Investigation of the 1,4-Butanediol Dehydrogenation over Si0_2 Using AMI Method

摘要

Using a semiempirical Austin model 1 method,the dehydrogenation of 1,4-butanediol over SiO_2 was studied.The model consisting of the four-membered cyclic cluster of SiO_4 fragments,the surface basic centers of silica ((ident to)SiO~-),and proton as an acidic site were used in calculation.According to our mechanism,the reaction is thought to proceed as follows:a proton from the Brans ted site attack H_alpha of 1,4-butanediol and then diol loses a hydrogen molecule to form the carbocation,which transfers the proton from OH group to the basic site of the catalyst and converts simultaneously into 4-hydroxybutanal.