Theoretical study of [ XN5]- (X = O, S, Se, Te) systems.
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.
Cheng
Li Ping
LP
School of Chemical Engineering, Shanghai Institute of Technology, Shanghai, 200235, People's Republic of China. chengliping@sit.edu.cn
Li
Xiang Qing
XQ
D004583:Electrons; D006571:Heterocyclic Compounds / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry*; D010100:Oxygen; D012643:Selenium; D013455:Sulfur
D006571:Heterocyclic Compounds; D013455:Sulfur; D012643:Selenium; D009584:Nitrogen; D010100:Oxygen