Theoretical studies of some bimolecular reactions during the decomposition of CH3NO2: reactions between NO2 and nine intermediates.

ABSTRACT

Nitromethane (NM, CH3NO2) is a widely studied energetic material, and its decomposition mechanism attracts great interest. In this work, bimolecular reactions between NO2 and 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 NO2 loss during the decomposition of NM.