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Cooperative activation in ring-opening hydrolysis of epoxides by Co-salen complexes: A first principle study
Sun, Keju1,2; Li, Wei-Xue1; Feng, Zhaochi1; Li, Can1; Li WX(李微雪); Li C(李灿)
刊名CHEMICAL PHYSICS LETTERS
2009-03-05
DOI10.1016/j.cplett.2009.01.044
470期:4-6页:259-263
收录类别SCI
文章类型Article
部门归属5
项目归属507,503
产权排名1;1
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]CATALYTIC ASYMMETRIC-SYNTHESIS ; DENSITY-FUNCTIONAL THEORY ; KINETIC RESOLUTION ; MOLECULAR CALCULATIONS ; ENHANCED COOPERATIVITY ; ELECTRONIC-STRUCTURE ; TERMINAL EPOXIDES ; METAL-SALENS ; POTENTIALS ; NUCLEOPHILE
英文摘要Density functional theory calculations were used to study the cooperative activations of the epoxide ringopening hydrolysis catalyzed by the Co-salen complexes. We find that the activation energies of the reactions with two Co-salen catalysts are significantly lower than that of single catalyst. The cooperation effect comes not only from the simultaneous activation of both reactants but also from the cooperative charge transfer during the reactions. The transition states analysis indicates that the preferential reaction pathway is a SN(2) reaction, which explains the second order kinetic dependence on the concentration of the catalysts found in the experiments. (C) 2009 Elsevier B. V. All rights reserved.
语种英语
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WOS记录号WOS:000263791700021
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被引频次:11[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/321008/102485
专题中国科学院大连化学物理研究所
通讯作者Li WX(李微雪); Li C(李灿)
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
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GB/T 7714
Sun, Keju,Li, Wei-Xue,Feng, Zhaochi,et al. Cooperative activation in ring-opening hydrolysis of epoxides by Co-salen complexes: A first principle study[J]. CHEMICAL PHYSICS LETTERS,2009,470(4-6):259-263.
APA Sun, Keju,Li, Wei-Xue,Feng, Zhaochi,Li, Can,李微雪,&李灿.(2009).Cooperative activation in ring-opening hydrolysis of epoxides by Co-salen complexes: A first principle study.CHEMICAL PHYSICS LETTERS,470(4-6),259-263.
MLA Sun, Keju,et al."Cooperative activation in ring-opening hydrolysis of epoxides by Co-salen complexes: A first principle study".CHEMICAL PHYSICS LETTERS 470.4-6(2009):259-263.
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