On the mechanism of carbonyl hydrogenation catalyzed by iron catalyst.
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 occurs via the 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.
Zhang
Honghong
H
College of Chemistry, Chemical Engineering and Materials Science, Shandong Normal University, Jinan, 250014, PR China. zhanghong198329@163.com
Chen
Dezhan
D
Zhang
Yuhua
Y
Zhang
Guiqiu
G
Liu
Jianbiao
J