Functionalization of zeolite ZSM-5 by hydrosilylation and acetone coupling: Synthesis, MAS NMR, and theory

A two-step postsynthetic functionalization reaction of zeolite HZSM-5 that proceeds with high selectivity at room temperature is reported. The theoretical modeling using density functional theory and cluster models of the zeolite acid site has shown that both steps are exothermic and has provided theoretical chemical shift values in agreement with the experiment.