Gas Phase Pyrolysis Reaction of 1-pyrazoline: A Theoretical Kinetic Study
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Bibliographic record
Abstract
We report kinetic and mechanistic studies of nitrogen elimination from 1-pyrazoline and its deuterated derivatives. This study was carried out for the gas phase employing 6-311 + G(d,p) basis sets with B3LYP, MPW1PW91 and PBEPBE methods. This reaction may proceed through two different mechanisms, molecular and radical. The molecular mechanism advances via two different paths and corresponding intermediates. There are either a four-centred cyclic or a six-centred cyclic intermediate as transition states in the molecular mechanism. The calculated kinetic parameters and isotope effects for the molecular mechanism are consistent with experimental results for cyclopropane formation. However, from the kinetic isotope effects point of view, the fit is better for the radical mechanism for propene formation. Considering activation energies, theoretical calculations suggest that the radical mechanism is the less suitable. The B3LYP method results are in a better agreement with the experimental results when considering only computational data.
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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)
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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