Pentazole-Based Energetic Ionic Liquids: A Computational Study (Preprint)

Abstract

The structures of protonated pentazole cations (RN5H+), oxygen-containing anions such as N(NO2)2-, NO3-, and ClO4-, and the corresponding ion pairs are investigated by ab initio quantum chemistry calculations. The stability of the pentazole cation is explored by examining the decomposition pathways of several monosubstituted cations (RN5H+) to yield N2 and the corresponding azidinium cation. The heats of formation of these cations, which are based on isodesmic (bond type conserving) reactions, are dependent on the nature of the substituents. The proton transfer reaction from the cation to the anion is investigated.

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Document Details

Document Type
Technical Report
Publication Date
Aug 17, 2006
Accession Number
ADA467750

Entities

People

  • Ian S. Pimienta
  • Jerry A. Boatz
  • Mark S. Gordon
  • Sherrie Elzey

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force Research Laboratories
  • Azoles
  • Calorific Value
  • Chemical Stability
  • Chemical Synthesis
  • Chemistry
  • Computer Simulations
  • Decomposition
  • Electrons
  • Energy
  • Heat Of Activation
  • Heat Of Formation
  • Ionic Liquids
  • Molecular Dynamics
  • Numbering Systems
  • Physical Chemistry
  • Quantum Chemistry

Fields of Study

  • Chemistry

Readers

  • Quantum Chemistry

Technology Areas

  • Quantum Computing