-stick-shaped forms. The chemical shielding tensors (CSTs) of the aromatic carbons, for the four prevalent conformers, have been calculated using the GIAO-DFT approach. The derived CSTs are found to compare well with the chemical shift anisotropy (CSA) tensors measured by the 2D-NMR SUPER technique. The CSA tensors are then used to aid the assignment of the aromatic carbon peaks, and the observed (13)C chemical shifts from its nematic phases are revisited to provide new structural and local orientational order parameters. In light of the conformational states found from the in vacuo DFT calculations, the "average" configuration shapes of the A131 molecule are found to be different in the nematic phases based on their new local order parameters S and D of the aromatic rings.
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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 | 0.001 | 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 |
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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