该研究通过密度泛函理论计算揭示了首个明确的双功能铁催化剂催化羰基氢化的详细机制。反应通过氢转移和氢气活化两步进行，氢转移过程中，催化剂上的两个氢原子同时转移到羰基化合物的氧和碳原子上。此外，还探讨了醇介导和非醇介导的氢气活化过程。
摘要：
Density functional theory calculations have been performed to investigate the detailed mechanism of the carbonyl hydrogenation catalyzed by the first well-defined bifunctional iron catalyst. The catalytic reaction proceeds by hydrogen transfer and dihydrogen activation. The hydrogen transfer reaction occursviathe bifunctional mechanism in which the two hydrogen atoms attached on the Fe and O of the catalyst are transferred to the oxygen and carbon atom of the carbonyl compound concertedly. Both the alcohol-mediated and nonalcohol-mediated dihydrogen activation processes are explored.
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