Classical Dynamics Studies of Unimolecular Decomposition of Nitromethane

Abstract

Classical trajectories are used to investigate the unimolecular decomposition of nitromethane on three model potential energy surfaces. The surfaces differ mainly in the barrier height for the isomerization of nitromethane to methyl nitrite (216.4, 55.1, and 47.6 kcal/mol). In addition to the two primary reactions observed by Wodtke, Hintsa, and Lee (1986), a third reaction was observed: CH3NO2 yields CH3ONO yields CH3 + NO2. The dynamics results also show that there are two mechanisms for isomerization of nitromethane to methyl nitrite: (a) a two-step process of dissociation of nitromethane of CH3 + NO2 and subsequent recombination of these radicals to form methyl nitrite and (b) a one-step process of concerted C-N bond breaking and C-O bond formation. Product energy distributions indicate that the products formed from C-N bond scission in nitromethane and C-O bond scission in methyl nitrite are indistinguishable.

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Document Details

Document Type
Technical Report
Publication Date
Feb 01, 1991
Accession Number
ADA232867

Entities

People

  • Betsy M. Rice
  • Donald L. Thompson

Organizations

  • Ballistic Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Engineering
  • Chemical Reactions
  • Chemistry
  • Decomposition
  • Dissociation
  • Dynamics
  • Energy
  • Engineering
  • First Principles Calculations
  • Isomerization
  • Military Research
  • Molecular Dynamics
  • Nitrogen Oxides
  • Physics
  • Potential Energy
  • Trajectories
  • Two Dimensional

Fields of Study

  • Chemistry

Readers

  • Combustion science or combustion engineering.
  • Organic Chemistry
  • Rocket Propulsion.