Electronic Structure Studies of High Energy Ionic Liquids (PREPRINT)

Abstract

New energetic ionic liquids are investigated as potential high energy density materials. Ionic liquids are composed of large, charge-diffuse cations, coupled with various (usually oxygen containing) anions. In this work, calculations have been performed on thetetrazolium cation with a variety of substituents. Density functional theory (DFT) with the B3LYP functional, using the 6-311G(d,p) basis set was used to optimize geometries. Improved treatment of dynamic electron correlation was obtained using second order perturbation theory (MP2). Heats of formation of the cation with different substituent groups were calculated using isodesmic reactions and Gaussian-2 calculations on the reactants. The cation was paired with oxygen rich anions ClO4(-), NO3(-), or N(NO2)2(-) and those structures were optimized using both DFT and MP2. The reaction pathway for proton transfer from the cation to the anion was investigated.

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Document Details

Document Type
Technical Report
Publication Date
Jan 18, 2006
Accession Number
ADA454752

Entities

People

  • Deborah D. Zorn
  • Jerry A. Boatz
  • Mark S. Gordon

Organizations

  • Air Force Research Laboratory

Tags

DTIC Thesaurus Topics

  • Air Force Research Laboratories
  • Chemical Compounds
  • Chemistry
  • Computational Chemistry
  • Computational Science
  • Density Functional Theory
  • Electrons
  • Energy
  • Geometry
  • High Energy
  • Hydrogen Bonds
  • Ionic Liquids
  • Melting Point
  • Molecular Dynamics
  • Molecular Physics
  • Perturbation Theory
  • Physical Chemistry

Fields of Study

  • Chemistry

Readers

  • Quantum Chemistry

Technology Areas

  • Microelectronics