Fronc Marek, Breza Martin, Bučinský Lukáš, Jelemenská Ingrid, Kožíšek Jozef
Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, Bratislava, SK-81237, 81237, Slovakia.
IUCrJ. 2025 Mar 1;12(Pt 2):198-207. doi: 10.1107/S2052252524012107.
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.
通过高分辨率X射线反射数据获得了两种配位化合物中的实验电子密度分布,一种含有中心Cu(I)原子,另一种含有Cu(II),它们均由相同的联苯二亚氨基二硫醚(bite)型配体配位,以模拟蓝铜蛋白中氧化还原反应可能的电子倾向。bite配体已适配于中心原子所需的构象。