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Formation of Mo-carbene active sites in Mo/Beta zeolite catalysts with different olefins: Theoretical exploration of possible reaction pathways and substituent effects
Guan, Jing1; Yang, Gang1; Zhou, Danhong1,2; Zhang, Weiping1; Liu, Xianchun1; Han, Xiuwen1; Bao, Xinhe1; Bao XH(包信和); Bao XH(包信和)
关键词Density Functional Calculations Mo-carbene Olefin Metathesis Substituent Effects Zeolite
刊名CATALYSIS COMMUNICATIONS
2008-07-20
DOI10.1016/j.catcom.2008.05.020
9期:13页:2213-2216
收录类别SCI
文章类型Article
部门归属5
项目归属502
产权排名1;1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]METATHESIS ACTIVITY ; FE/ZSM-5 ZEOLITE ; MAS NMR ; DENSITY ; SILICA ; HYDRODESULFURIZATION ; MOLYBDENUM ; COMPLEXES ; BETA
英文摘要Metal-carbenes act as the active sites in varieties of important reactions, and in this work, the possible pathways of Mo-carbene formation in Mo/Beta zeolite were explored by density functional calculations. Four chiral oxametallacyclobutane intermediates of different energies were determined for either propylene or 2-butylene, corresponding to the four independent reaction pathways. The main products were Mo-methylidene for propylene and syn-Mo-ethylidene for 2-butylene, respectively. On the basis of energy profiles, the activities of producing the Mo-carbene species were found to decrease in the order of propylene > 2-butylene > ethylene, which were the compromising results of electrophilic and steric effects. (C) 2008 Elsevier B.V. All rights reserved.
语种英语
原文出处查看原文
WOS记录号WOS:000257973600016
引用统计
被引频次:20[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/321008/100645
专题中国科学院大连化学物理研究所
通讯作者Bao XH(包信和); Bao XH(包信和)
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Liaoning Normal Univ, Coll Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China
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GB/T 7714
Guan, Jing,Yang, Gang,Zhou, Danhong,et al. Formation of Mo-carbene active sites in Mo/Beta zeolite catalysts with different olefins: Theoretical exploration of possible reaction pathways and substituent effects[J]. CATALYSIS COMMUNICATIONS,2008,9(13):2213-2216.
APA Guan, Jing.,Yang, Gang.,Zhou, Danhong.,Zhang, Weiping.,Liu, Xianchun.,...&包信和.(2008).Formation of Mo-carbene active sites in Mo/Beta zeolite catalysts with different olefins: Theoretical exploration of possible reaction pathways and substituent effects.CATALYSIS COMMUNICATIONS,9(13),2213-2216.
MLA Guan, Jing,et al."Formation of Mo-carbene active sites in Mo/Beta zeolite catalysts with different olefins: Theoretical exploration of possible reaction pathways and substituent effects".CATALYSIS COMMUNICATIONS 9.13(2008):2213-2216.
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