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.
Recommended Citation
Mathews, K. Y.; Ball, D. W. Computational study of the structures and properties of aminonitroethane molecules. Journal of Molecular Structure: THEOCHEM 2009, 902, 15-20.
DOI
10.1016/j.theochem.2009.02.004
Volume
902
Issue
1-3
