Theoretical Characterization of the Electronic and Spin Structures for Iron-Sulfur Cubane in Reduced High-Potential Iron-Sulfur Proteins Using Density Functional Theory

被引：0

作者：

Hori, Yuta ^{[1
]}

Sato, Ayaka ^{[1
,2
]}

Shigeta, Yasuteru ^{[1
]}

机构：

[1] Univ Tsukuba, Ctr Computat Sci, 1-1-1 Tennodai, Tsukuba, Ibaraki 3058577, Japan

[2] Univ Tsukuba, Grad Sch Sci & Technol, Mastees Program Phys, Degree Programs Pure & Appl Sci, 1-1-1 Tennodai, Tsukuba, Ibaraki 3058577, Japan

来源：

JOURNAL OF COMPUTER CHEMISTRY-JAPAN | 2022年 / 21卷 / 04期

关键词：

4Fe-4S] cluster; High-potential iron; sulfur protein; Natural bond orbital; Density functional theory; Electronic structure;

D O I：

10.2477/jccj.2023-0008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this work, density functional theory and natural bond orbital analysis are used to investigate the electronic structures of the [4Fe-4S] cluster in reduced high-potential iron-sulfur proteins. Calculated 3d-orbital occupancies of Fe atoms in the [4Fe-4S] cluster revealed a spin structure with two ferromagnetically coupled [2Fe-2S]+ subclusters that are antiferromagnetically coupled to each other. In addition, the chemical bonds between S-Fe were found to form primarily through the donation of electrons from S to Fe atoms.

引用

页码：77 / 79

页数：3

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