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Nature of the Ga-Ga bonding in Na2[Arx*GaGaArx*] (Arx* = C6H3-2,6-(C6H5)2): Electron localization function analysis

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Abstract

The nature of the Ga-Ga bonding in Na2[Arx*GaGaArx*] (Arx* = C6H3-2,6-(C6H5)2) has been investigated and compared with that of in H2[Arx*GaGaArx*] using electron localization function (ELF) and orbital analysis. The calculation results show that in Na2[Arx*GaGaArx*], the Ga-Ga interaction is a non-classical triple bond, the heart of Na2[Arx*GaGaArx*] is the Ga2Na2 cluster rather than a simple Ga-Ga bond, and the contribution of the sodium atoms to the short Ga-Ga bond length is considerable. As the two sodium atoms are substituted by two hydrogen atoms, the Ga-Ga bond is replaced by two 3-center, 2-electron (3c-2e) Ga-H-Ga covalent bridged bonding.

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Authors and Affiliations

  1. College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, 050016, China

    Jie Sun, LingPeng Meng, ShiJun Zheng, Zheng Sun & XiaoYan Li

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  1. Jie Sun
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  2. LingPeng Meng
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  3. ShiJun Zheng
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Correspondence to XiaoYan Li.

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Sun, J., Meng, L., Zheng, S. et al. Nature of the Ga-Ga bonding in Na2[Arx*GaGaArx*] (Arx* = C6H3-2,6-(C6H5)2): Electron localization function analysis. Sci. China Chem. 55, 1370–1376 (2012). https://doi.org/10.1007/s11426-012-4640-8

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