Abstract
The mechanistic study on the oxidation of 2-propanol by the model complex CpIr [κ2-(N,C)-( NHCMe2–2-C6H4)] (R) is performed using density functional theory (DFT) calculations. It is found that the rate-determining step is the hydrogen migration from 2-propanol to R via a six-membered transition state. The reaction is calculated to be favorable thermodynamically. To further understand the reaction mechanism, some bonding features are discussed, such as the correlation of the geometry of R and the Ir–N π bond involved, the transformation of the nitrogen hybridization, the variation of Ir–N bond distance, and so on.
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