Will an η3-Si3H3 ligand form sandwich compounds with main group elements?

Gantasala N. Srinivas, Tracy P. Hamilton, Eluvathingal D. Jemmis, Michael L. McKee, Koop Lammertsma

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)


η3-Si3H3 sandwich compounds 5 and 6, with classical and H-bridged ligands, respectively, having the main group elements boron and carbon as central atoms are minima at B3LYP/6-311++G(2d,2p). The stability of these systems is assisted by transfer of charge from the ligands to the central atom and is reversed from that of cyclopentadienyl sandwiches. The C and B containing pyramidal complexes 7, containing both a η3-Si3H3 and a μ2- Si3H3 ligand, are more stable than 5 by 20.7 and 8.5 kcal/mol, respectively. The spiro compounds 8, in which the C and B atoms are sandwiched by two allylic μ2-Si3H3 ligands, are still more stable by 29.6 and 21.9 kcal/mol, respectively. All three types (face-face, face-side, side- side) of sandwich structures are considered viable targets for synthetic pursuit. The Be complexes deviate from the C and B analogues because Be is much more electropositive. In the preferred cluster structure 9 the Be atom sits in a Si6H6 basket.

Original languageEnglish
Pages (from-to)1725-1728
Number of pages4
JournalJournal of the American Chemical Society
Issue number8
Publication statusPublished - 1 Mar 2000
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


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