Infrared Spectra and Magnetic Properties of a Biaxial Nematic Bent-Core Liquid Crystal: Study of Conformations and Local Ordering in A131
Bibliographic record
Abstract
Abstract Density functional theory (DFT) has been employed in a detailed conformational study of a bent-core mesogen (A131), in order to shed light on its uniaxial-biaxial nematic phase transition, questioned recently in the literature. Two distinct computed structural groups, namely the Banana-shaped (BS) and the Hockey Stick-shaped (HSS) forms, were found to give different theoretical infrared spectra and magnetic susceptibility tensors, suitable to potentially distinguish between the two nematic phases. GIAO-DFT chemical shielding tensors (CSTs) of the aromatic carbons, found in agreement with those experimentally measured by the 2D-NMR SUPER technique, were used to provide new structural and local orientational order parameters of A131. Keywords: Banana shaped LCbiaxial nematicschemical shift sensorsconformationsDFT calculationsinfrared spectramagnetic susceptibility Notes % Reference [Citation43], †Reference [44], #Reference [Citation45].
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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 | 0.001 | 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 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.000 | 0.001 |
| 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".