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

5 Scopus citations

Abstract

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
Volume140
Issue number1
DOIs
StatePublished - Jan 1 2009

Keywords

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

Fingerprint Dive into the research topics of 'Silabenzene through divalent precursors at theoretical levels'. Together they form a unique fingerprint.

Cite this