The correlation between aromaticity and stability in planar N₂X₂ (X = O, S, Se, and Te) Species

Abstract

Five isomers of N₂O₂ and a series of planar alternate four-membered ring N₂X₂ (X = O, S, Se, and Te) species have been examined with both the B3LYP and the CCSD methods. The 6-311 + G* basis set is used for O, S, Se and the SDD pseudo potential basis set is used for the heavier atom Te. The aromaticity, the stability, and the relationship between them, are discussed in terms of the nucleus independent chemical shifts (NICS), the transition state (TS) barriers. Little correlation is observed between aromaticity and stability of the present species.

Keywords:

• Aromaticity
• Stability
• NICS

Acknowledgements

We thank ‘211’project of Central University for Nationalities for continuous support. And this project is also supported by the 111 Project (B07012) in China.