Theoretical study on mechanism of dioxygen evolution in photosystem II. II. Molecular and electronic structures at the S3 and S4 states of oxygen-evolving complex
作者： Tomoya Ichino , Yasunori Yoshioka
DOI: 10.1016/J.CPLETT.2014.02.020
关键词: Oxygen-evolving complex 、 Substrate (chemistry) 、 Photosystem II 、 Chemistry 、 Molecule 、 Crystallography 、 Mechanism (philosophy) 、 Computational chemistry
摘要: Abstract Two reaction paths from S 2 to 3 and 4 states of OEC have been studied by the hybrid density functional method. The path 1 where added H O molecule is irrelevant substrate oxidation relevant investigated. are isoenergetic, while state remarkably stable (16.1 kcal/mol) rather than 2. [Mn4 O(W2)] (S ) OOH(W2,W6)] structures recommended for → S transitions.
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