Abstract
The detailed reaction mechanism of 1-chloroethyl radical with NO2 is investigated theoretically. The results show that the title reaction is more favourable on the singlet potential energy surface than on the triplet one. For the singlet PES of CH3CHCl + NO2, it is shown that the CH3CHCl radical can react with NO2 to barrierlessly generate adduct a (H3CHClCNO2), b1 (H3CHClCONO-trans), and b2 (H3CHClCONO-cis), respectively. A total of six energetically reaction pathways and ten products are found. However, the most competitive path way is P1 (CH3CHO + ClNO), which can further dissociate to give P6 (CH3CHO + Cl + NO) and P2 (CH3CClO + HNO). The present results can lead to a deep understanding of the mechanism of the title reaction and may be helpful for understanding the halogenated ethyl chemistry.
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