Conflicting findings in pyrrolo[1,2-<i>d</i>]tetrazoles: a computational study
Bibliographic record
Abstract
Two structural problems concerning the prototropic and ring-chain tautomerism of pyrrolo[1,2- d]tetrazoles were clarified by means of DFT calculations. The first one concerns the carboxyethyl ester structure of the compound obtained by treating 7-methylpyrrolotetrazolide with ethyl chloroformate and the second one the structure of a precursor of a dye that was not a tetrazole as reported but 2-azido-5-chloro-1 H-pyrrole-3,4-dicarbonitrile. Although the conclusions to the two problems have already been published elsewhere by one of the present authors (DM), the new NMR data of the aforementioned compound together with GIAO/B3LYP/6-311++G(d,p) calculations establish those conclusions on a solid basis. However, the most important thing about the present work is to establish that 1 H-pyrrole is a peculiar azole, while the pyrrolide anion behaves like a classic azole.
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How this classification was reachedexpand
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 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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 teacher head, 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".