Computational Investigation on Electronic Structures and Properties of 4,6-Bis(Nitroimino)-1,3,5-Triazinan-2-One: An Insensitive Munitions Compound

Pittman, Katarina M. (2018) Computational Investigation on Electronic Structures and Properties of 4,6-Bis(Nitroimino)-1,3,5-Triazinan-2-One: An Insensitive Munitions Compound. Undergraduate thesis, under the direction of Gregory S. Tschumper from Chemistry and Biochemistry, University of Mississippi.

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Abstract

In order to minimize unintentional detonation, current munitions research has focused on the development of chemical compounds that are insensitive to external stimuli whilst maintaining their effectiveness. While these compounds, known as high performance in- sensitive munitions compounds, are promising in terms of potency and stability, their envi- ronmental impacts have either not been fully understood or are yet to be investigated. In the present research, we have performed a computational chemistry 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-polarizable calculation model (CPCM) and the SMD solvation model. Ioniza- tion potential, electron affinity, redox properties, and pKa values were also computed and were compared with the available experimental data. It was revealed that DNAM can exist in different tautomeric forms. Different physical and chemical properties of DNAM will be discussed.

Item Type: Thesis (Undergraduate)
Creators: Pittman, Katarina M.
Student's Degree Program(s): B.S. in Chemical Engineering
Thesis Advisor: Gregory S. Tschumper
Thesis Advisor's Department: Chemistry and Biochemistry
Institution: University of Mississippi
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Depositing User: Katarina Pittman
Date Deposited: 14 May 2018 19:40
Last Modified: 14 May 2018 19:40
URI: http://thesis.honors.olemiss.edu/id/eprint/1194

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