| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5393101 | Computational and Theoretical Chemistry | 2015 | 8 Pages |
â¢Five pathways to produce different products have been studied for the reactions of CH2OO with CH3CHO theoretically.â¢The results show that the feasible reaction channels are Pathways A, B or C.â¢This study can explain the formation mechanism of the experimental products.
The detailed potential energy surface for the reactions of Criegee intermediate (CI, CH2OO) with acetaldehyde (CH3CHO) has been investigated at CCSD(T)/AUG-cc-pVTZ//B3LYP/6-311++G(2d,2p) level of theory. The results show that the feasible products are HCHOÂ +Â CH3COOH, HCOOHÂ +Â CH3CHO or HCHOÂ +Â CH3CHOO obtained by different channels. These studies can explain the mechanism of the formation of the products obtained by the experiment.
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