The Nature of the Supramolecular Association of 1,2,5-Chalcogenadiazoles
Bibliographic record
Abstract
Organochalcogen-nitrogen heterocycles such as the 1,2,5-chalcogenadiazoles have a distinct tendency to establish intermolecular links in the solid state through secondary bonding interactions E...N (E = S, Se, Te). The association of these molecules was examined in detail using relativistic density functional theory. Although there is an important electrostatic component, the interaction between these molecules is dominated by contributions arising from orbital mixing, which can be interpreted as the donation of a nitrogen lone pair into the chalcogen-centered antibonding orbitals. Because of its more polar character and lower-lying antibonding orbitals, the tellurium derivatives possess the strongest association energies; these are so large that the binding strength is comparable to that of some hydrogen bonds. In the absence of steric constraints, telluradiazoles associate in a coplanar fashion forming ribbon polymers. However, bulky susbstituents could be used to direct the formation of either helical chains or discrete dimers. In addition to its strength, the coplanar dimer is characterized by being rigid, yet no activation barrier is expected for the association/dissociation process. These attributes strongly indicate that tellurium-nitrogen heterocycles have great potential as building blocks in supramolecular architecture.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.002 |
| 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".