Theoretical study on the reaction mechanisms of H X CN (X =1,2) with nitrate radical

Abstract: Nitrate radical (NO3) is reported to be one of the initial decomposition products of RDX, while it has never been detected in experiment studies. This study for the first time theoretically investigated the reactions of H X CN (X =1,2) with NO3 by computational chemistry methods. The calculated results demonstrate that the barrier height of H abstraction reaction of H2CN with NO3 is close to 0kcalmol−1, implying that the reaction may be responsible for the disappearance of NO3 during the decomposition process of RDX. The study encourages further experimental investigation in future. [Copyright &y& Elsevier]