クラスター錯体, 混合金属, 有効共有結合電荷, DV-Xα法, キュバン型錯体
Plants synthesize an organic matter and an oxygen gas from the water and the carbon dioxide as a raw material through a photosynthesis. In this process, a photosystem II complex (PS II) in the chloroplast in the cell contributes for the oxygen evolution and the decomposition of water. Synthesis of the oxygen is performed by a Mn4Ca complex, which is the oxygen-evolving center pf PS II within. The oxygen-evolving center acts as a catalyst, thereby forming a catalyst cycle. The cycle evolves the oxygen through the four intermediate states with the different structures. This cycle is called a Kok cycle. Each structure of the oxygen-evolving center in the Kok cycle has not been elucidated up to now. In this study, for the purpose of elucidation of the mechanism of the oxygen evolution, we investigate the structure of the oxygen-evolving center in the Kok cycle, and evaluated by Discrete Variational Xα, which in a molecular orbital method.
