Pure rotational and rovibrational spectroscopy of cyclopropylamine in the far-infrared region: –NH2 torsion
Bibliographic record
Abstract
The pure rotational and rovibrational spectra of the ν27 -NH2 torsion of cyclopropylamine (CPA) in the far-infrared region were measured with a high-resolution Fourier transform infrared coupled to a synchrotron. The complex spectra reflect the presence of both trans and gauche conformers. Analysis of the pure rotational spectra (34-64 cm-1) yielded accurate rotational and centrifugal distortion constants of the ground and first two torsional excited states of trans-CPA. The fundamental, hot bands and weak overtones were identified and assigned in the 200-550 cm-1 range. Global analysis of over 19 000 transitions provides accurate energy levels of the torsional polyads up to vT = 3. The torsional levels and their rotational constants were in agreement with the theoretical results from quasiadiabatic channel reaction path Hamiltonian (RPH) calculations, emphasizing the need for molecular-specific theoretical treatments for large amplitude motions. Tunneling components of the torsional fundamental of gauche-CPA were assigned based on the RPH results and symmetry considerations, differing from previous experimental and theoretical work. This comprehensive spectroscopic characterization of CPA is crucial for its potential detection in the interstellar medium as a precursor to complex prebiotic molecules, providing essential data for future astronomical searches and advancing our understanding of nitrogen-containing organic molecules in space.
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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) | 0.000 | 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 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".