The quantum chemical study of the reaction between chlorocarbonylsulfenyl chloride and benzamide
Bibliographic record
Abstract
Using a regioselectivity descriptor known as Fukui indices, this theoretical study examines the reactivity of cycloaddition processes of benzamide (PhCONH2) and chlorocarbonylsulfenyl chloride (ClCOSCl) at the level of base 6-311 G (d. p) by use of the DFT approach. Therefore, the attack of the sulfur atom on nitrogen and carbon on oxygen is kinetically more preferred than the assault of the sulfur atom on oxygen and carbon on nitrogen, as we have observed from our study. The electrophilic Δω difference between chlorocarbonylsulfenyl chloride and benzamide is 1.3726 eV. This indicates that the reaction under investigation has a polar nature (Δω > 1). on oxygen and carbon on nitrogen, as we have observed from our study. We have also studied the stereoselectivity and feasibility of these reactions from a thermodynamic and orbital point of view. The transition states of this reaction have been determined.
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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".