铜配合物与联苯二亚胺二硫醚的实验电子结构-蓝铜蛋白的模型。

IF 2.9 2区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

IUCrJ Pub Date : 2025-03-01 DOI:10.1107/S2052252524012107

Marek Fronc , Martin Breza , Lukáš Bučinský , Ingrid Jelemenská , Jozef Kožíšek

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引用次数: 0

摘要

通过高分辨率x射线反射数据，获得了两种配位化合物(中心为Cu（I)原子和中心为Cu（II）原子，由相同的联苯二亚胺二硫醚（bite）型配体配位）的实验电子密度分布，以模拟蓝铜蛋白中氧化还原反应可能的电子倾向。咬合配体已适应中心原子所要求的构象。

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Experimental electronic structures of copper complexes with a biphenyldiimino dithioether – a model for blue copper proteins

Differences in the electronic structures of Cu(I) and Cu(II) coordination compounds with the same ligand are studied. These compounds act as a model for blue copper proteins.

The experimental electron density distributions in two coordination compounds – one with a central Cu(I) atom and the other with Cu(II), coordinated by the same biphenyldiimino dithioether (bite) type of ligand – have been obtained from high-resolution X-ray reflection data to model the possible electron predisposition for the redox reaction in blue copper proteins. The bite ligand has been adapted to the conformation required by the central atom.

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来源期刊

IUCrJ CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

7.50

自引率

5.10%

发文量

审稿时长

10 weeks

期刊介绍： IUCrJ is a new fully open-access peer-reviewed journal from the International Union of Crystallography (IUCr). The journal will publish high-profile articles on all aspects of the sciences and technologies supported by the IUCr via its commissions, including emerging fields where structural results underpin the science reported in the article. Our aim is to make IUCrJ the natural home for high-quality structural science results. Chemists, biologists, physicists and material scientists will be actively encouraged to report their structural studies in IUCrJ.