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题名: New theoretical insights into epoxidation of alkenes by immobilized Mn-salen complexes in mesopores: Effects of substrate, linker and confinement
作者: Malek, Kourosh;  Li, Can;  van Santen, Rutger A.
关键词: enantioselectivity ;  Mn-salen ;  immobilization ;  density functional theory ;  heterogeneous catalysis ;  nanoporous materials ;  chirality
刊名: JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
发表日期: 2007-06-18
DOI: 10.1016/j.molcata.2007.02.037
卷: 271, 期:1-2, 页:98-104
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The origin of enantioselectivity in the epoxidation reaction of cis- and trans-methylstyrene, catalyzed by anchored oxo-Mn-v-salen into MCM-41 channels, is investigated by applying density functional calculations in combination with molecular mechanics methodologies. The calculations provide new insights on the importance of electronic and steric effects of the salen ligand, substrate, immobilizing linker and MCM-41 confinement. Based on the assumption that the formation of a radical intermediate is the key step along the reaction path, the calculations are performed on a catalytic surface with triplet spin-state, comprising no Mn-salen spin-crossing. We rationalize the effect of immobilization and show how that correlates with the linker and substrate choices. We show that although a trans-substrate has a higher level of asymmetric induction to the immobilized Mn-salen complex than that to a homogeneous catalyst, the reaction path is more in favor of the cis-substrate. The MCM-41 channel reduces the energy barriers and enhances the enantioselectivity by influencing geometrical distortions of the Mn-salen complex. (C) 2007 Elsevier B.V. All rights reserved.
关键词[WOS]: ENANTIOSELECTIVE EPOXIDATION ;  HETEROGENEOUS CATALYSIS ;  MN(SALEN) CATALYSTS ;  OLEFINS ;  DENSITY
语种: 英语
WOS记录号: WOS:000246908500018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140646
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, ST SKA, 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,Li, Can,van Santen, Rutger A.. New theoretical insights into epoxidation of alkenes by immobilized Mn-salen complexes in mesopores: Effects of substrate, linker and confinement[J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,2007,271(1-2):98-104.
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