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Theoretical Chemistry Accounts

, 131:1116 | Cite as

Comparative study on the Al–Al multiple bond in Na2[Arx′AlAlArx′] and H2[Arx′AlAlArx′] (Arx′ = C6H3-2, 6-(C6H5)2)

  • Xiaoyan Li
  • Jie Sun
  • Lingpeng Meng
  • Yanli Zeng
  • Shijun ZhengEmail author
Regular Article

Abstract

The Al–Al multiple bond in Na2[Arx′AlAlArx′] (Arx′ = C6H3-2,6-(C6H5)2) was investigated and compared with H2[Arx′AlAlArx′] by electron localization function (ELF) method. The roles of sodium, hydrogen atoms, and bulky ligands in these two complexes were also discussed. The calculated results show that Na2[Arx′AlAlArx′] and H2[Arx′AlAlArx′] have different structural and electronic features. In Na2[Arx′AlAlArx′], the Al–Al bond includes a σ bond, a normal π bond and a slipped π bond. In H2[Arx′AlAlArx′], the direct Al–Al bond was substituted by two 3-center, 2-electron (3c–2e) bridged bonding, which formed by the hydrogen and two aluminum atoms. The bulky ligands play important stabilizing roles in both Na2[Arx′AlAlArx′] and H2[Arx′AlAlArx′].

Keywords

Al–Al bond Hydrogen bridged bond Topological analysis of electron density Electron localization function 

Notes

Acknowledgments

This work was supported by the National Natural Science Foundation of China (Contract No: 20973053, 21073051, 21102033, 21171047), the Natural Science Foundation of Hebei Province (Contract No. B2010000371, B2011205058) and the Education Department Foundation of Hebei Province (ZD2010126).

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Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  • Xiaoyan Li
    • 1
  • Jie Sun
    • 1
  • Lingpeng Meng
    • 1
  • Yanli Zeng
    • 1
  • Shijun Zheng
    • 1
    Email author
  1. 1.College of Chemistry, Institute of Computational Quantum ChemistryHebei Normal UniversityShijiazhuangChina

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