QUANTUMCHEMICAL STUDY OF THE ISOBUTANE CRACKING ON ZEOLITES

The ab initio quantumchemical investigation of the elementary steps of the catalytic isobutane cracking is presented. A reasonable agreement between experimental and theoretical activation energies is found. Th e obtained results demonstrate that the adsorbed carbenium and carboni um ions represent not the really existing reaction intermediates, but the high-energy transition states of the corresponding elementary reac tions. This results in much higher activation energies than for the si milar reactions in homogeneous super-acid solutions.