The Degree of Rotation Independence of Conjugation of S−N Bonds
Bibliographic record
Abstract
The electron delocalization in pi-electron systems is frequently described qualitatively by the concept of conjugation between formal double bonds separated by a formal single bond. In carbon compounds the optimum conjugation usually requires a rather strict, geometrical condition: the exact or near coplanarity of the participating carbon atoms. However, the geometrical conditions are much less strict for third-row atoms if the bonding involves valence-shell d orbitals. In some sulfur compounds, such as N-sulfonylsulfilimines, the conjugation is almost unaffected within large ranges of bond-rotation angles, which amounts to rotation-independent conjugation. On the basis of the indications of earlier, limited studies using only minimal basis set and no geometry optimization, in the more extensive present study Density Functional Theory B3LYP calculations using 6-31G basis set provide more reliable evidence for such flexible conjugation in some sulfur compounds and give an explanation for the experimentally observed interconversion of chiral conformers of N-sulfonylsulfilimines.
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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".