Theoretical studies on the metal ion complexation of pentazole and oxopentazole anion

초록

Among the many polynitrogen compounds, pentazole anion has received considerable attention as promising high energy density materials (HEDM) because of the large bond energy and the aromaticity of the pentazole anion (N5 -). We have performed the computation on the metal ion complexation of nitrogen clusters such as pentazole and oxopentazole by using ab inito and density functional theory (DFT) calculations in the gas phase and in polar solution. Theoretical complexation energies, enthalpies and free energies are estimated, and the structures corresponding to local and global minimum are also reported. In addition, the transition structures along the decomposition pathway to (O)-N3 - + N2 molecules were characterized in order to discuss the kinetic stability of the metal-nitrogen clusters.