Title

Computational Study of the Structures and Properties of Aminonitroethane Molecules

Document Type

Article

Publication Date

5-30-2009

Publication Title

Journal of Molecular Structure - THEOCHEM

Abstract

As part of a series of studies of aminonitroalkanes, here we present density functional theoretical calculations on the properties of three symmetrically substituted aminonitroethane molecules: aminonitroethane, diaminodinitroethane and triaminotrinitroethane. Key data includes the energy content for combustion and decomposition reactions. Surprisingly, the greater the amount of substitution, the lesser the specific enthalpies of combustion but the greater the specific enthalpies of decomposition.

DOI

10.1016/j.theochem.2009.02.004

Volume

902

Issue

1-3