Theoretical Prediction on the Synthesis Reaction Pathway of N₆ (<i>C</i>₂<i>_h</i>)

Abstract

The relevant part of the potential energy surface (PES) of reaction leading to N6 (C2h) synthesized from HN3 and N3F was investigated. The structures involved on the PES of N6 were optimized by hybrid density functional theory method. Relative energies were also calculated using coupled cluster single and doubles (CCSD) theory. The barrier height of the synthesis reaction pathway was predicted to be 27.0 kcal/mol at the level of CCSD/6-311++G**//B3LYP/6-311++G**. Because of the sizable barrier and exothermicity, the experimental synthesis of this compound is challenging, but perhaps feasible. The electron densities of these molecules on the PES were calculated, and the results agree with those of natural bond orbital (NBO) analysis. The calculation results provide the theoretical foundation of a suggestion for the experimental synthesis of N6 as a high energy density material.