Density Functional Investigation of Some Decomposition Routes of Methyl Nitrate.

Abstract

Two density functional methods, B3/LYP/6-31+G(d) and B3/PW91/6-31G(d,p) have been used to investigate some possible decomposition pathways for methyl nitrate. Two likely ones were found to be (a) loss of NO2, followed by eventual rearrangement to H2C-OH, and (b) formation of H2C=O and HONO. The initial energy requirement for each process is about 40 kcal/mole, and the second is exothermic, delta H = -16 kcal/mole of H3CO-NO2. The B3/LYP procedure is found to underestimate the H3CO-NO2 and H3C-ONO2 dissociation energies by about 7 kcal/mole.

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Document Details

Document Type
Technical Report
Publication Date
Jul 05, 1996
Accession Number
ADA310827

Entities

People

  • Herman Krier
  • Jorge M. Seminario
  • M. C. Concha
  • M. Q. Brewster
  • Peter Politzer

Organizations

  • University of New Orleans

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Chemical Reactions
  • Chemistry
  • Computational Science
  • Decomposition
  • Dissociation
  • Energetic Materials
  • Energy
  • Esters
  • Experimental Data
  • Explosives
  • Ground State
  • Liquid Explosives
  • Military Research
  • Quantum Chemistry
  • United States
  • United States Government

Fields of Study

  • Chemistry

Readers

  • Organic Chemistry
  • Regression Analysis.