Abstract
In order to minimize unintentional detonation, munitions researchers have focused on the development of chemical compounds that are insensitive to external stimuli while maintaining their effectiveness. Although these compounds, known as high-performance insensitive munition compounds, are promising in terms of potency and stability, their environmental impacts have either not been fully understood or are yet to be investigated. In the present research, we have performed a quantum chemical investigation on electronic structures and properties of an insensitive munition compound 4,6-bis(nitroimino)-1,3,5-triazinan-2-one (DNAM). The density functional theory using the B3LYP and M06-2X functionals and MP2 methodology were used for geometry optimization of various tautomeric forms of DNAM. The effect of bulk water solution was evaluated using the conductor-like polarizable continuum model and the density-based solvation model. Ionization potentials, electron affinities, redox properties, and pKa values were also computed and compared with the available experimental data. These physical and chemical properties of DNAM have been discussed with regard to the varying tautomeric forms in which DNAM can exist.
Recommended Citation
K. M. Pittman et al., "Computational Investigation on Electronic Structures and Properties of 4,6-Bis(Nitroimino)-1,3,5-Triazinan-2-One: An Insensitive Munition Compound," Journal of Physical Chemistry A, vol. 123, no. 16, pp. 3504 - 3509, American Chemical Society, Apr 2019.
The definitive version is available at https://doi.org/10.1021/acs.jpca.9b00736
Department(s)
Chemistry
International Standard Serial Number (ISSN)
1520-5215; 1089-5639
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2024 American Chemical Society, All rights reserved.
Publication Date
25 Apr 2019
PubMed ID
30920835
Comments
National Science Foundation, Grant 1664998