Insensitive High Explosives - A Computational Study
Abstract
In this final report we summarize our computational efforts addressing the thermal decomposition of 3-nitro-1,2,4-triazol-5-one (NTO) and hexahydro-1,2,3-trinitro- 1,3,5 triazine (RDX), These efforts expand our earlier work on the common explosive 2,4,6-trinitrotoluene (TNT), which has been described in Report AL-TR-9O-OO4 (32 pages). We also report on the dimethylnitramide (rMNA) decomposition, bonding properties of bridged hydrogens, and a superacid solvation model. Tautomcrism is the common thread in the studies on NTO and RDX, which are summarized in sections 1 and 2, respectively. In section 6 we expand the earlier reported imine - enamine, keto - enol, and nitro - sci-nitro, tautomerisms with the nitroso - oxime tautomerism using GZ theory with specific inclusion of the effects of solvent molecules. Isotope effects are often used as indicator of the decomposition mechanism for the expulsio% of nitro groups. Hence, we report the douterium kinetic isotope effects for decom- position of dimethylnitramine using denstry functional theory. This is summarized in section 3. Superncid initiated electrophilic nitrstions reactions are intriguing processes, which are, however, not modeled conveniently because of soivation (pro- tonation)effects. Therefore, we developed a computational model that determines
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1997
- Accession Number
- ADA345380
Entities
People
- Loop Lammertsma
Organizations
- University of Alabama at Birmingham