Which kind of binuclear sandwich-like compound is more stable in M 24-E 4) 2 (M=B, Al, Ga; E=XYZ=BCO, BNN, CBO), the metal centered or the non-metal centered sandwich-like complex?

Aiping Peng, Xiuhui Zhang*, Qianshu Li, Haixiang Hu, Lin Ji

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)
Plum Print visual indicator of research metrics
  • Citations
    • Citation Indexes: 1
  • Captures
    • Readers: 3
see details

Abstract

To investigate the difference between the non-metal centered and metal centered binuclear sandwich-like compounds, a series of novel non-metal centered and metal centered binuclear sandwich-like complexes M 24-E 4) 2 (M=B, Al, Ga; E=XYZ=BCO, BNN, CBO) have been studied by the density functional theory (DFT). The bonding characters of each species are discussed by the natural bond orbital (NBO), atoms in molecules (AIM) and molecular orbitals (MO) analysis. The aromaticity of the stable structures is analysized by the criterion of the nucleus-independent chemical shifts (NICS). The thermodynamic stabilities of M 24-E 4) 2 are investigated by the dissociation reactions and isomerization reactions. It is found that the E42- rings as the ligands can form the stable binuclear sandwich-like complexes, and the synthesis of M 24-E 4) 2 in future is desirable. Moreover, the non-metal centered sandwich-like compounds are more stable than the metal centered ones and the CBO-based compounds are energetically favored than their BCO-based isomers. The main difference of the bonding nature between the non-metal centered and metal centered binuclear sandwich-like complex is the interaction between the centered atoms and the ligands: one is predominantly covalent and the other is mainly ionic.

Original languageEnglish
Pages (from-to)37-43
Number of pages7
JournalComputational and Theoretical Chemistry
Volume996
DOIs
Publication statusPublished - 15 Sept 2012

Keywords

  • Aromaticity
  • Binuclear sandwich-like compounds
  • Bonding characters
  • Density functional theory
  • Thermodynamic stability

Fingerprint

Dive into the research topics of 'Which kind of binuclear sandwich-like compound is more stable in M 24-E 4) 2 (M=B, Al, Ga; E=XYZ=BCO, BNN, CBO), the metal centered or the non-metal centered sandwich-like complex?'. Together they form a unique fingerprint.

Cite this

Peng, A., Zhang, X., Li, Q., Hu, H., & Ji, L. (2012). Which kind of binuclear sandwich-like compound is more stable in M 24-E 4) 2 (M=B, Al, Ga; E=XYZ=BCO, BNN, CBO), the metal centered or the non-metal centered sandwich-like complex? Computational and Theoretical Chemistry, 996, 37-43. https://doi.org/10.1016/j.comptc.2012.07.010