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

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.

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Document Details

Document Type
Technical Report
Publication Date
Dec 01, 2008
Accession Number
ADA505993

Entities

People

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

Organizations

  • Engineer Research and Development Center

Tags

Communities of Interest

  • Counter IED
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Chemical Properties
  • Chemical Reactions
  • Chemical Synthesis
  • Chemistry
  • Computational Chemistry
  • Energetic Materials
  • Environment
  • Explosives
  • Heat Of Formation
  • Molecular Structure
  • Nitramines
  • Nitro Compounds
  • Physical Properties
  • Reactivities
  • Tnt
  • Water

Fields of Study

  • Chemistry

Readers

  • Agricultural Chemistry/Soil Science
  • Polymer Science and Technology
  • Systems Analysis and Design