Abstract
CH and C2H5OH are important species in the combustion system. The reaction mechanism between CH and C2H5OH was elucidated at the CCSD(T)//BHandHLYP/6-311+G(3df, 2p) level of theory. The results of quantum chemistry calculation showed that the CH free radical preferentially inserted the O-H and C-H bonds of CH2 and CH3 groups in the C2H5OH molecule. Meanwhile, the insertion of the CH radical into C-O and C-C bonds are much more difficult due to the high energy barriers. The main products of the reaction are: CH3CHCH2 + OH, CH3C(OH)CH2 + H, CH3CHO + CH3, CH3COCH3 + H, C2H4 + CH3O, CH2O + CH3CH2 and C2H4 + CH2OH. The geometries of the species and the heats of reaction at 0 K are in good agreement with the available experimental results. These results can provide guidance for future experimental work.
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