Tris(acetonitrile)cyclopentadienylruthenium hexafluorophosphate

Tris(acetonitrile)cyclopentadienylruthenium hexafluorophosphate is an organoruthenium compound with the formula [(C₅H₅)Ru(NCCH₃)₃]PF₆, abbreviated [CpRu(NCMe)₃]PF₆. It is a yellow-brown solid that is soluble in polar organic solvents. The compound is a salt consisting of the hexafluorophosphate anion and the cation [CpRu(NCMe)₃]⁺. In coordination chemistry, it is used as a source of RuCp⁺ for further derivitization.^[1] In organic synthesis, it is a homogeneous catalyst. It enables C-C bond formation and promotes cycloadditions.^[2] The cyclopentadienyl ligand (Cp) is bonded in an η⁵ manner to the Ru(II) center.

Tris(acetonitrile)cyclopentadienyl­ruthenium hexafluorophosphate

Identifiers
CAS Number	80049-61-2
3D model (JSmol)	Interactive image
ChemSpider	9255715
ECHA InfoCard	100.152.130
PubChem CID	11080566
CompTox Dashboard (EPA)	DTXSID60746270
InChI InChI=1S/C5H5.3C2H3N.F6P.Ru/c1-2-4-5-3-1;3*1-2-3;1-7(2,3,4,5)6;/h1-5H;3*1H3;;/q;;;;-1;+1 Key: HJQVFVSAQOQXRG-UHFFFAOYSA-N
SMILES CC#N.CC#N.CC#N.C1=C[CH]C=C1.F[P-](F)(F)(F)(F)F.[Ru+]
Properties
Chemical formula	C11H14N3RuPF6
Molar mass	434.28
Appearance	yellow/brown solid
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

Preparation

The title complex is synthesized in two steps from the (benzene)ruthenium dichloride dimer. In the first step, the Cp⁻ group is installed using cyclopentadienylthallium:^[1]

[(C₆H₆)RuCl₂]₂ + 2 TlCp + 2 NH₄PF₆ → 2 [Cp(C₆H₆)Ru]PF₆ + 2 TlCl + 2 NH₄Cl

The second step entails photochemical displacement of the benzene ligand, which is replaced by three equivalents of acetonitrile (MeCN):

[Cp(C₆H₆)Ru]PF₆ + 3 MeCN → [CpRu(NCMe)₃]PF₆ + C₆H₆