%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