How to stabilize η3-silapropargyl/alkynylsilyl complex of [CpL2m]+(L = CO, PMe3, or PF3 and M = W or Mo): Theoretical prediction

Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


We theoretically investigated here how to stabilize a new transition metal η3-silapropargyl/alkynylsilyl complex CpL2M(η 3-R22SiCCR1) (M = W or Mo; L = CO, PMe3, or PF3; Cp = C5H5; R 1 = H, Me, tBu, or CF3; R2 = H, Me, or F) which is an interesting silicon analogue of a transition metal η3-propargyl complex. Though this complex was experimentally proposed as an intermediate in the synthesis of a tungsten acetylide-silylene complex Cp(CO)2W(CC-Bu)(SiPh2), it has not been synthesized yet. From theoretical computations with DFT method, we wish to propose that the combination of electron-withdrawing CF3 on C, Σ-electron-withdrawing/π-electron-donating F on Si, Mo center, and CO is the best to stabilize the η3-silapropargyl/alkynylsilyl form. However, the combination of bulky tBu on C, either H or Me on Si, W center, and PMe3 is the best to stabilize the acetylide-silylene form, which is also an interesting species. The reasons are discussed herein.

Original languageEnglish
Pages (from-to)65-73
Number of pages9
Issue number1
Publication statusPublished - 2009 Jan 12

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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