860012-71-1

Basic information

• Product Name: [Ru(C₅(CH₃)5)(HC(P(C₆H₅)2NC₆H₅)2)]
• CAS NO: 860012-71-1
• Molecular Weight: 801.913
• Mol File: 860012-71-1.mol

Chemical Properties

• CAS DataBase Reference: [Ru(C₅(CH₃)5)(HC(P(C₆H₅)2NC₆H₅)2)](CAS DataBase Reference)
• NIST Chemistry Reference: [Ru(C₅(CH₃)5)(HC(P(C₆H₅)2NC₆H₅)2)](860012-71-1)
• EPA Substance Registry System: [Ru(C₅(CH₃)5)(HC(P(C₆H₅)2NC₆H₅)2)](860012-71-1)

Safety Data

• Hazardous Substances Data: 860012-71-1(Hazardous Substances Data)

Upstream product

• 126821-58-7 chloro(pentamethylcyclopentadienyl)ruthenium(II) tetramer 

Downstream Products

• 860012-69-7 [Ru(C₅(CH₃)5)(HC(P(C₆H₅)2NC₆H₅)2)(CO)] 

Relevant articles and documents

Exceptionally facile CO addition to a saturated ruthenium complex

Synthesis and characterization of Cp*Ru[η3-HC(PPh2NPh)2], 1, reveals it to have a piano stool structure with the ligand bound to Ru(II) via two N and the unique, sp3 hybridized carbon. While the analogous (cymene) Ru[η3-HC(PPh2NPh)2]+ does not react with CO, under the same conditions, 1 adds one CO rapidly (25 °C, 1 atm CO). Characterization, including an X-ray structure determination, shows that CO has displaced one chelate ligand nitrogen, which then hangs off the molecule, free of Ru. DFT calculations reveal a possible mechanism via a remarkably low energy (+9.3 kcal/mol) intermediate, pendant N, but with one phenyl on phosphorus stabilizing Ru via donation from a C(ipso)=C(ortho) bond. DFT calculations show that the electronic energy change for binding CO is over 20 kcal/mol less favorable for cymene than for C5Me5- as ligand; the reactivity difference is thus thermodynamic in origin. Copyright