Computational Investigation of the Structures and Relative Stabilities ofAmino/Nitro Derivatives of Ethylene

摘要

Eight amino and/or nitro derivatives of ethylene have been investigatedcomputationally at the density functional B3P86/6-31+G** level. The molecular geometries and relative stabilities reflect the varying roles of push-pull electronic delocalization and intramolecular hydrogen bonding. The same two factors affect, to varying extents, the computed C-NO2 and C-NH2 bond dissociation energies, which are also presented, as are the heats of formation, vaporization and sublimation of the three diaminodinitroethylenes. The potential of the latter as energetic compounds is briefly discussed.