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The reaction of ethenol with triplet oxygen atom was investigated at the CCSD(T)/aug-cc-pVTZ//M06-2X/cc-pVTZ and CBS-QB3 level of theory. The multiwell multichannel potential energy surface (PES) was constructed. The rate constants were determined by using Master Equation/Rice–Ramsperger–Kassell–Marcus (ME/RRKM) method with Eckart tunnelling correction over a temperature range of 298–1200 K and a pressure range of 1–1000 torr. The  β- C-addition is the dominant channel at low temperature, while  α -C-addition is competitive with increasing temperature but still not dominant. Furthermore, formic acid (FA) is almost the entire product of  α -C-addition, but it is only a by-product in the ethenol + O( 3 P) system. Channel-producing products of CHOHCHO via  β- C-addition are the main channel and its branching ratio is 88.5% at 298 K. The rate constants of the total and main channels have a positive temperature dependence and no significant pressure dependence. The proposed rate constants can be used in the combustion and atmospheric model development for related systems.

Theoretical investigations on the reaction of ethenol with triplet oxygen atom