Calculated Structure, Heats of Formation and Decomposition Energetics of 1,3-Dinitro,-1,3-Diazacyclobutane

Abstract

Using HF/6-31G* optimized geometries, the heat of formation of 1,3- dinitro-1,3-diazacyclobutane and the energetics of two possible decomposition reactions were computed by a non-local density functional procedure (deMon). Delta H f at 25 deg C is 351 cal/g; the N-NO2 dissociation energy is 36.6 kcal/ mole, and the activation barrier for symmetrical ring fragmentation is 44.2 kcal/mole.

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Document Details

Document Type
Technical Report
Publication Date
Dec 27, 1993
Accession Number
ADA274623

Entities

People

  • Dariush Habibollahzadeh
  • M. Edward Grice
  • Peter Politzer

Organizations

  • University of New Orleans

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Chemical Synthesis
  • Chemistry
  • Cyclic Hydrocarbons
  • Databases
  • Decomposition
  • Dissociation
  • Energetic Materials
  • Energy
  • Fragmentation
  • Frequency
  • Geometry
  • Heat Of Formation
  • Military Research
  • Physics
  • United States
  • United States Government

Fields of Study

  • Chemistry

Readers

  • Combustion science or combustion engineering.
  • Quantum Chemistry