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Solvolysis Mechanisms of RNA Phosphodiester Analogues Promoted by Mononuclear Zinc(II) Complexes: Mechanisic Determination upon Solvent Medium and Ligand Effects
Zhang, Xuepeng1; Zhu, Yajie1; Gao, Hui2; Zhao, Cunyuan1
2014-11-17
发表期刊INORGANIC CHEMISTRY
卷号53期号:22页码:11903-11912
摘要The solvolysis mechanisms of RNA phosphodiester model 2-(hydroxypropyl)-4-nitrophenyl phosphate (HpPNP) catalyzed by mononuclear zinc(II) complexes are investigated in the paper via a theoretical approach. The general-base-catalyzed (GBC) and specific-base-catalyzed (SBC) mechanisms are thoroughly discussed in the paper, and the calculations indicate a SBC mechanism (also named as the direct nucleophilic attack mechanism) when the cyclization of HpPNP is promoted by the Zn:[12]aneN(3) complex ([12]aneN(3) = 1,5,9-triazacyclododecane). The ligand effect is considered by involving two different catalysts, and the results show that the increasing size catalyst provides a lower energy barrier and a significant mechanistic preference to the SBC mechanism. The solvent medium effect is also explored, and reduced polarity/dielectric constant solvents, such as light alcohols methanol and ethanol, are more favorable. Ethanol is proven to be a good solvent medium because of its low dielectric constant. The computational results are indicative of concerted pathways. Our theoretical results are consistent with and well interpret the experimental observations and, more importantly, provide practical suggestions on the catalyst design and selection of reaction conditions.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1021/ic501084a
研究领域[WOS]Chemistry
关键词[WOS]DINUCLEAR ZN(II) COMPLEX ; ACTIVATED PHOSPHATE DIESTER ; METAL-IONS ; ARTIFICIAL METALLONUCLEASES ; COBALT(III) COMPLEX ; FUNCTIONAL-GROUPS ; DNA HYDROLYSIS ; CLEAVAGE ; MODEL ; REACTIVITY
收录类别SCI
语种英语
WOS类目Chemistry, Inorganic & Nuclear
WOS记录号WOS:000345264100010
引用统计
被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/10774
专题中国科学院广州能源研究所
作者单位1.Sun Yat Sen Univ, Sch Chem & Chem Engn, MOE Key Lab Bioinorgan & Synthet Chem, Guangzhou 510275, Guangdong, Peoples R China
2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
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Zhang, Xuepeng,Zhu, Yajie,Gao, Hui,et al. Solvolysis Mechanisms of RNA Phosphodiester Analogues Promoted by Mononuclear Zinc(II) Complexes: Mechanisic Determination upon Solvent Medium and Ligand Effects[J]. INORGANIC CHEMISTRY,2014,53(22):11903-11912.
APA Zhang, Xuepeng,Zhu, Yajie,Gao, Hui,&Zhao, Cunyuan.(2014).Solvolysis Mechanisms of RNA Phosphodiester Analogues Promoted by Mononuclear Zinc(II) Complexes: Mechanisic Determination upon Solvent Medium and Ligand Effects.INORGANIC CHEMISTRY,53(22),11903-11912.
MLA Zhang, Xuepeng,et al."Solvolysis Mechanisms of RNA Phosphodiester Analogues Promoted by Mononuclear Zinc(II) Complexes: Mechanisic Determination upon Solvent Medium and Ligand Effects".INORGANIC CHEMISTRY 53.22(2014):11903-11912.
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