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Front Cover: Theoretical Study of Local Environmental Effect on Electronic Structure of M‐Cluster (Eur. J. Inorg. Chem. 15/2025)
Author(s) -
Honjo Kazuki,
Kamimura Taigo,
Tada Kohei,
Kishi Ryohei,
Kitagawa Yasutaka
Publication year - 2025
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.202581501
The Front Cover shows a local environmental effect on the electronic structure of the M‐cluster of nitrogenase, which was examined by DFT calculations from the viewpoint of the hydrogen bonds and water molecules. Hydrogen bonds from Ser265 significantly contribute to the stability of the LUMO, while the water molecules around the HCA strongly stabilize the HOMO. The contribution of Ser265 is, however, suppressed when an outer environmental field is applied. The results provide suggestions for the ligand design of synthesized FeS clusters. More information can be found in the Research Article by Y. Kitagawa and co‐workers (DOI: 10.1002/ejic.202500016 ).

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