Computational Evaluation of the Feasibility of Nitrating Precursors to C12N12O12

Abstract

In order to determine the feasibility of nitrating the immediate precursors of 1, we have computed the average local ionization energies on their surfaces and compared their minimum values to those of mono-, di- and trinitrobenzene. Our results indicate that there is a reasonable likelihood of being able to nitrate the precursors of 1. C12N12O12, Nitration, Average local ionization energies

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Document Details

Document Type
Technical Report
Publication Date
Oct 20, 1994
Accession Number
ADA285976

Entities

People

  • M. Edward Grice
  • Peter Politzer

Organizations

  • University of New Orleans

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Chemical Compounds
  • Chemistry
  • Electrons
  • Geometry
  • Governments
  • Ionization
  • Military Research
  • Molecules
  • Nitration
  • Precursors
  • Test And Evaluation
  • United States
  • United States Government

Readers

  • Analytical Chemistry
  • Computational Modeling and Simulation