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>)
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Abstract
The nature of chemical bonding and metalloaromaticity
of Na<sub>2</sub>[(MArx′)<sub>3</sub>] (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 M<sub>3</sub> (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 Na<sub>2</sub>[(MArx′)<sub>3</sub>]. The
Na<sub>2</sub>[(MArx′)<sub>3</sub>] has metalloaromatic nature,
and the sodium atoms have an active role in determining the computed
aromatic properties of the three-numbered cycle
