Experimental and Density Functional Theory Calculational Studies on 2,3‐Diaryl‐tetrazole‐5‐thione
Bibliographic record
Abstract
Abstract 2,3‐Diaryl‐tetrazole‐5‐thione (diaryl=diphenyl, di(p‐methylphenyl) and di(p‐chlorophenyl)) has been synthesized and characterized by elemental analysis, IR and electronic absorption spectroscopy. Two of them have also been characterized by X‐ray diffraction analysis. Density functional theory calculations of the structures, charge distribution, natural bond orbital and topological analysis of the three compounds were performed at B3LYP/6‐31G* level. The calculational results are in good agreement with the X‐ray data and show that different substitute group results in different charge distribution, the exocyclic sulfur atom has the biggest negative charge value and this site is the most likely site of protonation and methylation as well as the potential coordination site with metallic ions. The predicted harmonic vibration frequencies were compared with the experimental values. On the basis of vibrational analyses, the thermodynamic properties of these compounds at different temperatures were calculated, which reveal that$ S^{0}_{\rm m} $ ,$ H^{0}_{\rm m} $ and temperatures have good linear correlations. The calculations of second order optical nonlinearity have also been carried out and relatively high molecular hyperpolarizability values of 1.0913×10‐29‐1.6518×10‐29esu were predicted.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.008 | 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".