Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides
Bibliographic record
Abstract
Abstract Halides and pseudohalides of boron subphthalocyanine (BsubPc) are promising candidates for efficient yet stable organic photovoltaics. Here, the electronic structure of such molecules, obtained using density functional theory, is considered. Based on the calculations, it is found that the tetrameric boron bond is stabilized by an inductive effect at the axial substituent and by conjugative effects across the ring system. It is further found that stability is dictated mostly by the axial moiety, such that Br‐BsubPc is the most fitting precursor structure for further synthesis steps, whereas F‐BsubPc is the most suitable candidate for long‐term device performance. H‐BsubPc is examined as a new BsubPc derivative, and found to be too volatile for long term device performance. Finally, it is shown that peripheral substitution dictates the position of frontier orbitals, thereby allowing for essentially separate optimization of material properties and material stability.
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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 | 0.000 | 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 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".