caa a22 4500 605510792 CHVBK 20210128100647.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00894-014-2568-y doi (NATIONALLICENCE)springer-10.1007/s00894-014-2568-y Theoretical study of the reaction mechanism of CH3NO2 with NO2, NO and CO: the bimolecular reactions that cannot be ignored [Elektronische Daten] [Ji-Dong Zhang, Li-Hua Kang, Xin-Lu Cheng] The intriguing decompositions of nitro-containing explosives have been attracting interest. While theoretical investigations have long been concentrated mainly on unimolecular decompositions, bimolecular reactions have received little theoretical attention. In this paper, we investigate theoretically the bimolecular reactions between nitromethane (CH3NO2)—the simplest nitro-containing explosive—and its decomposition products, such as NO2, NO and CO, that are abundant during the decomposition process of CH3NO2. The structures and potential energy surface (PES) were explored at B3LYP/6-31G(d), B3P86/6-31G(d) and MP2/6-311 + G(d,p) levels, and energies were refined using CCSD(T)/cc-pVTZ methods. Quantum chemistry calculations revealed that the title reactions possess small barriers that can be comparable to, or smaller than, that of the initial decomposition reactions of CH3NO2. Considering that their reactants are abundant in the decomposition process of CH3NO2, we consider bimolecular reactions also to be of great importance, and worthy of further investigation. Moreover, our calculations show that NO2 can be oxidized by CH3NO2 to NO3 radical, which confirms the conclusion reached formerly by Irikura and Johnson [(2006) J Phys Chem A 110:13974-13978] that NO3 radical can be formed during the decomposition of nitramine explosives. Springer-Verlag Berlin Heidelberg, 2015 NO3 nationallicence NO2 nationallicence Nitromethane nationallicence Pyrolysis nationallicence Reaction nationallicence Zhang Ji-Dong Key Laboratory of Ecophysics and Department of Physics, School of Science, Shihezi University, 832003, Shihezi, People's Republic of China aut Kang Li-Hua College of Chemistry and Chemical Engineering, Shihezi University, 832003, Shihezi, People's Republic of China aut Cheng Xin-Lu Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-6 1610-2940 21:1<1 2015 21 894 https://doi.org/10.1007/s00894-014-2568-y text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2568-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Ji-Dong Key Laboratory of Ecophysics and Department of Physics, School of Science, Shihezi University, 832003, Shihezi, People's Republic of China aut NATIONALLICENCE 700 1- Kang Li-Hua College of Chemistry and Chemical Engineering, Shihezi University, 832003, Shihezi, People's Republic of China aut NATIONALLICENCE 700 1- Cheng Xin-Lu Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-6 1610-2940 21:1<1 2015 21 894