光系统II氧演化配合物的电子结构及EPR光谱研究( EPR Spectroscopy and the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II )

T Lohmiller W Ames W Lubitz N Cox… Theoretical or Mathematical, Experimental/ catalysis density functional theory ENDOR exchange interactions (electron) hyperfine interactions magnesium compounds molecular biophysics oxidation paramagnetic resonance pigments proteins/ EPR spectroscopy electronic structure oxygen-evolving complex photosystem II electron paramagnetic resonance hyperfine spectroscopies geometric structure tetramanganese cluster spin physics quantum-mechanical description exchange-coupled oligonuclear systems half-integer spin states catalytic cycle electronic models electron nuclear double resonance ENDOR broken-symmetry density functional theory ligands bound substrate waters electron nuclear magnetic interactions water oxidation catalysis/ A7630 Electron paramagnetic resonance and relaxation (condensed matter) A7170J Nuclear states and interactions (condensed matter) A8265J Heterogeneous catalysis at surfaces and other surface reactions A7670D Electron-nuclear double resonance (ENDOR) (condensed ma

本文综述了电子顺磁共振(EPR)和相关超精细光谱在研究光系统II的析氧络合物(OEC)的四锰团簇的电子和几何结构中的应用。从Mn离子的自旋物理出发，给出了交换耦合寡核Mn体系的量子力学描述。然后，重点讨论了OEC催化循环的两个半整数自旋态，即S-0和S-2。详细描述了基于EPR和相关谱学如电子核双共振(ENOR)的电子模型的发展。本文还概述了破缺对称密度泛函理论（BS-DFT）的作用。通过电子核磁相互作用对Mn配体和结合底物水进行了表征。讨论了水氧化催化机理。

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