Electronic and Structural Properties of the Double Cubane Iron-Sulfur Cluster

Electronic and Structural Properties of the Double Cubane Iron-Sulfur Cluster

The double-cubane cluster (DCC) refers to an [Fe<sub>8</sub>S<sub>9</sub>] iron-sulfur complex that is otherwise only known to exist in nitrogenases. Containing a bridging µ<sub>2</sub>-S ligand, the DCC in the DCC-containing protein (DCCP) is covalently linked to...

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Bibliographic Details
Main Authors: Nadia Elghobashi-Meinhardt, Daria Tombolelli, Maria Andrea Mroginski
Format: Article
Language:English
Published: MDPI AG 2021-02-01
Series:Catalysts
Subjects:
[Fe8−S9] iron-sulfur cluster
double-cubane cluster (DCC)
broken symmetry (BS)
density function theory (DFT)
quantum mechanics (QM)/molecular mechanics (MM)
geometry optimizations
Online Access:https://www.mdpi.com/2073-4344/11/2/245

Internet

https://www.mdpi.com/2073-4344/11/2/245

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