Theoretical study on pyrolysis and sensitivity of energetic compounds. (2) Nitro derivatives of benzene

Abstract The UHF-SCF-AM1 method has been employed to study the pyrolysis mechanism and impact sensitivity of nitro derivatives of benzene. Potential energy curves, transition states and activation energies of seven pyrolysis initiation reactions (homolysis of CNO 2 bond into radicals) have been obtained here first. The molecular geometries of reactants, transition states and products of the seven reactions were fully optimized. It is found that there is a good linear relationship between the activation energies and bond orders of the weakest bond CNO 2 in the molecule of each reactant. The linear correlation coefficient is 0.996. This result gives “the principle of the smallest bond order” powerful support and shows that the activation energy can also be used as a dynamic criterion of impact sensitivity.