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1. Induction of an aromatic six-membered nitrogen ring via cation-[pi] interaction

Author

&Hongxia Duan, &Zhen Gong, &Jiagao Cheng, &Weiliang Zhu, &Kaixian Chen, and &Hualiang Jiang

Subjects
Aromatic compounds -- Chemical properties, Aromatic compounds -- Atomic properties, Nitrogen -- Chemical properties, Nitrogen -- Atomic properties, Quantum chemistry -- Research, Chemicals, plastics and rubber industries
Abstract

Quantum chemistry calculations were performed on the systems of Ca2N6, CaN6, [CaN6.sup.2-], N6, and [N6.sup.4-] at the B3LYP/6-311G* level to explore the possibility of inducing an aromatic N6 ring cation-[pi] interaction. Results reveal that the alkaline earth metal Ca is capable of inducing an aromatic N6 ring through the cation-[pi] interaction formed by electron transfer from the Ca atom to the N6 ring.

Published
2006

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