Structural and computational studies of Cp(CO)2(PCy3)MoFBF3, a complex with a bound BF4- ligand

Tan Yun Cheng, David J. Szalda, James A. Franz, R. Morris Bullock

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


Hydride transfer from Cp(CO)2(PCy3)MoH to Ph3 C+ BF4- gives Cp(CO)2(PCy3)MoFBF3, and the crystal structure of this complex was determined. In the weakly bound FBF3 ligand, the B-F(bridging) bond length is 1.475(8) Å, which is 0.15 Å longer than the average length of the three B-F(terminal) bonds. The PCy3 and FBF3 ligands are cis to each other in the four-legged piano stool structure. Electronic structure (DFT) calculations predict the trans isomer of Cp(CO)2(PCy3)MoFBF3 to be 9.5 kcal/mol (in Δ Gg, 298{ring operator}) less stable than the cis isomer that was crystallographically characterized. Hydride transfer from Cp(CO)2(PCy3)MoH to Ph3 C+ BAr4′- [Ar = 3, 5 - bis(trifluoromethyl)phenyl] in CH2Cl2 solvent produces [Cp (CO)2 (PCy3) Mo (ClCH2 Cl)]+ [BAr4]-, in which CH2Cl2 is coordinated to the metal.

Original languageEnglish
Pages (from-to)581-585
Number of pages5
JournalInorganica Chimica Acta
Issue number3
Publication statusPublished - Feb 15 2010


  • DFT computations
  • Hydride transfer reactions
  • Metal hydride
  • Molybdenum complex
  • Weakly coordinating ligand

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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