| Project/Area Number |
21550014
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | 公益財団法人豊田理化学研究所 (2011)
Toyota Physical & Chemical Research Institute (2009-2010) |
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Principal Investigator |
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| Co-Investigator(Renkei-kenkyūsha) |
KAMIYA Nobuo 大阪市立大学, 理学研究科, 教授 (60152865)
SHEN Kenjin 岡山大学, 自然科学研究科, 教授 (60261161)
NAKAMURA Haruki 大阪大学, 蛋白質研究所, 教授 (80134485)
OKUMURA Mitsutaka 大阪大学, 理学研究科, 教授 (40356712)
YAMANAKA Syusuke 大阪大学, 理学研究科, 助教 (10324865)
KAWAKAMI Takashi 大阪大学, 理学研究科, 助教 (30321748)
KITAGAWA Yasutaka 大阪大学, 理学研究科, 助教 (60362612)
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| Project Period (FY) |
2009 – 2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2011: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2010: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2009: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 生体内多核遷移金属錯体 / 電子構造 / 化学反応性 / 機能発現 / 理論的研究 / p. 450 / MMO, OEC, PSII / p-450 / CaMn_4O_5クラスター / OEC / 光合成PSII / 水分解反応 / メタンモノオキシゲネース / 酸素添加反応 / 遷移状態計算 / 光合成活性中心 / 反応機構 / CaMn405クラスター / MRCC / UB3LYP / p450 / ラジカル機構 |
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| Research Abstract |
We have developed theoretical methods for elucidation of electronic and spin structures of multi-nuclear transition-metal complexes in biological systems such as CaM4O5 cluster in the oxygen-evolving complex(OEC) of photosystem II(PSII). The electronic and spin structures elucidated by theoretical calculations have been applied for investigation and prediction of chemical reactivity such as water oxidation mechanism at OEC of PSII and biological functions such as electron transfer.
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