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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)
关键词Enantioselectivity Immobilization Heterogeneous Catalysis Mn-salen Nanoporous Materials Chirality
刊名JOURNAL OF CATALYSIS
2007-02-15
DOI10.1016/j.jcat.2006.11.024
246期:1页:127-135
收录类别SCI
文章类型Article
部门归属5
项目归属503
产权排名2;3
WOS标题词Science & Technology ; Physical Sciences ; Technology
类目[WOS]Chemistry, Physical ; Engineering, Chemical
研究领域[WOS]Chemistry ; Engineering
关键词[WOS]JACOBSEN-KATSUKI EPOXIDATION ; MOLECULAR-DYNAMICS SIMULATION ; CONTINUOUS SYMMETRY MEASURES ; COMPUTER-SIMULATION ; HETEROGENEOUS CATALYSIS ; MESOPOROUS MATERIALS ; MN(SALEN) CATALYSTS ; CHIRALITY MEASURE ; OLEFINS ; MCM-41
英文摘要We 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.
语种英语
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WOS记录号WOS:000244267200015
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被引频次:23[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/321008/99695
专题中国科学院大连化学物理研究所
通讯作者Li C(李灿); Li C(李灿)
作者单位1.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
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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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