Molecular Mechanics Calculations for Nitro and Amino Substituted Conjugated Systems Containing Oxygen and Nitrogen
Abstract
The Army is interested in developing new energetic materials which are highly resistant to initiation by heat and shock. Some of the most stable energetic materials known to man can be characterized as nitroaromatics. However, molecules like TNT and TATB do not have enough energy to make good propellants. One way to increase the energy of a molecule is to achieve a more favorable oxygen balance. Thus it would seem reasonable to consider aromatic systems which incorporate oxygen or nitrogen into the aromatic ring. Nitro and amino substituted pyridines, diazines, triazines, tetrazines, pyrroles and furans are investigated. First the heat of formation for these new materials is computed using additivity rules and an estimate of the propellant performance is made. Then the method of molecular mechanics is used to calculate the structure and properties of the various isomers of these molecules. It is found that nitro groups placed next to each other increases the steric energy while an amine group placed between nitro groups stabilizes the system. Diamiontrinitropyridine seems to be particularly attractive candidate molecule for use in low vulnerability propellants.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 01, 1991
- Accession Number
- ADA233928
Entities
People
- T. Vladimiroff
Organizations
- United States Army Armament Research, Development and Engineering Center