Front Cover: Theoretical Study of Local Environmental Effect on Electronic Structure of M-Cluster (Eur. J. Inorg. Chem. 15/2025)

IF 2.2 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

European Journal of Inorganic Chemistry Pub Date : 2025-05-28 DOI:10.1002/ejic.202581501

Kazuki Honjo, Taigo Kamimura, Kohei Tada, Ryohei Kishi, Yasutaka Kitagawa

引用次数: 0

Abstract

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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封面：局部环境对m -簇电子结构影响的理论研究。j . Inorg。化学15/2025)

通过DFT计算，从氢键和水分子的角度考察了环境对氮酶m簇电子结构的局部影响。来自Ser265的氢键显著地促进了LUMO的稳定性，而HCA周围的水分子则强烈地稳定了HOMO。然而，当施加外部环境场时，Ser265的作用被抑制。研究结果可为合成FeS簇的配体设计提供参考。更多信息可以在Y. Kitagawa及其同事的研究文章中找到（DOI: 10.1002/ejic.202500016）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

European Journal of Inorganic Chemistry 化学-无机化学与核化学

CiteScore

4.30

自引率

4.30%

发文量

419

审稿时长

1.3 months

期刊介绍： The European Journal of Inorganic Chemistry (2019 ISI Impact Factor: 2.529) publishes Full Papers, Communications, and Minireviews from the entire spectrum of inorganic, organometallic, bioinorganic, and solid-state chemistry. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. The following journals have been merged to form the two leading journals, European Journal of Inorganic Chemistry and European Journal of Organic Chemistry: Chemische Berichte Bulletin des Sociétés Chimiques Belges Bulletin de la Société Chimique de France Gazzetta Chimica Italiana Recueil des Travaux Chimiques des Pays-Bas Anales de Química Chimika Chronika Revista Portuguesa de Química ACH—Models in Chemistry Polish Journal of Chemistry The European Journal of Inorganic Chemistry continues to keep you up-to-date with important inorganic chemistry research results.