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First-Principles Study on Structural and Chemical Asymmetry of a Biomimetic Water-Splitting Dimanganese Complex
Zhou, Ting1; Lin, Xiangsong2,3; Zheng, Xiao1,4
刊名JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2013-02-01
DOI10.1021/ct301034j
9期:2页:1073-1080
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]OXYGEN-EVOLVING COMPLEX ; O BOND FORMATION ; CORRELATED MOLECULAR CALCULATIONS ; GAUSSIAN-BASIS SETS ; MU-OXO MIMICS ; PHOTOSYSTEM-II ; O-2 EVOLUTION ; ARTIFICIAL PHOTOSYNTHESIS ; HYSCORE SPECTROSCOPY ; ANGSTROM RESOLUTION
英文摘要Density-functional theory calculations are carried out for a biomimetic dimanganese complex, [H2O(terpy)-Mn-III(mu-O)(2)Mn-IV(terpy)OH2](3+)(1, terpy = 2,2':6',2 ''-terpyridine), which is a structural model for the oxygen evolving center of photosystem II. Theoretical investigations aim at elucidating the asymmetry features in the geometric and electronic structures of complex 1, as well as their influences on the chemical functions of the two manganese centers, in the presence of water solvent. With the insight gained from the first-principles calculations, we study the oxidation state of complex 1 in the acetate buffer solution. Both the thermodynamic and kinetic aspects are explored in detail, and the structural and chemical asymmetry of the two manganese centers is fully considered. It is found that the larger steric repulsion associated with the Mn(IV) center plays a decisive role, which leads to the predominant acetate coordination at the Mn(III) ion. This thus resolves the existing controversy on the preferential acetate binding to complex 1.
语种英语
WOS记录号WOS:000315018300024
引用统计
被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137720
专题中国科学院大连化学物理研究所
作者单位1.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China
4.Guizhou Normal Coll, Inst Appl Phys, Guizhou Prov Key Lab Computat Nanomat Sci, Guiyang 550018, Guizhou, Peoples R China
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GB/T 7714
Zhou, Ting,Lin, Xiangsong,Zheng, Xiao. First-Principles Study on Structural and Chemical Asymmetry of a Biomimetic Water-Splitting Dimanganese Complex[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2013,9(2):1073-1080.
APA Zhou, Ting,Lin, Xiangsong,&Zheng, Xiao.(2013).First-Principles Study on Structural and Chemical Asymmetry of a Biomimetic Water-Splitting Dimanganese Complex.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,9(2),1073-1080.
MLA Zhou, Ting,et al."First-Principles Study on Structural and Chemical Asymmetry of a Biomimetic Water-Splitting Dimanganese Complex".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9.2(2013):1073-1080.
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