A Computational Study of the Ozonolysis of Phenanthrene
Bibliographic record
Abstract
A computational study of the ozonolysis of phenanthrene has been carried out using DFT methods (B3LYP and M06-2X).The reaction mechanism for the ozonolysis was studied in both gas phase and in solution, using the polarizable continuum solvation model.The structures for all proposed reaction mechanisms were optimized using M06-2X and B3LYP methods with 6-31G(d), 6-31+G(d), and 6-31G(2df,p) basis sets.In solution, all structures were optimized using B3LYP/6-31+G(d,p) and polarizable continuum solvation model.Six different mechanistic pathways were explored for the ozonolysis of phenanthrene that forms aldehyde compounds.The activation energy of the formation of the primary ozonide intermediate in pathway A is 13 kJ mol -1 in the polarizable continuum model with the B3LYP/6-31+G(d,p) method.This reaction is followed by a dissociation into a zwitterionic Criegee intermediate with an activation energy of 76 kJ mol -1 in polarizable continuum model with B3LYP/6-31+G(d,p).Furthermore, the nucleophilic addition reactions of methanol to the Criegee intermediate have been studied along two pathways, B1 and B2.The water-mediated mechanism for pathways B2 and C2, where the water molecule acts as a mediator through a 1,5-proton shift, dropped the activation barriers by 18 and 26 kJ mol -1 , respectively, based on B3LYP/6-31G(2df,p) method.The solvation model (polarizable continuum) reduces the energy barriers for all pathways except for the reaction of methanol with the Criegee intermediate.This study provides an insight into understanding the mechanism of transformation of this pollutant into non-toxic compounds.
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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 | 0.000 | 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 | 0.002 | 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".