1,3,3-三硝基氮杂环丁烷及其衍生物的热解机理的AM1研究

用ＳＣＦ－ＭＯ－ＡＭ１方法计算研究了１，３，３－三硝基氮杂环丁烷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，均裂该建所需活化能较低，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。

AM1 Study on the Thermolyses Mechanism of TNAZ and Its Derivatives

SCF-MO-AM1 method has been employed to investigate the molecular geometries,electronic structures and thermolyses mechanism of 1,3,3-trinitro-azocyclobutane(TNAZ)and itsthree derivatives.It is found that the Wiberg bond orders of C-N bonds connecting with gemdinitro in these compounds are relatively smaller, and therefore, homolysis by breaking these bondsrequires relatively low activation energies, and is probably the predominant initial reaction of thermolysis. A good linear relationship exists between the Wiberg bond orders of C-NO2 bonds of fourtitled compounds and the activation energies of the reaction of breaking this bond. The correlationcoefficient is 0.99.