Rapid Access to Polychlorodiacetylene Single Crystals through H-Bond Templating and Computations on Helical PDA Oligomers
Bibliographic record
Abstract
Abstract Until now, only two structures of polyhalogenodiacetylene (PXDA) have been reported in the literature: polydiiododiacetylene (PDIDA) and polydibromodiacetylene (PDBDA). Herein we report the first example of the synthesis and topochemical polymerization of chlorodiacetylene (ClDA) to afford the single crystal X-ray diffraction (SCXRD) structure determination of polychlorodiacetylene (PClDA). A unique H-bonded network was exploited to achieve polymerization. The latter is parallel and close to the conjugated backbone, which constitutes the first clear single crystal example of this kind of system. Comparative DFT computational studies between the torsional potential on a model oligoClDA with the parent nonhalogenated compound were also performed. Finally, the capacity of the H-bonded network to induce helicity in the PDA chains was evaluated using semiempirical tight-binding calculations. The present work should contribute to the understanding of the exceptional optoelectronic properties of PDA associated with the presence of delocalized p-electrons in their backbone, with multiple possible sensing applications and electronic device conception, among many other possibilities.
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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 | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.007 | 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".