Aromaticity of the planar quadrilateral CN2O2- dianion in the MCN2O- (M = Li, Na, K, Rb, and Cs) and MCN2O (M = Be, Mg, Ca, Sr, and Ba) clusters

作者：Jin, Biao; Jin, Qiao^*; Xu, Wen Guo

来源：Computational and Theoretical Chemistry, 2011, 966(1-3): 9-13.

DOI：10.1016/j.comptc.2011.01.020

• CN2O2- dianion
• Aromaticity
• OFT calculation
• Nucleus-independent chemical shifts (NICS)

Investigation of equilibrium geometries, total energies, harmonic vibrational frequencies, and nucleus-independent chemical shifts (NICS) of the low-lying states for the planar quadrilateral CN2O2- dianion, alkali metal MCN2O- (M = Li, Na, K, Rb, and Cs) clusters, and alkali earth metal MCN2O (M = Be, Mg, Ca, Sr, and Ba) clusters were done with two density functional theory (DFT) methods. The calculations reveal that the planar quadrilateral CN2O2- dianion can coordinate with metal atoms to form the pyramidal MCN2O- and MCN2O complexes maintaining the planar quadrilateral CN2O2- dianion structure. From structural and electronic criteria, the presence of six delocalized pi electrons (satisfying the 4n + 2 electron counting rule), and maintaining its structural and electronic integrity inside the MCN2O- and MCN2O clusters confirm that the planar quadrilateral CN2O2- dianion exhibits characteristics of pi-aromaticity.

• 出版日期2011-6
• 单位北京理工大学; 北京石油化工学院; 沈阳化工大学