Influence of the Flexibility of the Diimidazolium Cations on Their Organization into Crystalline Materials
Bibliographic record
Abstract
Diimidazolium cations self-assemble into molecular networks by electrostatic interactions and hydrogen bonds. To explore the influence of the molecular flexibility on the crystalline networks, three alkylene spacers [−(CH 2 ) n –, with n = 1, 2, or 3] have been investigated. Semiempirical PM6 methods were used to predict the most stable geometries of the dications and the formation of the H-bonds network. PM6 calculations provided a qualitative agreement with the obtained crystalline structures: The increase of the flexibility results in a more complex H-bond network. Surprisingly, a transition in the crystal organization occurs when n = 2. This transition represents a different organization from the classical packing of imidazolium salts (where the structure is hold together by ionic bonds and H-bonds), toward the formation of a well-defined supramolecular inclusion of bromide anions in the network only on one direction. For n = 3, novel architectures are formed by complementary π-stacking interactions that connect the diimidazolium cations together and by the inclusion of water molecules into the network.
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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 | 0.001 | 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".