Liu, Yu-Chiao Yen, Tao-Hung Tseng, Yu-Jan Hu, Ching-Han Lee, Gene-Hsiang Chiang, Ming-Hsi Electron Delocalization from the Fullerene Attachment to the Diiron Core within the Active-Site Mimics of [FeFe]Hydrogenase Attachment of the redox-active C<sub>60</sub>(H)­PPh<sub>2</sub> group modulates the electronic structure of the Fe<sub>2</sub> core in [(μ-bdt)­Fe<sub>2</sub>(CO)<sub>5</sub>(C<sub>60</sub>(H)­PPh<sub>2</sub>)]. The neutral complex is characterized by X-ray crystallography, IR, NMR spectroscopy, and cyclic voltammetry. When it is reduced by one electron, the spectroscopic and density functional theory results indicate that the Fe<sub>2</sub> core is partially spin-populated. In the doubly reduced species, extensive electron communication occurs between the reduced fullerene unit and the Fe<sub>2</sub> centers as displayed in the spin-density plot. The results suggest that the [4Fe4S] cluster within the H cluster provides an essential role in terms of the electronic factor. electron communication;Fe 2 core;H cluster;Diiron Core;cyclic voltammetry;Fe 2 centers;theory results;NMR spectroscopy;IR;4S;fullerene unit;Fullerene Attachment;electron Delocalization 2016-02-20
    https://acs.figshare.com/articles/journal_contribution/Electron_Delocalization_from_the_Fullerene_Attachment_to_the_Diiron_Core_within_the_Active_Site_Mimics_of_FeFe_Hydrogenase/2517442
10.1021/ic3007298.s001