From silaallene to cyclotrisilanylidene

Tamás Veszprémi, Klára Petrov, Chinh T. Nguyen

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

Four possible structural isomers at the Si3H4 potential surface, a trisilene, a trisilaallene, and two structurally different silylenes, have been studied by quantum chemical methods. With the investigation of the Si-Si-Si bond angle the different structures could be distinguished and characterized, α > 100° represents silaallenes with Si=Si double bonds and C2 symmetry. In the 80° < α < 100° region the Si=Si bond order is about 1.5 and the molecule is planar or almost planar and can be characterized with an in-plane lone electron pair and a delocalized π-system. A cyclic silylene with single Si-Si bonds and C 2 symmetry can be found in the α < 80° region. With systematic variation of the substituents using π-donor or -acceptor groups both silylenes can be stabilized. Some possible stabilized structures of each type are suggested.

Original languageEnglish
Pages (from-to)1480-1484
Number of pages5
JournalOrganometallics
Volume25
Issue number6
DOIs
Publication statusPublished - Mar 13 2006

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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