Cyanosilylation of Aldehydes Catalyzed by MIL-101(Cr): A Theoretical Investigation

The Metal-Organic Frameworks (MOFs) compose a class of solids with promising applicability. There are many different structures and many distinct ways to synthesize new solids based on previously known MOFs. The understanding of these materials at molecular level is very important, because it can assist the design of solids with optimized properties to a desired application. The cyanosilylation of aldehydes is a reaction which can be used to evaluate the catalytic performance of a material as Lewis acid or base. However, it is experimentally difficult to identify the most relevant sites. In this work, DFT calculations were used aiming to get information about the important chemical structural characteristics of the MOF MIL-101(Cr) which explain its catalytic activity to the cyanosilylation reaction. The investigation shows that when this MOF acts as a Lewis acidic catalyst the cyanosilylation is 10(10) times faster than the non-catalyzed process.