{"title":"Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study","authors":"T. Selvaraj, R. Rajalingam, V. Balasubramanian","doi":"10.33435/TCANDTC.429557","DOIUrl":null,"url":null,"abstract":"Carbonyl-ene reaction, which involves C-C bond formation, is an essential organic reaction. Here, we explained the possibility of the C-C bond formation between HCHO and propene catalyzed with Ni 2+ , Pd 2+ , and Pt 2+ exchanged on ZSM-5 zeolite (metal-ZSM-5) by density functional theory. Pt-ZSM-5 exhibits a better activity than other metal-ZSM-5 reported in present work due to high charge transfer among the platinum and formaldehyde.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Turkish Computational and Theoretical Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.33435/TCANDTC.429557","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}
引用次数: 0
Abstract
Carbonyl-ene reaction, which involves C-C bond formation, is an essential organic reaction. Here, we explained the possibility of the C-C bond formation between HCHO and propene catalyzed with Ni 2+ , Pd 2+ , and Pt 2+ exchanged on ZSM-5 zeolite (metal-ZSM-5) by density functional theory. Pt-ZSM-5 exhibits a better activity than other metal-ZSM-5 reported in present work due to high charge transfer among the platinum and formaldehyde.
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