Computational Investigation of the Structures and Relative Stabilities of Amino/Nitro Derivatives of Ethylene
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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Eight amino andor nitro derivatives of ethylene have been investigated computationally at the density functional B3P866-31G 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.
- Organic Chemistry
- Physical Chemistry