Enantioselectivity of immobilized Mn-salen complexes: A computational study
文献类型：期刊论文
| 作者 | Malek, Kourosh; Jansen, Antonius P. J.; Li, Can; van Santen, Rutger A. |
| 刊名 | journal of catalysis
 |
| 出版日期 | 2007-02-15 |
| 卷号 | 246期号:1页码:127-135 |
| 关键词 | enantioselectivity immobilization heterogeneous catalysis Mn-salen nanoporous materials chirality |
| 产权排序 | 2;3 |
| 通讯作者 | 李灿 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000244267200015 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/99695]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 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..(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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