Citation: Zhang Jiao-Qiang, Zhu Chun-Hua, ng Xue-Dong, Xiao He-Ming. AM1 Study on the Thermolyses Mechanism of TNAZ and Its Derivatives[J]. Acta Physico-Chimica Sinica, 1997, 13(07): 612-616. doi: 10.3866/PKU.WHXB19970707
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（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．
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关键词:
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1,3,3-三硝基氮杂环丁烷
- / AM1法
- / 热解机理
- / 活化能
English
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 its three 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 bonds requires relatively low activation energies, and is probably the predominant initial reaction of thermolysis. A od linear relationship exists between the Wiberg bond orders of C-NO2 bonds of four titled compounds and the activation energies of the reaction of breaking this bond. The correlation coefficient is 0.99.
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Key words:
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TNAZ
- / AM1 method
- / Thermolysis mechanism
- / Activation energy
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