论文部分内容阅读
用SCP－MO－AM1方法计算研究了1，3，3－三硝基氮杂环丁烷（TNAZ）和它的三个衍生物的分子几何构型、电子结构和热解机理．分子中连结偕二硝基的两个C－N键级较小，均裂该键所需活化能较低，可能是优先发生的主要热解引发反应．四个标题物均裂该键的活化能（Ea）和该键的Wiberg键级之间存在良好的线性关系，线性相关系数为0．99．
The molecular geometry, electronic structure and pyrolysis mechanism of 1,3,3-trinitroazetidine (TNAZ) and its three derivatives were calculated using the method of SCP-MO-AM1. The two C-N bonds that link the gem dinitro group in the molecule are relatively small. The lower activation energy required to split the bond may be the predominant pyrolytic initiation reaction. There was a good linear relationship between the activation energy (Ea) of the bond and the Wiberg bond level of the bond, with a linear correlation coefficient of 0.99.