198148-83-3

Upstream product

• 1066-54-2 trimethylsilylacetylene 
• 193205-72-0 RuH(OTf)(CO)(P(t)Bu₂Me)2 
• 79060-88-1 sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate 
• 278168-30-2 [RuH(CO)(P(t)Bu₂Me)2]B(3,5-bis(trifluoromethyl)phenyl)4 

Relevant academic research and scientific papers

CO-induced C(sp2)/C(sp) coupling on Ru and Os: A comparative study

Reaction of OsHCl(=C=CHSiMe3)(PiPr3)2 with HC≡CSiMe3 gives OsCl{(E)-CH=CHSiMe3}-(C=CHSiMe3)(PiPr 3)2, which reacts with excess CO to give the C-C coupling product OsCl-{C(CH=CHSiMe3)=CHSiMe3}(CO)2(P iPr3)2. Reaction of[RuH(CO)(PtBu2Me)2]+ (as its B(3,5-(CF3)2C6H3)4 - salt) with 2 mol of HC≡CSiMe3 gives immediately the C-C coupling product [Ru{η3-(Me3Si)CH=C-CH=CH(SiMe3)}(CO)(P tBu2Me)2]+. The crystal structure of this latter product reveals one agostic tBu C-H interaction with Ru. Ab initio (DFT B3LYP) calculations show the presence of two isomeric structures as minima on the potential energy surface, one with vinyl and vinylidene ligands, and the other with a butadienyl ligand bonded in an η3 manner to the metal. The calculations show a strong preference for the butadienyl structure when the metal fragment is Ru(CO)L2+ and a nearly degenerate situation when the metal fragment is OsClL2 (L = PH3).

[Ru(Ph)(CO)(PtBu2Me)2]+: A unique 14-electron Ru(II) complex with two agostic interactions

A nonplanar arrangement of four ligands is intrinsic to the title compound in solution and in the crystal. There is no interaction between the Ru center and the counterion [3,5-(CF3)2C6H3]4B-. Density functional theory calculations of the model complex [Ru(Ph)(CO)(PH3)2]+ provided the structure shown on the right, which shows no ortho-CH···Ru interaction.