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题名: Cooperative activation in ring-opening hydrolysis of epoxides by Co-salen complexes: A first principle study
作者: Sun, Keju1, 2;  Li, Wei-Xue1;  Feng, Zhaochi1;  Li, Can1
通讯作者: 李微雪 ;  李灿
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2009-03-05
DOI: 10.1016/j.cplett.2009.01.044
卷: 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
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.
关键词[WOS]: CATALYTIC ASYMMETRIC-SYNTHESIS ;  DENSITY-FUNCTIONAL THEORY ;  KINETIC RESOLUTION ;  MOLECULAR CALCULATIONS ;  ENHANCED COOPERATIVITY ;  ELECTRONIC-STRUCTURE ;  TERMINAL EPOXIDES ;  METAL-SALENS ;  POTENTIALS ;  NUCLEOPHILE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000263791700021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/102485
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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