Stability of High-Energy N₁₄H₄²⁺ Ion and the Effects of Carbon and Halogen Substitution

Abstract

Previous studies of oxygen addition into an N12 cage framework revealed the possibility of stable high-energy density materials (HEDM) resulting from such additions. In the current study, nitrogen addition into N12 is studied as a means of generating stable HEDM. Nitrogen addition into N12 is shown to yield an N14H4(2+) ion, which is examined by theoretical calculations to determine its stability with respect to dissociation. Other variations on this ion are generated by substituting carbon for nitrogen and/or halogens for hydrogen. The cage structures will be compared with respect to stability, and factors that enhance stability will be discussed.

Computational Aspects of Nitrogen-Rich HEDMs

“…A successful demonstration of the ability of theory to predict stability of such compounds is given by Dixon et al [183], in which high-level quantum mechanical calculations [CCSD(T)] indicated that N 5 + N 3 -and N 5 + N 5 -salts are not stable; these results were subsequently confirmed by experiment. Theory has also been used to computationally engineer structures to enhance stability through the addition of non-nitrogen atoms [184][185][186][187][188][189][190][191]. All of these studies have the potential to aide in the selection of the most promising all nitrogen molecular system for synthesis.…”