New bis 1,3,4-oxadiazole derivatives: syntheses, characterizations, computational studies, and antioxidant activities
Why this work is in the frame
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Bibliographic record
Abstract
In this study, two new bis oxadiazole derivatives (2a and 2b) were synthesized. The new compounds were characterized by elemental analyses, IR, 1 H NMR, 13 C NMR, and mass spectral studies and were tested for their antioxidant activity. According to the results, it was observed that the synthesized compounds (2a and 2b) had a very high activity in both 2,2-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing ability of plasma (FRAP) tests. The approximate geometries of the compounds 2a and 2b were prepared with GaussView5 visualization program. The optimized molecular geometric parameters, vibrational wavenumbers, UV–vis parameters, and HOMO–LUMO simulations were computed using Gaussian 09W program. The computations were performed at 6-311++G(d,p) basis set using the B3LYP functional in density functional theory (DFT) method. The harmonic vibrational wavenumbers computed in gas phase were scaled with 0.958 (1700–4000 cm −1 ) and 0.983 (0–1700 cm −1 ) for the B3LYP/6-311++G(d,p) level. To calculated the UV–vis spectroscopic parameters with TD-DFT method, the compounds 2a and 2b were optimized in DMF and DMSO solvents using the integral equation formalism polarizable continuum model (IEFPCM) method at the B3LYP/6-311++G(d,p) level. The HOMO, LUMO, and UV–vis analyses were studied to interpret intramolecular charge transfers.
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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 | 0.001 |
| 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 it