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

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.
Submitted for publication in the Journal of Physical Chemistry. Sponsored in part by AFOSR.