Abstract
The mechanism of the reaction of Methylidyne Radical (CH) with acetaldehyde (CH3CHO) has been investigated using CBS-QB3//B3LYP/aug-cc-pVTZ method. The initial CH+CH3CHO reaction is a barrierless process, forming a linear intermediate, CH3CHOCH, which can be converted into several products. The microscopic mechanism recommended by the present study not only identifies the products observed by previous experimental studies but also explains the isotopic effects (CH/CCD) observed experimentally. In view of the calculated energies, C2H5+CO is the most exothermic product pair, additionally, the energy barrier of this product channel is the lowest. Concerning the hydrogen elimination channel, acrolein (CH2CHCHO) and methylketene (CH3CHCO) are preferable co-products. Furthermore, a new product channel, C2H3+CH2O, has been discovered.
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