Engineering Second-Order Nonlinear Optical Activity by Means of a Noncentrosymmetric Distortion of the [Te−N]<sub>2</sub> Supramolecular Synthon
Bibliographic record
Abstract
Moderate steric repulsion within the supramolecular ribbon chains assembled by 1,2,5-telluradiazole derivatives causes a distortion of the [Te−N] 2 supramolecular synthon which removes the inversion center from the four-membered virtual ring. This geometrical feature can propagate through the lattice, creating a noncentrosymmetric crystal with second-order nonlinear optical (NLO) properties. This principle was demonstrated in the cases of 3,4-dicyano-1,2,5-telluradiazole and 5,6-dichlorobenzo-2,1,3-telluradiazole. The second harmonic generation efficiency of these materials, however, is modest because the molecular dipole moments have a nearly antiparallel arrangement in the ribbons. The structure of 5-benzoylbenzo-2,1,3-telluradiazole demonstrates that it is indeed possible to extend this strategy to generate acentric crystals of benzo-2,1,3-telluradiazoles featuring pendant groups (including NLO chromophores) and in this way design more efficient NLO materials.
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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 | 0.000 | 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) | 0.001 | 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 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".