A Quantum Chemical Study of N₁₄ Cluster

Author： Guan Jun Zhang Shaowen Xu Wenguo Li Qianshu

ISSN： 1040-0400

Source： Structural Chemistry, Vol.15, Iss.2, 2004-04, pp. : 121-132

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Abstract

Ab initio molecular orbital theory and density functional theory have been employed to study N₁₄ cluster with low spin at the HF/6-31G*, B3LYP/6-31G*, B3PW91/6-31G*, BP86/6-31G*, and BHLYP/6-31G* levels of theory. Twelve isomers were studied, including one previously investigated cage molecule. The most stable isomer of N₁₄ is a C_2h-symmetric molecule that contains two separated five-membered nitrogen rings connected by a \bondN\dbondN\bondN\dbondN\bond bridge. The second, third, and fifth most stable isomers each have one five-membered nitrogen ring. The theoretical results suggest that the five-membered nitrogen ring gives rise to a particularly stable structural unit, and the more side chains that the five-membered nitrogen ring links with, the less stable the structure will become.