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Article
Computational Study of the Structures and Properties of Aminonitroethane Molecules
Journal of Molecular Structure - THEOCHEM
  • Kelly Y. Mathews, Cleveland State University
  • David W. Ball, Cleveland State University
Document Type
Article
Publication Date
5-30-2009
Disciplines
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
Citation Information
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.