Nature of Chemical Bonding and Metalloaromaticity of Na2[(MArx′)3] (M = B, Al, Ga; Arx′ = C6H3-2,6-(C6H5)2)

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.