Computational Studies of Energetic Organic Molecules
Abstract
We discuss first-principles calculations that have been carried out for organic energetic molecules of the following types: (a) nitroaromatics; (b) aliphatic and alicyclic nitramines; (c) highly strained cagelike systems; and (d) high-nitrogen-content molecules. Our scope includes both ab initio molecular orbital methods and also density functional procedures, with a specific emphasis on the understanding of factors influencing shock/impact sensitivities and relative stabilities. For each class of compounds mentioned above, we discuss structural and electronic properties, followed generally by a review of calculations relating to the decompositions of some specific members of these classes. Our discussion of sensitivity and its relationship to molecular properties focuses upon general correlations that exist within separate categories of compounds, e.g. nitroaromatics and nitramines, and upon exceptions to these relationships which suggest that other factors may play key roles in specific instances. In the area of high-nitrogen-content molecules, the presence of localized N-N bonds appears to be a factor favoring instability/high sensitivity.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 27, 1993
- Accession Number
- ADA274726
Entities
People
- Jane S. Murray
- Peter Politzer
Organizations
- University of New Orleans