Abstract
Equilibrium geometries, energies, and vibrational frequencies for eight N 11 isomers with low spin have been calculated at the HF/6-31G*, B3PW91/6-31G*, B3LYP/6-31G*, and MP2/6-31G* levels of theory. The results suggest that pentazole ring remains a fundamental stable structural unit in odd-numbered nitrogen cluster N 11. The thermodynamically most stable N 11 isomer is the C 2 symmetric structure 1 consisting of two aromatic pentazole rings. However, the investigation on decomposition exhibits that 1 has a low barrier height, 5.6 kcal/mol at the B3LYP/6-31G* level. It seems, therefore, that structure 1 is a kinetically unstable open shell species.
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