Accession Number:

ADA505993

Title:

Common Trends in the Relationships Between Chemical and Physical Properties and Molecular Structure of Nitramine, Cage Nitramine, and Nitroaromatic Energetics

Descriptive Note:

Conference paper

Corporate Author:

ENGINEER RESEARCH AND DEVELOPMENT CENTER VICKSBURG MS

Personal Author(s):

• Qasim, Mohammad
• Uchimiya, Minori
• Gorb, Leonid
• Leszczynski, Jerzy
• Moore, Brett
• Taylor, Lyssa
• Middleton, Matthew

Report Date:

2008-12-01

Pagination or Media Count:

7.0

Abstract:

Chemical and physical properties of nitroaromatic and nitramine explosives were related to their molecular structure with the objective of predicting types, sites and rates of reactivity as well as prediction of transformation intermediate and final products, stability, and toxicity potential. Understanding these relationships is intrinsic to the development of computational chemistry CC protocols for basic research into new compounds as well as for specific applications to military sites. Our comparisons manifested new trends in fundamental relationships of these energetic compounds, including emergent compounds and their reactivities in the environment.

Descriptors:

• *PHYSICAL PROPERTIES
• *CHEMICAL PROPERTIES
• *NITRAMINES
• *MOLECULAR STRUCTURE
• COMPUTATIONAL CHEMISTRY
• RDX
• TNT
• CYCLIC COMPOUNDS
• TRANSFORMATIONS
• NITROGEN COMPOUNDS
• HMX
• AROMATIC COMPOUNDS
• REACTIVITIES
• TOXICITY
• MILITARY FACILITIES
• ENERGETIC PROPERTIES

Subject Categories:

• Inorganic Chemistry
• Atomic and Molecular Physics and Spectroscopy
• Ammunition and Explosives

Distribution Statement:

APPROVED FOR PUBLIC RELEASE