An Ab Initio Study of Potential Energy Surfaces for N8 Isomers

摘要: The potential energy surfaces and the nature of transition structures for decomposition three N8 isomers (octaazapentalene, azidopentazole, diazidodiimide) into 4 N2 are investigated using ab initio methods. These all high-energy species, relative to molecular nitrogen, but much lower in than previously studied cubic structure. Second-order perturbation theory (MP2) predicts that dissociation octaazapentalene proceeds via isomerization a linear molecule. reaction azidopentazole prefers ring breaking, at cost less 20 kcal/mol, breaking bond side chain. cis isomer diazidodiimide is found be slightly more stable trans highest levels used here. coupled cluster (CCSD(T)) barrier computed about kcal/mol. This only marginally sufficient make this high density molecule metastable.