부산대학교 도서관

We have performed the calculations on the metal ion complexes of pentazole (N5-) and oxopentazole anions (N5O-) by using the ab initio and density functional theory (DFT) methods in the gas phase and in solution. Complexation energies and 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 in order to evaluate the kinetic stability of the clusters in the gas phase and in solution. In solution, the nitrogen clusters and the metal complexes are kinetically more stable than the corresponding structures in the gas phase, and the magnitude of stability on the metal-complexation is reduced in the gas phase, while the stability is preserved in solution.