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Theoretical Study on Pyrolysis and Sensitivity of Energetic Compounds. Part I: Simple model molecules containing NO 2 Group
Author(s) -
Heming Xiao,
Jianfen Fan,
Xuedong Gong
Publication year - 1997
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.19970220612
Subject(s) - nitromethane , chemistry , nitro , molecule , pyrolysis , computational chemistry , radical , standard enthalpy of formation , activation energy , explosive material , organic chemistry , alkyl
UHF (Unrestricted Hartree‐Fock) Molecular Orbital calculations have been first performed for studying the pyrolysis mechanism of five compounds (nitromethane, methyl nitrate, nitroamine, methyl nitroamine and dimethyl nitroamine) containing NO 2 group as the simple models of organic explosives by using PM3 and AM1 methods. The potential energy curves and activation energies of the five pyrolysis reactions (into radicals) have been obtained. The activation energies are consistent with the experimental impact sensitivity of these three kinds of explosives: C‐nitro < N‐nitro < O‐nitro compounds. It is found that there is a parallel linear relationship between the bond orders of NNO 2 bond in the molecules of three nitroamine compounds and the activation energies of their initiation reactions breaking NNO 2 bond. The obtained correlation coefficients between bond orders and activation energies from PM3 and AM1 calculations are 0.9962 and 0.9999, respectively.