Theoretical Study on the Structure and Stability of Some Unusual Boron−Nitrogen Helices
Bibliographic record
Abstract
Ab initio self-consistent field molecular orbital and density functional theory calculations have been performed on a series of helical structures comprised of boron-nitrogen analogues of extended helicenes, with helically arranged N fused benzene rings, and alternating N benzene units fused to N - 1 cyclobutadiene rings as reference structures. The electronic structure and stability of boron-nitrogen analogues of angular [N]helicenes, [N]phenylenes (N = 5, 6, 7, 12), and [N]methylenylnaphthalenes (N = 6) were investigated at the HF/6-31G(d) and the B3LYP/6-31G(d) levels of theory. The presence of an even number N of rings in the boron-nitrogen [N]helicenes leads to the possibility of angular isomers. Electron density contours were calculated in order to interpret the existing bonding patterns. These structures may provide supramolecular building blocks and macromolecular "springs" with unusual electronic properties.
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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 | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".