| 초록 |
It has been known that simple synthetic di-iron dithiolate complexes are good biomimetic catalysts based on the Fe-only hydrogenase for H2 production. However, the complexes synthesized to date fail to reproduce the precise orientation of the diatomic ligand observed in the reduced form of the enzyme active site, characterized by the presence of a CO ligand bridging two Fe centers. Recent density functional theory (DFT) studies have reported that the origin of low catalytic activity of synthetic catalysts compared to the enzyme arises from the lack of the precise orientation of diatomic ligand in the synthetic catalysts. In this study, the effect of Lewis acids on the structures of various di-iron dithiolate complexes was investigated by using DFT calculations. When the geometry optimization was carried out, it is found that the complexes form adducts with Lewis acids, which adopt the rotated structure characterized by the presence of a CO ligand bridging two Fe centers. |
