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Theoretical study of [ XN5]- (X = O, S, Se, Te) systems.

作者信息

Cheng Li Ping, Li Xiang Qing

机构信息

School of Chemical Engineering, Shanghai Institute of Technology, Shanghai, 200235, People's Republic of China.

出版信息

J Mol Model. 2006 Sep;12(6):805-11. doi: 10.1007/s00894-005-0091-x. Epub 2006 Feb 25.

DOI:10.1007/s00894-005-0091-x
PMID:16502007
Abstract

A series of [XN5]- (X = O, S, Se, Te) compounds has been examined with ab initio and Density Functional Theory (DFT) methods. The five-membered nitrogen ring series of structures are global minima and may exist or be characterized due to their significant dissociation barriers (29.7-32.7 kcal mol(-1)). Nucleus-independent chemical shifts (NICS) criteria and the presence of (4n+2) pi-electrons confirmed that the five-membered nitrogen ring in their structures exhibits characteristics of aromaticity. Thus, the strong stability of the five-membered nitrogen ring structures may be attributed partially to their aromaticity.

摘要

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