Measurements and Prediction of Electronic Properties of Discotic Liquid Crystalline Triphenylenes and Phthalocyanines
Why this work is in the frame
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Bibliographic record
Abstract
Objective of this study is the measurement and prediction of the effect of structural changes on the electronic properties of discotic liquid crystals (DLCs), an emerging class of organic semiconductors. Relative changes in frontier orbital energies of potentially discotic triphenylene (TP) and phthalocyanine (Pc) derivatives with different substitution patterns and substituents were predicted by gas phase molecular orbital calculations at a density functional theory (DFT) level. Calculations were performed with different basis sets and obtained frontier orbital energies are compared with experimental data of TP and Pc derivatives that have been studied by cyclic voltammetry (CV) and UV-Vis spectroscopy. Particular interest was given to a possible transition from p-type to n-type properties. A LUMO energy of 4.0 eV is used as reference point because this or lower LUMO energies have been proposed to provide potentially air stable n-type organic materials.
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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