Crystal structure and spectral considerations of 5-methyl-2-nitraminopyridine <i>N</i>-oxide
Bibliographic record
Abstract
The crystal structure of 5-methyl-2-nitraminopyridine N-oxide (5M) has been determined and its electronic absorption spectra in the solution have been investigated. In the solid, two monomeric proton-transferred (PT) units of 5M are perpendicularly located in the crystal lattice. They are connected by two intermolecular hydrogen bonds of different strength (O-H···N 2.647(3) and 2.695(3) Å). In the gas phase the same relative arrangement of both 5M (PT) monomers has been found. As results from semiempirical PM3-CI calculations (1214), the prototropic amino (H) [Formula: see text] imino (PT) equilibrium may occur in the solution. Assignment of experimental absorption bands to the calculated transition energies of both forms of 5M reveals that hydrogen bonded 5M (PT) dimers are dominant in cyclohexane while imino (PT) monomers seem to prevail in acetonitrile solution. The different character of electronic transitions and different relative arrangement of both monomers in amino (H) than in imino (PT) dimers are responsible for very low oscillator strengths and dipole moments of the former.Key words: crystal structure, methylated nitraminopyridine N-oxides, semiempirical PM3-CI computations, intermolecular hydrogen bonding.
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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 | 0.000 |
| 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 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".