The mechanism and energetics of insertion reactions of silylenes

Kinga Nyíri, Tibor Szilvási, Tamás Veszprémi

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Abstract

56 insertion reactions between seven silylenes and eight reactants were investigated using B3LYP/cc-pVTZ method. The reaction energies and the stability of the silylenes are in good correlation. Silaimidazole-2-ylidene gives the highest reaction energies while Kira's stable five membered ring dialkylsilylene shows the smallest reaction energies. All the reaction energies and activation energies of the six-membered ring diazasilylene ({HC[CMeN(R)]2}Si, R = 2,6-diisopropylphenyl) were found equal to that of the saturated five-membered diazasilole. The sum of the reaction free energies (ΔG) and activation free energies (ΔG) of a reaction depend on the reactant but are independent of the silylene.

Original languageEnglish
Pages (from-to)9347-9352
Number of pages6
JournalDalton Transactions
Volume39
Issue number39
DOIs
Publication statusPublished - Oct 21 2010

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ASJC Scopus subject areas

  • Inorganic Chemistry

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