Effect of Boron Clusters on the Ignition Reaction of HNO₃ and Dicynanamide-Based Ionic Liquids

Many ionic liquids containing the dicynamide anion (DCA^-, formula N(CN)₂^-) exhibit hypergolic ignition when exposed to the common oxidizer nitric acid. However, the ignition delay is often about 10 times longer than the desired 5 ms for rocket applications, so that improvements are desired. Experiments in the past decade have suggested both a mechanism for the early reaction steps and also that additives such as decaborane can reduce the ignition delay. The mechanisms for reactions of nitric acid with both DCA^- and protonated DCAH are considered here, using accurate wave function methods. Complexation of DCA^- or DCAH with borane clusters B₁₀H₁₄ or B₉H₁₄^- is found to modify these mechanisms slightly by changing the nature of some of the intermediate saddle points and by small reductions in the reaction barriers.