Energy of the O-NO2 bond dissociation and the mechanism of the gas-phase monomolecular decomposition of aliphatic alcohol nitroesters

The equilibrium geometrical parameters, enthalpies of the formation of compounds and radicals, and the dissociation energies of the O-NO2 bond for nitroesters of mono- and polyatomic aliphatic alcohols have been determined by the density functional B3LYP method. The basic tendencies in the changes of parameters of the geometrical and electronic structure of molecules, enthalpies of the formation and dissociation energies have been analyzed. Various mechanisms of the initial event of the gas-phase decomposition of nitroesters of mono-and polyatomic aliphatic alcohols have been studied. (C) 2004 Elsevier B.V. All rights reserved.