Theoretical investigation of some <i>N</i>-nitrosodiphenylamine biological molecules — A natural bond orbital (NBO) study
Bibliographic record
Abstract
Theoretical study of several N-nitrosodiphenylamine biological molecules has been performed using quantum computational ab initio RHF and density functional B3LYP and B3PW91 methods with 6–311G++(d,p) basis set. Geometries obtained from density functional theory (DFT) calculations were used to perform Natural bond orbital (NBO) analysis. The p characters of two nitrogen natural hybrid orbitals (NHOs) σ N3−N2 increase with increasing σ p values of the substituents on the benzene, which results in a lengthening of the N3–N2 bond. The p characters of oxygen NHO σ O1−N2 and nitrogen NHO σ O1−N2 bond orbitals decrease with increasing σ p values of the substituents on the benzene, which results in a shortening of the N2=O1 bond. It is also noted that decreased occupancy of the localized σ N3−N2 orbital in the idealized Lewis structure, or increased occupancy of [Formula: see text]of the non-Lewis orbital, and their subsequent impact on molecular stability and geometry (bond lengths) are also related to the resulting p character of the corresponding nitrogen NHO of σ N3−N2 bond orbital.
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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 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.007 | 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".