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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)
Source PublicationCHEMICAL PHYSICS LETTERS
2009-03-05
DOI10.1016/j.cplett.2009.01.044
Volume470Issue:4-6Pages:259-263
Indexed BySCI
SubtypeArticle
Department5
Funding Project507,503
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordCATALYTIC ASYMMETRIC-SYNTHESIS ; DENSITY-FUNCTIONAL THEORY ; KINETIC RESOLUTION ; MOLECULAR CALCULATIONS ; ENHANCED COOPERATIVITY ; ELECTRONIC-STRUCTURE ; TERMINAL EPOXIDES ; METAL-SALENS ; POTENTIALS ; NUCLEOPHILE
AbstractDensity 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.
Language英语
URL查看原文
WOS IDWOS:000263791700021
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/102485
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi WX(李微雪); Li C(李灿)
Affiliation1.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
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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