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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)
KeywordDensity Functional Calculations Mo-carbene Olefin Metathesis Substituent Effects Zeolite
Source PublicationCATALYSIS COMMUNICATIONS
2008-07-20
DOI10.1016/j.catcom.2008.05.020
Volume9Issue:13Pages:2213-2216
Indexed BySCI
SubtypeArticle
Department5
Funding Project502
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordMETATHESIS ACTIVITY ; FE/ZSM-5 ZEOLITE ; MAS NMR ; DENSITY ; SILICA ; HYDRODESULFURIZATION ; MOLYBDENUM ; COMPLEXES ; BETA
AbstractMetal-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.
Language英语
URL查看原文
WOS IDWOS:000257973600016
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/100645
Collection中国科学院大连化学物理研究所
Corresponding AuthorBao XH(包信和); Bao XH(包信和)
Affiliation1.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
Recommended Citation
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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