Silabenzene through divalent precursors at theoretical levels

Mohammad Zaman Kassaee, Farnaz Alipour Shakib, Mohammad Reza Momeni, Mehdi Ghambarian, Seyed Majid Musavi

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Based on geometries and relative energies, three different mechanisms are proposed for the rearrangements of five isomers of silacyclohexadienylidenes to silabenzene at B3LYP and MP2 levels: (1) [1,2]-hydrogen migration through a planar transition state, (2) [1,4]-hydrogen migration through a boat transition state, and (3) zip-zap mechanism, comprised of three successive [1,2]-hydrogen migrations. The above results are compared and contrasted to rearrangements of the corresponding cyclohexadienylidenes to benzene.

Original languageEnglish (US)
Pages (from-to)33-38
Number of pages6
JournalMonatshefte fur Chemie
Issue number1
StatePublished - Jan 2009
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Chemistry


  • Ab initio
  • DFT
  • Hydrogen migration
  • Silabenzene
  • Zip-zap mechanism


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