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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 shu

AM1 Study on the Thermolyses Mechanism of TNAZ and Its Derivatives

1.
Xk'an Modern Chemistry Research Institute,Xian 710061

Received Date: 23 December 1996
Available Online: 15 July 1997

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.
- TNAZ,
- AM1 method,
- Thermolysis mechanism,
- Activation energy
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