Molecular Structure Determines Chemical Reactivities and, Thus, Transformation Pathways

Abstract

Structural reactivities of a nitroaromatic and heterocyclic nitramines were compared under selected reaction conditions, with 2,4,6- trinitrotoluene (TNT) as the exemplar of nitroaromatic; hexahydro-1,4,5-trinitro-1,3,5- triazine (RDX) and octahydro-1,3,5-tetranitro- 1,3,5,7-tetrazocine (HMX) exemplifying the heterocyclic nitramine; and 2,4,6,8,10,12- hexanitrohexaazoisowurtzitane representing cage heterocyclic nitramine explosives. The hypothesis that molecular structure determines chemical reactivities and transformations was supported through a combination of computational chemistry (CC) and spectroscopic techniques. This combination of predictive and analytical tools addresses the DoD need for fast and accurate techniques to assess environmental transport and impact of toxicity.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2006
Accession Number
ADA481237

Entities

People

  • Jerzy Leszczynski
  • Leonard Gorb
  • Mohammad Qasim
  • Patricia Honea

Organizations

  • Engineer Research and Development Center

Tags

Communities of Interest

  • Biomedical
  • Human Systems

DTIC Thesaurus Topics

  • Abstracts
  • Aromatic Compounds
  • Chemical Compounds
  • Chemical Synthesis
  • Chemistry
  • Density Functional Theory
  • Environment
  • Explosives
  • Free Radicals
  • Heat Of Formation
  • Materials
  • Molecular Structure
  • Nitramines
  • Organic Chemistry
  • Reactivities
  • Spectra
  • Tnt

Fields of Study

  • Chemistry

Readers

  • Agricultural Chemistry/Soil Science
  • Quantum Chemistry
  • Systems Analysis and Design