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题名: Computational Design of Iron Diphosphine Complexes with Pendant Amines for Hydrogenation of CO2 to Methanol: A Mimic of [NiFe] Hydrogenase
作者: Chen, Xiangyang1, 2; Jing, Yuanyuan1; Yang, Xinzheng1
关键词: carbon dioxide ; density functional calculations ; hydrogenases ; hydrogenation ; methanol
刊名: CHEMISTRY-A EUROPEAN JOURNAL
发表日期: 2016-06-20
卷: 22, 期:26, 页:8897-8902
收录类别: SCI
英文摘要: Inspired by the active-site structure of the [NiFe] hydrogenase, we have computationally designed the iron complex [(P2N2tBu)-N-tBu)Fe(CN)(2)CO] by using an experimentally ready-made diphosphine ligand with pendant amines for the hydrogenation of CO2 to methanol. Density functional theory calculations indicate that the rate-determining step in the whole catalytic reaction is the direct hydride transfer from the Fe center to the carbon atom in the formic acid with a total free energy barrier of 28.4 kcal mol(-1) in aqueous solution. Such a barrier indicates that the designed iron complex is a promising low-cost catalyst for the formation of methanol from CO2 and H-2 under mild conditions. The key role of the diphosphine ligand with pendent amine groups in the reaction is the assistance of the cleavage of H-2 by forming a Fe-H delta-center dot center dot center dot H delta+-N dihydrogen bond in a fashion of frustrated Lewis pairs.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35195
Appears in Collections:分子动态与稳态结构实验室_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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