Density-functional-theory investigation of conformations,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mmultiscripts><mml:mi mathvariant="normal">C</mml:mi><mml:mprescripts/><mml:none/><mml:mrow><mml:mn>13</mml:mn></mml:mrow></mml:mmultiscripts></mml:math>shielding, and magnetic field interactions in a V-shaped phenylene bis carboxylate homologous series
Bibliographic record
Abstract
Density functional theory (DFT) has been employed in a conformational study of a bent-core PBBC homologous series. IR spectra, GIAO-DFT chemical shielding tensors (CSTs), and molecular susceptibility tensors (MSTs) are theoretically calculated for various optimized conformations established by searching the potential energy surface of each PBBC V-shaped molecule. The IR results could aid the understanding of vibration normal modes, while the MST results can illuminate the alignment properties of the V-shaped molecules in an external magnetic field. CSTs of the aromatic carbons, and those previously measured by the 2D-NMR SUPER technique (with some (13)C NMR peaks reassigned for correctness based on new DFT calculations), were found to be in good agreement. These verified experimental CSTs are then used to revisit the (13)C NMR data to yield structural and local orientational order parameters for two members of the PBBC series. The PBBC series studied using the combined DFT-(13)C NMR approach strongly supports the notion that lesser populated conformational states found by DFT could be reached in the studied mesogens 10DClPBBC and 11ClPBBC upon decreasing temperature, as revealed by the change in the bend angle determined by NMR and identified with those of the DFT molecular structures optimized for various conformers.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 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 source (direct Gemma or distilled Codex), 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".