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Computational study on the interactions between the templates and MCM-22 zeolite
Zhou, DH; Yang, MM; Wang, Y; Yang, G; Liu, XC
关键词Mcm-22 Zeolite Template Host-guest Non-bonding Interactions Monte Carlo Calculation Molecular Mechanics
刊名CHINESE JOURNAL OF INORGANIC CHEMISTRY
2004
20期:1页:41-47
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Inorganic & Nuclear
研究领域[WOS]Chemistry
关键词[WOS]MAS-NMR ; CATALYSTS ; ADSORPTION ; LOCATION ; ALUMINUM ; ACIDITY ; ABILITY ; FTIR ; AL
英文摘要Monte Carlo simulation and molecular mechanics techniques have been used to predict the location and orientation of hexamethyleneimine (HMI) template molecules in the channels of MCM-22 zeolite. The calculation results show that the HMI molecules can stably dock in the supercages, the crossing windows and the sinusoidal channels of the zeolite. By energy minimization for the guest-host non-bonding interactions between the templates and the framework, which including VDW, Columbic interactions, we draw the conclusion that the interactions are mostly contributed by VDW attractions. The results in this paper provide important information for understanding the structure directing effect of the template and its orientating effect on the location of the framework aluminum atoms on the framework.
语种英语
WOS记录号WOS:000187803500007
引用统计
被引频次:3[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/321008/139495
专题中国科学院大连化学物理研究所
作者单位1.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
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GB/T 7714
Zhou, DH,Yang, MM,Wang, Y,et al. Computational study on the interactions between the templates and MCM-22 zeolite[J]. CHINESE JOURNAL OF INORGANIC CHEMISTRY,2004,20(1):41-47.
APA Zhou, DH,Yang, MM,Wang, Y,Yang, G,&Liu, XC.(2004).Computational study on the interactions between the templates and MCM-22 zeolite.CHINESE JOURNAL OF INORGANIC CHEMISTRY,20(1),41-47.
MLA Zhou, DH,et al."Computational study on the interactions between the templates and MCM-22 zeolite".CHINESE JOURNAL OF INORGANIC CHEMISTRY 20.1(2004):41-47.
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