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• W2000293463 abstract "Abstract The transferability of the IrI bond enthalpies in [Ir(μ-S t Bu)(I) 2 (CO) 2 ] 2 and trans -[Ir(X)(I) 2 (CO)(PPh 3 ) 2 ] (X=F, Cl, Br, I) complexes was investigated by theoretical calculations based on the B3LYP HF/DFT hybrid functional. It was concluded that the IrI bond snap enthalpy, E s (IrI), in [Ir(μ-S t Bu)(I) 2 (CO) 2 ] 2 was 35 kJ mol −1 smaller than in trans -[Ir(X)(I) 2 (CO)(PPh 3 ) 2 ] and, therefore, not transferable between both types of molecules. The relative magnitude of the obtained E s (IrI) values is in agreement with the slightly longer IrI distance and smaller Wiberg index found, on average, for [Ir(μ-S t Bu)(I) 2 (CO) 2 ] 2 . In this case, however, the computed d IrI and WI IrI do not seem to be sensitive indicators of ‘bond strength’, since a variation of 35 kJ mol −1 in the E s (IrI) values leads to changes of only 0.01 A in the bond distances and 0.005 in the Wiberg indexes. The calculations reproduce the experimental IrI mean bond dissociation enthalpies, 〈 DH °〉(IrI), in the binuclear and mononuclear systems with a maximum deviation of ca. 10 kJ mol −1 ." @default.
• W2000293463 created "2016-06-24" @default.
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• W2000293463 date "2002-11-01" @default.
• W2000293463 modified "2023-09-25" @default.
• W2000293463 title "On the transferability of IrI bond enthalpies between [Ir(μ-StBu)(I)2(CO)2]2 and trans-[Ir(X)(I)2(CO)(PPh3)2] (X=F, Cl, Br, I) complexes" @default.
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• W2000293463 doi "https://doi.org/10.1016/s0022-328x(02)01896-x" @default.
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