{"title":"金属包封ZSM-5由甲醛和丙烯形成3-丁烯-1-醇的密度泛函理论研究","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":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"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\":\"1 1\",\"pages\":\"\"},\"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}","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}
Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study
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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