jp302780v_si_001.pdf (507.43 kB)
Nature of Chemical Bonding and Metalloaromaticity of Na2[(MArx′)3] (M = B, Al, Ga; Arx′ = C6H3-2,6-(C6H5)2)
journal contribution
posted on 2012-06-07, 00:00 authored by Xiaoyan Li, Jie Sun, Yanli Zeng, Zheng Sun, Shijun Zheng, Lingpeng MengThe 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.