Pentazole-Based Energetic Ionic Liquids: A Computational Study (Preprint)
AIR FORCE RESEARCH LAB EDWARDS AFB CA SPACE AND MISSILE PROPULSION DIV
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The structures of protonated pentazole cations RN5H, oxygen-containing anions such as NNO22-, 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.
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy