A quantum-chemical study of hydride transfer in catalytic transformations of paraffins on zeolites. Pathways through adsorbed nonclassical carbonium ions

摘要

A quantum-chemical investigation of the hydride transfer reaction in catalytic transformations of hydrocarbons on zeolits has been performed. Ab inition calculations at the MP2/6-31++G**//6-31G* level demonstrated that the activated complexes of hydride transfer reaction in catalytic transformations of paraffins on zeolites very much resemble adsorbed nonclassical carbo- ninm ions. However, these transient species are strongly held at the surface active sites by the Coulomb interaction. The calculated activation energies for reaction involving propane and isobutane are in a reasonable agreement with the experimental data.