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题名: Enantioselectivity of immobilized Mn-salen complexes: A computational study
作者: Malek, Kourosh;  Jansen, Antonius P. J.;  Li, Can;  van Santen, Rutger A.
通讯作者: 李灿
关键词: enantioselectivity ;  immobilization ;  heterogeneous catalysis ;  Mn-salen ;  nanoporous materials ;  chirality
刊名: JOURNAL OF CATALYSIS
发表日期: 2007-02-15
DOI: 10.1016/j.jcat.2006.11.024
卷: 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
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.
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
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000244267200015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99695
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.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:
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.
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