104453-06-7

Basic information

• Product Name: IrHCl₂(CH₃C(CH₂P(C₆H₅)2)3)
• Synonyms: IrHCl₂(CH₃C(CH₂P(C₆H₅)2)3)
• CAS NO: 104453-06-7
• Molecular Weight: 888.816
• Mol File: 104453-06-7.mol
• Article Data: 4

Chemical Properties

• CAS DataBase Reference: IrHCl₂(CH₃C(CH₂P(C₆H₅)2)3)(CAS DataBase Reference)
• NIST Chemistry Reference: IrHCl₂(CH₃C(CH₂P(C₆H₅)2)3)(104453-06-7)
• EPA Substance Registry System: IrHCl₂(CH₃C(CH₂P(C₆H₅)2)3)(104453-06-7)

Safety Data

• Hazardous Substances Data: 104453-06-7(Hazardous Substances Data)

Upstream product

• 104453-05-6 IrCl₃(tripod) 
• 109-86-4 2-methoxy-ethanol 
• 104453-05-6 Ir(1,1,1-tris(diphenylphosphinomethyl)ethane)Cl₃ 
• 150266-23-2 IrH₂(CH₃C(CH₂P(C₆H₅)2)3)(SC₆H₄C₂H₅) 

Downstream Products

• 104453-05-6 IrCl₃(tripod) 

Relevant articles and documents

Triphos iridium(III) halide complex photochemistry: Triphos arm dissociation

Photolysis of Ir(triphos)X3 (triphos = 1,1,1- tris(diphenylphosphinomethyl)ethane; X = Cl, Br) yields an insoluble product believed to be oligomeric [Ir(triphos)X3]n with bridging triphos and halide ligands. Refluxing pyridine (py) dissolves the insoluble photoproducts ultimately yielding the dangling triphos complexes mer-Ir(κ2-triphos)(py)X3. Oxidation of the P center of the dangling arm of Ir(κ2-triphos)(py)Cl3 yields mer-Ir(κ2-P,P-triphosO)(py)Cl3 (triphosO = MeC(CH2P(O)Ph2)(CH2PPh2) 2), which was characterized by single-crystal X-ray diffraction. mer-Ir(κ2-triphos)(py)Cl3 is also formed when Ir(triphos)Cl3 is photolyzed in the presence of py (φ = 26%). Both mer-Ir(κ2-triphos)(py)Cl3 and mer-Ir(κ2-P,P-triphosO)(py)Cl3 photoisomerize in pyridine to their thermally unstable fac-isomers. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations suggest triphos ligand arm dissociation occurs along a triplet pathway from an initial Franck-Condon ligand-field excited state that relaxes to a Jahn-Teller axially distorted octahedral triplet with a long Ir-P bond. Subsequent triphos arm dissociation yields a distorted trigonal-bipyramidal triplet that undergoes intersystem crossing to a square pyramidal singlet.

Hydrodesulfurization model systems. Homogeneous and heterogeneous (solid-gas) hydrogenation of benzothiophene at iridium

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