1046768-06-2

Basic information

• Product Name: (2-di-t-butylphosphino-2'-methylbiphenyl-3-yl)(η4-1,5-cyclooctadiene)iridium(I)
• CAS NO: 1046768-06-2
• Molecular Weight: 611.83
• Mol File: 1046768-06-2.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: (2-di-t-butylphosphino-2'-methylbiphenyl-3-yl)(η4-1,5-cyclooctadiene)iridium(I)(CAS DataBase Reference)
• NIST Chemistry Reference: (2-di-t-butylphosphino-2'-methylbiphenyl-3-yl)(η4-1,5-cyclooctadiene)iridium(I)(1046768-06-2)
• EPA Substance Registry System: (2-di-t-butylphosphino-2'-methylbiphenyl-3-yl)(η4-1,5-cyclooctadiene)iridium(I)(1046768-06-2)

Safety Data

• Hazardous Substances Data: 1046768-06-2(Hazardous Substances Data)

Upstream product

• 14104-20-2 silver tetrafluoroborate 
• 12112-67-3 bis(1,5-cyclooctadiene)diiridium(I) dichloride 
• 255837-19-5 di-tert-butyl (2'-methyl-[1,1'-biphenyl]-2-yl)phosphine 

Relevant articles and documents

Experimental and computational studies of two new mono- and dinuclear iridium complexes containing a Buchwald biphenyl phosphine ligand

The reaction of [(η4-1,5-C8H12)2Ir2 (μ-Cl)2] with 2-di-t-butylphosphino-2′-methylbiphenyl (t-Bu2PbiphMe) in the presence of AgBF4 afforded the dichlorido-bridged Ir-Ag complex [(η4-1,5-C8H12)Ir(μ-Cl) 2Ag(t-Bu2PbiphMe)] (1) which was fully characterized by a single crystal X-ray diffraction study. Sequential treatment of the diiridium precursor first with the silver salt and then with the phosphine yielded cyclometalated [(η4-1,5-C8H12)Ir(t-Bu2P biphMe-H+)] (2). Detailed DFT calculations gave evidence that the phosphine ligand of 2 forms a strained four-membered iridaheterocycle through orthometalation rather than a sterically congested six-membered chelate structure through C-H activation on the remote phenyl ring. The phosphonium salt [t-Bu2P(H)biphMe]BF4 was isolated as a by-product of the preparations of 1 and 2; its crystal structure was determined.