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Enantioselectivity of immobilized Mn-salen complexes: A computational study
Malek, Kourosh; Jansen, Antonius P. J.; Li, Can; van Santen, Rutger A.; Li C(李灿); Li C(李灿)
KeywordEnantioselectivity Immobilization Heterogeneous Catalysis Mn-salen Nanoporous Materials Chirality
Source PublicationJOURNAL OF CATALYSIS
2007-02-15
DOI10.1016/j.jcat.2006.11.024
Volume246Issue:1Pages:127-135
Indexed BySCI
SubtypeArticle
Department5
Funding Project503
Contribution Rank2;3
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Engineering, Chemical
WOS Research AreaChemistry ; Engineering
WOS KeywordJACOBSEN-KATSUKI EPOXIDATION ; MOLECULAR-DYNAMICS SIMULATION ; CONTINUOUS SYMMETRY MEASURES ; COMPUTER-SIMULATION ; HETEROGENEOUS CATALYSIS ; MESOPOROUS MATERIALS ; MN(SALEN) CATALYSTS ; CHIRALITY MEASURE ; OLEFINS ; MCM-41
AbstractWe use molecular dynamic simulations to investigate the origin of enantioselectivity of an anchored Mn-salen complex in MCM-41. This study provides new insight into the steric effects that relate to choices of substrate and linker and to the interplay with mesopore confinement. Avnir's continuous chirality measure method is adopted to quantify the chirality content of the Mn-salen complex. We show that the immobilized linker influences the enantioselectivity of the catalyst due to the increasing chirality content of the Mn-salen complex. Simulations with docked olefin (beta-methyl styrene) suggest that cis- and trans-substrates have different level of asymmetric induction to the Mn-salen catalyst. A trans-substrate induces higher chirality to the immobilized Mn-salen complex than cis-olefin. We rationalize the importance of immobilization and show how it relates to the steric communication between the substrate and the Mn-salen complex. These results are important for the interpretation of the en anti oselectivity of immobilized organometallic catalysts in nanoporous materials. (c) 2006 Elsevier Inc. All rights reserved.
Language英语
URL查看原文
WOS IDWOS:000244267200015
Citation statistics
Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/99695
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi C(李灿); Li C(李灿)
Affiliation1.Eindhoven Univ Technol, Schuit Inst Catalysis, NL-5600 MB Eindhoven, Netherlands
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Malek, Kourosh,Jansen, Antonius P. J.,Li, Can,et al. Enantioselectivity of immobilized Mn-salen complexes: A computational study[J]. JOURNAL OF CATALYSIS,2007,246(1):127-135.
APA Malek, Kourosh,Jansen, Antonius P. J.,Li, Can,van Santen, Rutger A.,李灿,&李灿.(2007).Enantioselectivity of immobilized Mn-salen complexes: A computational study.JOURNAL OF CATALYSIS,246(1),127-135.
MLA Malek, Kourosh,et al."Enantioselectivity of immobilized Mn-salen complexes: A computational study".JOURNAL OF CATALYSIS 246.1(2007):127-135.
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