172220-15-4

Basic information

• Product Name: ((CH₃)5C₅)Rh(P(CH₃)3)(H)(C₆H₃(CH(CH₃)2)2)
• CAS NO: 172220-15-4
• Molecular Weight: 476.488
• Mol File: 172220-15-4.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: ((CH₃)5C₅)Rh(P(CH₃)3)(H)(C₆H₃(CH(CH₃)2)2)(CAS DataBase Reference)
• NIST Chemistry Reference: ((CH₃)5C₅)Rh(P(CH₃)3)(H)(C₆H₃(CH(CH₃)2)2)(172220-15-4)
• EPA Substance Registry System: ((CH₃)5C₅)Rh(P(CH₃)3)(H)(C₆H₃(CH(CH₃)2)2)(172220-15-4)

Safety Data

• Hazardous Substances Data: 172220-15-4(Hazardous Substances Data)

Upstream product

• 81971-46-2 [Rh(H)(Ph)(η5-pentamethylcyclopentadienyl)(PMe3)] 
• 99-62-7 1,3-diisopropylbenzene 

Relevant articles and documents

Substituent effects on reductive elimination from disubstituted aryl hydride complexes: Mechanistic and thermodynamic considerations

The complexes (C5Me5)Rh(PMe3)(3,5-C6H 3R2)H for R = C(CH3)3, CH(CH3)2, Si(CH3)3, CH3, and CF3 (1c-g) have been prepared both by irradiation of (C5Me5)Rh(PMe3)(C2H4) in neat arene and by thermolysis of (C5Me5)Rh(PMe3)(Ph)H (1a) in neat arene. Quenching the hydride species with CHBr3 allowed isolation of the corresponding bromide complexes (C5Me5)Rh(PMe3)(3,5-C6H 3R2)Br (2c-g). Rates of reductive elimination of arene for the series of disubstituted aryl hydride complexes were measured at various temperatures and activation parameters ΔH? and ΔS? obtained and compared with those of (C5Me5)-Rh(PMe3)(Ph)H (1a) and (C5Me5)Rh(PMe3)(tolyl)H (1b). ΔH? values range from +35 to +18 kcal/mol, and ΔS? values range from +16.4 to -19 cal/mol K. Laser flash photolysis experiments using (C5Me5)Rh(PMe3)(C2H4) in neat toluene at various temperatures allowed the determination of activation parameters ΔH? and ΔS? for intramolecular C-H bond oxidative addition of the η2-arene complex 3b. Equilibrium measurements allowed determination of ΔG° values for several of the disubstituted aryl hydride complexes versus the parent phenyl hydride complex. A kinetic isotope effect of kH/kD = 1.0 ± 0.1 was measured for the reaction of (C5Me5)Rh(PMe3)(C2H4) with a 1:1 mixture of 5-deuterio-1,3-di-tert-butylbenzene and 1,3-di-tert-butylbenzene. The equilibrium isotope effect for the same reaction Keq = 2.27(1) favors the aryl hydride and free deuterated arene.