Density Functional Theory Study on the Insertion Reaction Mechanism of Methylidyne with Ethanol

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.