Theoretical study on the reaction of CH₃CHCl + NO₂

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.

Keywords:

• reaction mechanism
• potential energy surface (PES)
• 1-chloroethyl radical (CH₃CHCl)
• nitric dioxide (NO₂)

Acknowledgements

This work is supported by the Training Fund of NENU's Scientific Innovation Project (NENU-STC07016). We thank the referees for helpful comments.