Toward stable silylenes

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2-Silapyridine and its divalent silicon isomer 2-silapyridine-2-ylidene have been investigated by ab initio calculations using HF, MP2, and DFT levels and standard 6-31G* and 6-31 lG(2d) basis sets. It was shown that both molecules are stable minima on the potential energy surface. The silylene ring is more stable by 8.8-11.5 kcal/mol than the silane. The two structures are separated by 56-77 kcal/mol energy barrier (depending on the level of theory). Both the geometry of the rings and isodesmic reaction energies indicate a significant aromatic stabilization. No stable Si=Si bonded dimer of the silylene have been found at the HF/6-31Glevel. The head-to tail Si-N bonded dimer was found to be less stable than the two monomers by 18.39 kcal/mol at the HF/6-31Glevel. On the basis of the present calculations a substituted 2-silapyridine2-ylidene is a likely candidate for the synthesis of a new stable silylene.

Original languageEnglish
Pages (from-to)6262-6265
Number of pages4
JournalJournal of physical chemistry
Issue number15
Publication statusPublished - Jan 1 1996

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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