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首页> 外文期刊>Journal of molecular modeling >Theoretical study of the reaction mechanism of CH3NO2 with NO2, NO and CO: the bimolecular reactions that cannot be ignored
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Theoretical study of the reaction mechanism of CH3NO2 with NO2, NO and CO: the bimolecular reactions that cannot be ignored

机译：CH3NO2与NO2，NO和CO反应机理的理论研究：不可忽视的双分子反应

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摘要

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.
机译：有趣的含硝基炸药的分解引起了人们的兴趣。尽管长期以来，理论研究主要集中在单分子分解上，但双分子反应却很少受到理论关注。在本文中，我们从理论上研究了最简单的含硝基炸药硝基甲烷（CH3NO2）及其分解产物（如NO2，NO和CO）之间的双分子反应，该产物在CH3NO2的分解过程中很丰富。研究了B3LYP / 6-31G（d），B3P86 / 6-31G（d）和MP2 / 6-311 + G（d，p）的结构和势能面（PES），并使用CCSD精炼了能量（T）/ cc-pVTZ方法。量子化学计算表明，标题反应具有较小的屏障，可以与CH3NO2的初始分解反应相当或小于。考虑到它们的反应物在CH3NO2的分解过程中很丰富，我们认为双分子反应也很重要，值得进一步研究。此外，我们的计算表明，NO2可以被CH3NO2氧化为NO3自由基，这证实了Irikura和Johnson [（2006）J Phys Chem A 110：13974-13978]先前得出的结论：NO3的分解可以形成NO3自由基。硝胺炸药。

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