Theoretical Stude on Stability of Metal Complexes of Pentazole and Oxopentazole Anions

초록

Among many polynitrogen compounds, pentazole anion(N5-) has received considerable attention as a promising high energy density material(HEDM) because of the large bond energy and aromaticity of the pentazole anion. Oxopentazole anion(ON5-) is also expected to be a HEDM candidate on the theoretical computations. We have performed the calculations on the metal ion complexes of pentazole anions by using the density functional theory (DFT) methods in the gas phase and in soiltion. Complexation energies and the Gibbs energies were estimated, and the structures corresponding to local and global minima were also reported, In addition, the transition structures along the decomposition pathways of the metal-complexed nitrogen clusters were characterized to evaluate the kinetic stability of the clusters in the gas phase and in solution. In general, the nitrogen clusters and the metal complexes in solution are kinetically more stable than the corresponding structures in the gas phase, and the magnitude of stability of the metal-complexation is reduced in the gas phase.