【摘要】 用密度泛函理论B3LYP/6-31+G(d,p)方法对1,3,3-三硝基氮杂环丁烷(TNAZ)的五中心消去反应机理进行了理论研究.计算发现了两个不同的HONO消去反应途径,得到了这两个反应途径中反应物、过渡态和中间产物的平衡构型、谐振频率、能量及零点能.计算结果表明两个HONO消去热分解途径可以相互竞争,并预测该途径是固体TNAZ热分解的重要途径之一.更多还原

【Abstract】 Decomposition mechanisms of HONO elimination reactions of 1,3,3-trinitroazetidine(TNAZ) are investigated using density function theory(DFT).Two difference HONO elimination channels are acquired.The structure,frequencies,energies and zero-point-energy of reactant,transition-states and intermediates are calculated using B3LYP/6-31+G(d,p)level of theory.The calculated barrier heights of HONO elimination reaction are close to the active energy of TNAZ decomposition in solid state.Two HONO elimination channels may compete with each other.The HONO elimination reaction paths are predicted to be important for the decomposition of TNAZ in solid state.更多还原