Substituent effects on inversion motion of 4-silatriafulvene derivatives: An Ab initio MO study

Masae Takahashi, Kenkichi Sakamoto, Mitsuo Kira

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17 Citations (Scopus)


The structure and spectroscopic characteristics of various 4-silamethylenecyclopropene (4-silatriafulvene) derivatives were investigated using ab initio MO calculations. The minimum energy geometries of all of the derivatives studied here were trans-bent around the Si=C double bond, and the planar structures were found to be the transition states for the inversion motion between the two equivalent bent structures. The barriers were very low to allow facile inversion at room temperature. It was found that silyl substitution at the unsaturated silicon lowered the barrier height of the inversion motion. Significant differences were found in the calculated absorption maxima and 29Si NMR chemical shifts between the planar and trans-bent 4-silatriafulvene derivatives, which suggested significant temperature dependence in the spectra. All of these features were in good agreement with the experimental results for a 4-silatriafulvene derivative, 1,2-di-tert-butyl-4,4-bis(tert-butyldimethylsilyl)-4-silamethylenecyclopropene, that we recently isolated.

Original languageEnglish
Pages (from-to)198-207
Number of pages10
JournalInternational Journal of Quantum Chemistry
Issue number2
Publication statusPublished - 2001 Aug 5
Externally publishedYes
Event3th European Conference on Computational Chemistry (EUCO-CC3) - Budapest, Hungary
Duration: 2000 Sep 42000 Sep 8


  • 4-silatriafulvene
  • Ab initio MO
  • NMR chemical shift
  • Triafulvene
  • UV absorption spectra

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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