Effects of Ionizing Radiation on Halogen-Bonded Dipyridyl-Naphthalenediimide Cocrystals
Bibliographic record
Abstract
High Resolution Image Download MS PowerPoint Slide Cocrystals are promising modular materials that can contain aromatics as coformers with the ability to fluoresce upon radiation exposure for use in scintillation and dosimetry. The materials must be able to endure significant exposures to ionizing radiation, and there is currently a minimal understanding of atomistic criteria to enhance the structural stabilities of organic materials for such applications. The current study examines four cocrystals with a common molecular component as a naphthalene backbone-dipyridyl-naphthalenediimide ( NDI ) that interact with the halogen-bond (XB) donors I 2, diiodobenzene ( DIB ), and diiodotetrafluorobenzene ( DITFB ). Powder X-ray diffraction was used to assess changes in crystallinity upon gamma (γ) irradiation and was combined with density functional theory calculations that provide atomistic-level differences in bond lengths, packing, and electrostatic energy surfaces. The presence of the aromatic groups did not affect the structural integrity of cocrystals; rather, the combination of both stronger primary and secondary interactions involving the XB systems (( NDI )·( X-donor ), where X-donor = I 2, DIB, or DITFB ) supported an increase in structural integrity. The results provide likely trends (involving factors such as aromaticity, secondary interactions, and packing) that impact the design of multicomponent scintillators and/or radiation shielding materials. Importantly, this study found that aromaticity is not necessary to increase structural stability; rather, the primary and secondary interactions that hold the organic molecules together are of importance.
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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 | 0.001 |
| 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".