New Potential High-energy Materials: Oxadiaziridine, N2H2O. High-level Calculations
Document Type
Article
Publication Date
6-10-2005
Publication Title
Journal of Molecular Structure - THEOCHEM
Abstract
A recent suggestion that oxadiaziridine, N2H2O, might act as a potential high-energy density material prompts us to determine the enthalpies of formation and combustion of the two conformational isomers of this compound. As a fundamental measure of the reactivity of N2H2O, the proton affinity of both isomers was also determined. Gaussian-2, Gaussian-3, and two complete basis set methods were used.
Recommended Citation
Ball, D. W. New potential high-energy materials: Oxadiaziridine, N2H2O. High-level calculations. Journal of Molecular Structure: THEOCHEM 2005, 724, 19-23.
DOI
10.1016/j.theochem.2005.03.011
Volume
724
Issue
1-3
