@article{article_429557, title={Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study}, journal={Turkish Computational and Theoretical Chemistry}, volume={2}, pages={28–35}, year={2018}, DOI={10.33435/tcandtc.429557}, author={Selvaraj, Tamilmani and Rajalingam, Renganathan and Balasubramanian, Viswanathan}, keywords={Carbonyl-ene reaction,ZSM-5 zeolite,Density Functional Theory,Natural Bond Orbital}, abstract={<p class="MsoNormal" style="margin-bottom:.0001pt;text-align:justify;text-indent:.5in;line-height:150%;"> <span style="font-size:12pt;line-height:150%;font-family:’Times New Roman’, serif;">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 <sup>2+ </sup>, Pd <sup>2+ </sup>,
and Pt <sup>2+ </sup> 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.  </span> </p> <p> </p>}, number={2}, publisher={Koray SAYIN}