THEORETICAL STUDY OF THE REGIOSELECTIVITY OF THE ADDITION OF THE TRIPLET OXYGEN ATOM TO UNSYMMETRICAL SUBSTITUTED ALKENES
Bibliographic record
Abstract
A theoretical study of the reactivity and regioselectivity of the addition of the triplet oxygen atom O(3P) to a series of unsymmetrical substituted alkenes has been performed at the PMP2/6-311++G (d,p) level of theory. Two reaction pathways, namely, the addition to the substituted carbon atom (α-site) and addition to the non-substituted carbon atom (β-site), have been studied. Our calculations show that the β-addition products are kinetically more favored; whereas the α-addition products are found to be thermodynamically more stable. The regioselectivity (α vs. β) of the addition of the O(3P) to the carbon–carbon double bond is predicted by means of the relative energies of the localized transition states and also by the calculation of spin densities of the3ππ* states of reactants and Fukui indices corresponding to the radical attack to alkenes. Our calculations are in good agreement with experimental outcomes.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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 source (direct Gemma or distilled Codex), 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".