Parametrization of a Force Field for Te−N Secondary Bonding Interactions and Its Application in the Design of Supramolecular Structures Based on Heterocyclic Building Blocks
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Bibliographic record
Abstract
1,2,5-Telluradiazole rings have a remarkably strong tendency toward association through Te−N secondary bonding interactions in the solid state. The reproducibility of the bond lengths and angles in the known crystal structures allowed the parametrization of an anharmonic force field to accommodate both the inter- and intramolecular Te−N bonds. The new parameters were tested against published crystal structures and were able to accurately reproduce the experimentally observed geometries. The incorporation of these parameters into a molecular mechanics force field enables the modeling of large and complex structures with significantly less computational effort than Hartree−Fock (HF) or density functional theory (DFT) methods. Simple modifications to the parameter set allowed the modeling of the structures of acyclic tellurium diamides. A series of 4,7-disubstituted benzo-2,1,3-telluradiazoles were modeled to probe the steric barrier of dimerization; only the groups with large spherical bulks such as t -butyl, trimethylsilyl, and adamantyl were able to destabilize the dimers. Modeling based on bifunctional building blocks suggests strategies for the construction of novel two- and three-dimensional supramolecular architectures.
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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 | 0.000 | 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 it