Tamilmani SELVARAJ, Renganathan RAJALİNGAM, Viswanathan BALASUBRAMANİAN

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Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study

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 Ni2+, Pd2+, and Pt2+ 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.

Keywords:

Carbonyl-ene reaction ZSM-5 zeolite, Density Functional Theory, Natural Bond Orbital,

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[1] J.Angelo, G.Stork, J. Am. Chem. Soc. 96 (1974) 7114

Turkish Computational and Theoretical Chemistry-Cover

ISSN: 2587-1722
Başlangıç: 2017
Yayıncı: Koray SAYIN

Arşiv

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