Nature of chemical bonding and metalloaromaticity of Na _2(MArx′) _3 (M = B, Al, Ga; Arx′ = C _6H _3-2,6-(C _6H _5) _2)

Li X.; Sun J.; Zeng Y.Sun Z.Zheng S.Meng L.

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Nature of chemical bonding and metalloaromaticity of Na _2(MArx′) _3 (M = B, Al, Ga; Arx′ = C _6H _3-2,6-(C _6H _5) _2)

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The nature of chemical bonding and metalloaromaticity of Na _2(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 M _3 (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 _2(MArx′) _3. The Na _2(MArx′) _3 has metalloaromatic nature, and the sodium atoms have an active role in determining the computed aromatic properties of the three-numbered cycle.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2012年第22期|5491-5496|共6页
作者
Li X.; Sun J.; Zeng Y.Sun Z.Zheng S.Meng L.;
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College of Chemistry and Material Science, Hebei Normal University, Yuhua Road, Shijiazhuang, 050016, China;

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中图分类物理化学（理论化学）、化学物理学;
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Nature of chemical bonding and metalloaromaticity of Na _2(MArx′) _3 (M = B, Al, Ga; Arx′ = C _6H _3-2,6-(C _6H _5) _2)

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