Database Investigation of Halogen Bonding and Halogen···Halogen Interactions between Porphyrins: Emergence of Robust Supramolecular Motifs and Frameworks
Bibliographic record
Abstract
We provide a Cambridge Structural Database (CSD) analysis of the role of halogen bonds and halogen···halogen interactions in the solid-state structures of porphyrins. This survey provides a detailed view of halogens in porphyrin self-assembly, highlighting interaction motifs beyond the often considered iodine-based halogen bonds. Particularly notable are the observations of self-assembly through β-positioned substituents, the role of the pyrrole π-system as a halogen bond acceptor, and an abundance of chlorine-based halogen···halogen and halogen-bonding motifs. This overview enabled the observation and systematic classification of complex, multipoint recognition motifs in halogen-based architectures. Similarly to synthons in hydrogen-bonded crystal engineering, these motifs appear in discrete molecular assemblies and can also underlie the formation of two- and three-dimensional frameworks. The systematic categorization of these robust motifs provides a foundation for the design of complex halogen-based supramolecular architectures.
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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 | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.004 | 0.005 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 0.001 |
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".