Theoretical studies of some bimolecular reactions during the decomposition of CH3NO2: reactions between NO2and nine intermediates.
Nitromethane (NM, CH3NO2) is a widely studied energetic material, and its decomposition mechanism attracts great interest. In this work, bimolecular reactions between NO2and nine intermediates generated during the decomposition of NM were investigated by computational chemistry methods. The mechanisms of the reactions were analyzed. The results revealed that these reactions possess small barriers and can easily occur, so they may be responsible for NO2loss during the decomposition of NM.
Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, Yili Normal University, Yining, 835000, People's Republic of China. lzzjd@126.com.|Key Laboratory of Ecophysics and Department of Physics, School of Science, Shihezi University, Shihezi, 832000, People's Republic of China. lzzjd@126.com.
Ji-Dong
JD
Zhang
Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, Yili Normal University, Yining, 835000, People's Republic of China.
Li-Li
LL
Zhang
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, People's Republic of China.
Xin-Lu
XL
Cheng
NO2; Nitromethane; Pyrolysis; Reaction