%0 Journal Article %A Li, Xiaoyan %A Sun, Jie %A Zeng, Yanli %A Sun, Zheng %A Zheng, Shijun %A Meng, Lingpeng %D 2012 %T Nature of Chemical Bonding and Metalloaromaticity of Na2[(MArx′)3] (M = B, Al, Ga; Arx′ = C6H3-2,6-(C6H5)2) %U https://acs.figshare.com/articles/journal_contribution/Nature_of_Chemical_Bonding_and_Metalloaromaticity_of_Na_sub_2_sub_MArx_sub_3_sub_M_B_Al_Ga_Arx_C_sub_6_sub_H_sub_3_sub_2_6_C_sub_6_sub_H_sub_5_sub_sub_2_sub_/2515765 %R 10.1021/jp302780v.s001 %2 https://acs.figshare.com/ndownloader/files/4158694 %K Na %K terminal phenyl group %K electron localization function %K C 6H nature %K sodium atom %K AIM %K ELF %K terminal phenyl groups %K Arx %K Al %K Ga %X The nature of chemical bonding and metalloaromaticity of Na2[(MArx′)3] (M = B, Al, Ga) have been studied within the framework of the atoms in molecules (AIM) theory and using electron localization function (ELF) analysis. The π electrons of the studied systems were separated from the total electron density and analyzed. The calculated results indicate that there are closed-shell weak interactions between the sodium atom and the M3 (M = B, Al, Ga) ring, between the sodium atom and the terminal phenyl group on each Arx′, and between the terminal phenyl groups on Arx′ in Na2[(MArx′)3]. The Na2[(MArx′)3] has metalloaromatic nature, and the sodium atoms have an active role in determining the computed aromatic properties of the three-numbered cycle. %I ACS Publications