Transition metal polyhydride complexes. 10. Intramolecular hydrogen exchange in the octahedral iridium(III) dihydrogen dihydride complexes IrXH2(eta2-H2)(PR3)2 (X=Cl, Br, I)

Issues concerning the examination of the intramolecular dihydrogen/hydride exchange in the iridium complexes IrXH2(eta squared-H2)(PR3)2 (X=Cl, Br, I) using density functional theory are discussed. Calculations indicate that the oxidative-addition/reductive-elimination route is the preferred mechanism for this process.