Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

5-2006

Journal or Book Title

Journal of Physical Chemistry B

Volume

110

Issue

23

First Page

11110

Last Page

11119

DOI

10.1021/jp060854r

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 the tetrazolium 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.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry B 110 (2006): 11110, doi:10.1021/jp060854r. Copyright 2006 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS