We investigated the Diels-Alder (DA) reaction between furan and methyl acrylate over Lewis acidic Sn-Beta zeolite exchanged with Li, Na, K, Be, Mg and Ca cations by using density functional calculations. Sn-Beta requires lower barrier compared to uncatalyzed system due to its higher charge transfer from the furan to the adsorbed methyl acrylate, at the transition state. The catalytic activity for the CC bond formation in DA reaction can be altered by the exchange of cations in Sn-Beta. The catalytic activity of different tetravalent metal centers (Zr and Hf) substituted into Li-Sn-Beta is finally compared and found to be similar.

通过使用密度泛函计算，我们研究了在交换了Li，Na，K，Be，Mg和Ca阳离子的Lewis酸性Sn-Beta沸石上，呋喃和丙烯酸甲酯之间的Diels-Alder（DA）反应。与未催化体系相比，Sn-Beta需要较低的势垒，因为它在过渡态时从呋喃向吸附的丙烯酸甲酯的电荷转移更高。在DA反应中形成C C键的催化活性可以通过Sn-Beta中阳离子的交换来改变。最后比较了取代成Li-Sn-Beta的不同四价金属中心（Zr和Hf）的催化活性，发现它们相似。