Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (07): 612-616.doi: 10.3866/PKU.WHXB19970707

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AM1 Study on the Thermolyses Mechanism of TNAZ and Its Derivatives

Zhang Jiao-Qiang,Zhu Chun-Hua,Gong Xue-Dong,Xiao He-Ming   

  1. Xk'an Modern Chemistry Research Institute,Xian 710061|Nanjing University of Science and Technology,Nanjing 210094
  • Received:1996-12-23 Revised:1997-02-26 Published:1997-07-15
  • Contact: Xiao He-Ming

Abstract:

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 good 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.

Key words: TNAZ, AM1 method, Thermolysis mechanism, Activation energy