from first principles PP-I-1

PP-III-121Catalysis on Zeolites: Solketal Formation MechanismMaximov A.L., Nekhaev A.I., Ramazanov D.N., Samoilov V.O.A.V. Topchiev Institute of Petrochemical Synthesis RAS, Moscow, Russiamax@ips.ac.ruBased on reported data and received results in our studies, we suggest the followingmechanism of solketal formation. The active acid centre in zeolite surface is represented as afragment I. In its basis is an octahedral aluminum atom, which is connected with zeoliteframe. Herewith the oxygen atom of acetone is protonated with localization positive chargeon it. A glycerin molecule interacts with protonated acetone. As a result of electron densityredistribution the intermediate IIis formed, which loses watermolecule with formation thecation III. The intermediate III isturned into the cyclic cation IV,which returns proton with regenerationof the active centre I, atthat itself transforms in solketal.The study is executed under partial finance support of Program RAS Presidium No.3“Energetic aspects of advanced processing of fossil fuels and renewable hydrocarbonfeedstocks” (program code 3P, executive code X9717).282