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Density Function Theory Study on the Mechanisms of Decomposition of HONO Elimination Reactions of 1,3,3-Trinitroazetidine
Author(s): 
Pages: 166-170
Year: Issue:  2
Journal: TRANSACTIONS OF BEIJING INSTITUTE OF TECHNOLOGY

Keyword:  TNAZHONO反应机理密度泛函理论;
Abstract: 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.
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