Structure, vibrational spectroscopy, and photochemistry of 5-phenoxy-1-phenyltetrazole in argon and nitrogen cryomatrices
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Bibliographic record
Abstract
The molecular structure, infrared spectra, and photochemistry of 5-phenoxy-1-phenyltetrazole (5PPT) isolated in argon and N 2 cryogenic matrices were investigated by infrared spectroscopy and theoretical calculations (DFT(B3LYP)/6-311++G(d,p)). Calculations yield two dissimilar minima on the potential energy surface of the molecule, both being eightfold degenerate by symmetry and belonging to the C 1 symmetry point group. Extensive analysis of the potential energy landscape of the molecule was performed. Upon consideration of the zero-point vibrational correction to the energy, the calculations predict that the higher energy minimum shall relax barrierlessly to the lower energy form, leading to conclude that the compound exists in a single conformer in the gas phase. Accordingly, a single conformer was observed and fully characterized spectroscopically upon isolation of the monomer of the compound in argon and nitrogen cryomatrices. UV-laser irradiation (λ = 250 nm) of matrix-isolated 5PPT leads to photocleavage of the tetrazole ring, with release of N 2 and formation of the corresponding carbodiimide.
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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